- 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 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 violation=0.1 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.38, residual support = 45.7: O HA MET 11 - HN MET 11 2.77 +/- 0.21 96.699% * 96.0401% (0.95 3.38 45.71) = 99.985% kept HA ALA 12 - HN MET 11 5.09 +/- 0.49 3.257% * 0.4358% (0.73 0.02 12.63) = 0.015% HA GLU- 14 - HN MET 11 11.18 +/- 1.27 0.043% * 0.3640% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 20.92 +/- 2.33 0.001% * 0.1852% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 29.36 +/- 2.05 0.000% * 0.5540% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 30.98 +/- 2.26 0.000% * 0.4587% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 36.55 +/- 2.80 0.000% * 0.5206% (0.87 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 33.89 +/- 3.42 0.000% * 0.2253% (0.38 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 38.59 +/- 2.78 0.000% * 0.5206% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 31.36 +/- 2.29 0.000% * 0.1497% (0.25 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 37.83 +/- 2.96 0.000% * 0.4123% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 39.73 +/- 2.86 0.000% * 0.1336% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.31, 8.37, 125.10 ppm): 9 chemical-shift based assignments, quality = 0.519, support = 2.93, residual support = 12.4: O HA ALA 12 - HN ALA 12 2.79 +/- 0.20 38.814% * 60.0712% (0.71 2.45 12.24) = 50.180% kept O HA MET 11 - HN ALA 12 2.58 +/- 0.10 61.082% * 37.8971% (0.32 3.41 12.63) = 49.819% kept HA GLU- 14 - HN ALA 12 8.09 +/- 0.84 0.104% * 0.4941% (0.72 0.02 0.02) = 0.001% HA LEU 104 - HN ALA 12 28.85 +/- 2.06 0.000% * 0.3785% (0.55 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 12 26.51 +/- 1.14 0.000% * 0.2036% (0.30 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 35.09 +/- 1.95 0.000% * 0.4941% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 28.33 +/- 1.93 0.000% * 0.1235% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 33.75 +/- 1.67 0.000% * 0.1689% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 35.79 +/- 1.72 0.000% * 0.1689% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 1.7, residual support = 5.11: O HA ALA 12 - HN SER 13 2.51 +/- 0.19 97.603% * 82.8442% (0.14 1.70 5.11) = 99.958% kept HA GLU- 14 - HN SER 13 4.76 +/- 0.34 2.397% * 1.4237% (0.20 0.02 6.67) = 0.042% HA PHE 59 - HN SER 13 24.54 +/- 1.06 0.000% * 3.7851% (0.53 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 27.39 +/- 1.50 0.000% * 3.7851% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 30.21 +/- 1.45 0.000% * 7.0518% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 32.78 +/- 1.63 0.000% * 1.1100% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.06, residual support = 7.2: O QB SER 13 - HN SER 13 2.89 +/- 0.26 99.983% * 95.3814% (0.87 2.06 7.20) = 100.000% kept HB3 SER 37 - HN SER 13 15.24 +/- 2.09 0.009% * 1.0479% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 15.41 +/- 1.84 0.008% * 0.9588% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 28.12 +/- 1.08 0.000% * 0.9588% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 31.69 +/- 1.11 0.000% * 1.0479% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 30.23 +/- 1.78 0.000% * 0.6053% (0.57 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.2: O HA GLN 17 - HN VAL 18 2.55 +/- 0.06 99.722% * 98.3717% (0.81 5.47 51.18) = 100.000% kept HA GLU- 15 - HN VAL 18 7.06 +/- 0.10 0.226% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.50 +/- 0.33 0.012% * 0.3973% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 10.07 +/- 0.24 0.027% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 14.19 +/- 0.28 0.003% * 0.3290% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 13.10 +/- 1.15 0.007% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.19 +/- 0.74 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 18.04 +/- 0.30 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 20.52 +/- 1.34 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.9, residual support = 76.2: O HA VAL 18 - HN VAL 18 2.89 +/- 0.01 99.319% * 96.2886% (0.36 5.90 76.16) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.70 +/- 0.08 0.639% * 0.3897% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 11.06 +/- 0.33 0.032% * 0.7540% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 15.90 +/- 0.77 0.004% * 0.6960% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 18.07 +/- 0.48 0.002% * 0.7540% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 17.10 +/- 0.57 0.002% * 0.4921% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.49 +/- 0.60 0.002% * 0.3573% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 23.54 +/- 0.54 0.000% * 0.2683% (0.30 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.11, residual support = 6.67: O HA SER 13 - HN GLU- 14 2.38 +/- 0.14 99.071% * 94.8025% (0.67 2.11 6.67) = 99.991% kept HA GLU- 15 - HN GLU- 14 5.40 +/- 0.51 0.904% * 0.8999% (0.67 0.02 1.01) = 0.009% HA GLN 17 - HN GLU- 14 10.16 +/- 0.76 0.019% * 0.6771% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 14.02 +/- 2.29 0.005% * 0.6771% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 17.05 +/- 1.43 0.001% * 0.7788% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 20.82 +/- 0.85 0.000% * 0.8820% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.12 +/- 0.95 0.001% * 0.1845% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 24.61 +/- 0.78 0.000% * 0.7466% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 23.48 +/- 1.09 0.000% * 0.2076% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.53 +/- 0.65 0.000% * 0.1439% (0.11 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 276 (7.72, 8.66, 110.73 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 4.34, residual support = 18.5: HN GLN 17 - HN GLY 16 2.35 +/- 0.08 99.987% * 88.7616% (0.13 4.34 18.49) = 100.000% kept HN ALA 61 - HN GLY 16 12.45 +/- 0.43 0.005% * 2.9939% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 11.69 +/- 0.69 0.007% * 0.4661% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.54 +/- 0.41 0.001% * 2.0749% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 20.51 +/- 0.76 0.000% * 2.7884% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 25.55 +/- 0.60 0.000% * 2.9151% (0.94 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.34, residual support = 18.5: T HN GLY 16 - HN GLN 17 2.35 +/- 0.08 100.000% * 99.3292% (1.00 4.34 18.49) = 100.000% kept HN SER 117 - HN GLN 17 22.20 +/- 0.46 0.000% * 0.4112% (0.90 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 24.03 +/- 0.44 0.000% * 0.2596% (0.57 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.503, support = 2.63, residual support = 8.3: O HA GLU- 15 - HN GLY 16 2.65 +/- 0.09 97.271% * 30.0821% (0.47 2.62 7.68) = 94.275% kept HA GLN 17 - HN GLY 16 4.86 +/- 0.07 2.612% * 68.0096% (0.97 2.91 18.49) = 5.724% kept HA SER 13 - HN GLY 16 8.80 +/- 0.50 0.081% * 0.2298% (0.47 0.02 0.02) = 0.001% HA VAL 42 - HN GLY 16 12.10 +/- 0.60 0.011% * 0.3244% (0.67 0.02 0.02) = 0.000% HA SER 37 - HN GLY 16 13.03 +/- 0.89 0.008% * 0.4680% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 11.94 +/- 0.67 0.013% * 0.1457% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 15.12 +/- 0.38 0.003% * 0.2117% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.65 +/- 0.38 0.001% * 0.4557% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 23.38 +/- 0.46 0.000% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.774, support = 0.0197, residual support = 0.0197: HA VAL 18 - HN GLY 16 6.48 +/- 0.09 58.630% * 12.6997% (0.90 0.02 0.02) = 74.038% kept HA VAL 70 - HN GLY 16 6.96 +/- 0.63 40.007% * 6.1679% (0.44 0.02 0.02) = 24.536% kept HA LYS+ 33 - HN GLY 16 13.43 +/- 0.70 0.774% * 10.5138% (0.75 0.02 0.02) = 0.809% HA GLU- 29 - HN GLY 16 16.18 +/- 0.73 0.249% * 12.3380% (0.87 0.02 0.02) = 0.305% HA GLN 32 - HN GLY 16 16.69 +/- 0.65 0.204% * 9.4500% (0.67 0.02 0.02) = 0.191% HA SER 48 - HN GLY 16 22.95 +/- 0.57 0.030% * 12.6997% (0.90 0.02 0.02) = 0.038% HA GLN 116 - HN GLY 16 20.46 +/- 0.63 0.059% * 6.1679% (0.44 0.02 0.02) = 0.036% HB2 SER 82 - HN GLY 16 26.11 +/- 0.77 0.014% * 13.2768% (0.94 0.02 0.02) = 0.018% HD2 PRO 52 - HN GLY 16 24.40 +/- 0.85 0.021% * 6.6964% (0.47 0.02 0.02) = 0.014% HA ALA 88 - HN GLY 16 26.43 +/- 0.61 0.013% * 9.9899% (0.71 0.02 0.02) = 0.013% Distance limit 3.66 A violated in 20 structures by 2.26 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 4.93, residual support = 74.0: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 60.266% * 82.1393% (0.99 5.29 83.77) = 88.266% kept HA GLU- 15 - HN GLN 17 3.09 +/- 0.04 39.651% * 16.5955% (0.49 2.18 0.79) = 11.733% kept HA SER 13 - HN GLN 17 9.57 +/- 0.71 0.052% * 0.1524% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 11.95 +/- 0.41 0.012% * 0.2151% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 14.80 +/- 0.86 0.004% * 0.3103% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.52 +/- 0.23 0.006% * 0.1404% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 13.01 +/- 0.47 0.007% * 0.0966% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.92 +/- 0.27 0.001% * 0.3021% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 21.79 +/- 0.31 0.000% * 0.0483% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 1.0, residual support = 83.8: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 93.1582% (0.70 1.00 83.77) = 100.000% kept HN LEU 123 - HE22 GLN 17 22.45 +/- 0.93 0.000% * 1.6306% (0.61 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 23.23 +/- 1.11 0.000% * 1.7782% (0.67 0.02 0.02) = 0.000% T HE21 GLN 17 - HE22 GLN 32 23.53 +/- 2.03 0.000% * 1.0716% (0.40 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 23.82 +/- 0.91 0.000% * 0.2544% (0.10 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 31.19 +/- 0.93 0.000% * 0.9379% (0.35 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 33.55 +/- 0.91 0.000% * 1.0228% (0.38 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 32.55 +/- 1.05 0.000% * 0.1463% (0.05 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.8: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.77) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.64 +/- 1.10 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 22.94 +/- 2.16 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 23.53 +/- 2.03 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 29.48 +/- 1.94 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.323, support = 3.57, residual support = 26.2: O HA1 GLY 16 - HN GLN 17 3.21 +/- 0.02 90.821% * 23.1193% (0.22 3.49 18.49) = 76.254% kept HA VAL 18 - HN GLN 17 4.74 +/- 0.04 8.833% * 74.0044% (0.65 3.84 51.18) = 23.739% kept HA VAL 70 - HN GLN 17 8.43 +/- 0.45 0.299% * 0.5939% (1.00 0.02 0.02) = 0.006% HB2 SER 37 - HN GLN 17 12.62 +/- 0.86 0.027% * 0.3131% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.48 +/- 0.66 0.011% * 0.4971% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.29 +/- 0.72 0.006% * 0.4088% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 19.94 +/- 0.45 0.002% * 0.5939% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 20.88 +/- 0.56 0.001% * 0.1325% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 25.17 +/- 0.69 0.000% * 0.3370% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.44: HA LEU 73 - HN ILE 19 2.42 +/- 0.21 100.000% *100.0000% (0.87 2.00 4.44) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.35, residual support = 19.0: O HA VAL 18 - HN ILE 19 2.20 +/- 0.02 99.949% * 96.5286% (0.65 4.35 19.01) = 100.000% kept HA VAL 70 - HN ILE 19 9.92 +/- 0.23 0.012% * 0.6852% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.46 +/- 0.22 0.031% * 0.1529% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.55 +/- 0.52 0.002% * 0.5736% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.21 +/- 0.55 0.002% * 0.4717% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.28 +/- 0.70 0.002% * 0.3613% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 19.50 +/- 0.35 0.000% * 0.6852% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.21 +/- 0.48 0.001% * 0.1529% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 19.65 +/- 0.61 0.000% * 0.3888% (0.57 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 5.79, residual support = 129.8: O HA ILE 19 - HN ILE 19 2.89 +/- 0.02 99.960% * 98.9958% (0.87 5.79 129.78) = 100.000% kept HA THR 26 - HN ILE 19 11.30 +/- 0.40 0.029% * 0.2074% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.58 +/- 0.21 0.004% * 0.3933% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.11 +/- 0.36 0.005% * 0.2550% (0.65 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 20.09 +/- 0.32 0.001% * 0.0608% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.51 +/- 0.41 0.001% * 0.0878% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.1, residual support = 19.9: O HA ILE 19 - HN ALA 20 2.30 +/- 0.02 99.976% * 98.9776% (0.97 5.10 19.88) = 100.000% kept HA THR 26 - HN ALA 20 9.57 +/- 0.42 0.020% * 0.1510% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.55 +/- 0.36 0.002% * 0.3222% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.46 +/- 0.36 0.001% * 0.3944% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 19.37 +/- 0.43 0.000% * 0.1003% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 25.00 +/- 0.35 0.000% * 0.0545% (0.14 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.02, residual support = 14.9: O HA ALA 20 - HN ALA 20 2.93 +/- 0.01 99.934% * 99.6402% (0.97 3.02 14.85) = 100.000% kept HA LEU 71 - HN ALA 20 9.95 +/- 0.29 0.066% * 0.3598% (0.53 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 2.68, residual support = 7.67: T HN LYS+ 74 - HN CYS 21 2.80 +/- 0.32 99.742% * 96.5448% (0.76 2.68 7.67) = 99.998% kept HN THR 46 - HN CYS 21 8.27 +/- 0.26 0.181% * 0.9411% (1.00 0.02 0.02) = 0.002% HN LYS+ 112 - HN ILE 119 9.73 +/- 0.06 0.068% * 0.0741% (0.08 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.12 +/- 0.49 0.004% * 0.8902% (0.95 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 18.10 +/- 0.24 0.002% * 0.2974% (0.32 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 19.44 +/- 0.41 0.001% * 0.2813% (0.30 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 18.95 +/- 0.28 0.001% * 0.2273% (0.24 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 24.55 +/- 2.93 0.000% * 0.3869% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.23 +/- 0.26 0.000% * 0.2347% (0.25 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.82 +/- 2.28 0.000% * 0.1223% (0.13 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 15.4: O HA ALA 20 - HN CYS 21 2.19 +/- 0.00 99.994% * 99.2362% (0.95 2.86 15.37) = 100.000% kept HA LEU 71 - HN CYS 21 11.36 +/- 0.34 0.005% * 0.1634% (0.22 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.32 +/- 0.34 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 20.96 +/- 0.31 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 17.57 +/- 0.32 0.000% * 0.0516% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 19.17 +/- 0.19 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.82 +/- 0.00 99.993% * 98.9886% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 14.13 +/- 0.33 0.006% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.16 +/- 0.29 0.001% * 0.5297% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 26.38 +/- 0.32 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 1.5, residual support = 6.2: HA PHE 59 - HN ASP- 62 3.71 +/- 0.10 99.110% * 92.4913% (0.52 1.50 6.20) = 99.988% kept HA ILE 56 - HN ASP- 62 8.31 +/- 0.08 0.786% * 1.2332% (0.52 0.02 0.02) = 0.011% HA LEU 123 - HN ASP- 62 12.43 +/- 0.41 0.072% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 15.35 +/- 0.29 0.020% * 2.0287% (0.86 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 62 18.45 +/- 0.33 0.007% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.45 +/- 0.39 0.002% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 21.45 +/- 0.40 0.003% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.4, residual support = 23.0: HN THR 23 - HN HIS 22 2.40 +/- 0.30 99.849% * 97.3262% (0.69 3.40 22.97) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.46 +/- 0.60 0.130% * 0.8323% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.33 +/- 0.49 0.018% * 0.1461% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 15.48 +/- 0.38 0.002% * 0.6057% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 22.52 +/- 0.50 0.000% * 0.8323% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 20.53 +/- 0.29 0.000% * 0.2574% (0.31 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 5.32: HA ALA 20 - HN HIS 22 5.80 +/- 0.32 99.512% * 62.6587% (0.95 0.02 5.33) = 99.880% kept HA LEU 71 - HN HIS 22 14.33 +/- 0.37 0.455% * 14.7469% (0.22 0.02 0.02) = 0.107% HA LYS+ 102 - HN HIS 22 22.23 +/- 0.39 0.034% * 22.5944% (0.34 0.02 0.02) = 0.012% Distance limit 4.08 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.665, support = 3.73, residual support = 13.6: T HN THR 26 - HN THR 23 4.18 +/- 0.17 81.700% * 76.1646% (0.69 3.82 13.84) = 93.595% kept HN LEU 80 - HN THR 23 5.44 +/- 0.29 18.226% * 23.3620% (0.34 2.36 10.23) = 6.405% kept HN ALA 34 - HN THR 23 13.79 +/- 0.22 0.064% * 0.1448% (0.25 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 18.96 +/- 0.51 0.010% * 0.3287% (0.57 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.991, support = 3.4, residual support = 23.0: T HN HIS 22 - HN THR 23 2.40 +/- 0.30 99.558% * 99.4413% (0.99 3.40 22.97) = 99.998% kept HN ASP- 76 - HN THR 23 6.43 +/- 0.47 0.442% * 0.5587% (0.95 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 301 (8.78, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.46, residual support = 35.9: T HN GLU- 25 - HN VAL 24 2.61 +/- 0.07 99.176% * 99.6182% (0.98 7.46 35.86) = 99.999% kept HN ASN 28 - HN VAL 24 5.82 +/- 0.16 0.818% * 0.1119% (0.41 0.02 13.16) = 0.001% HN ASP- 44 - HN VAL 24 13.62 +/- 0.42 0.005% * 0.2699% (0.99 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.46, residual support = 35.9: T HN VAL 24 - HN GLU- 25 2.61 +/- 0.07 100.000% *100.0000% (1.00 7.46 35.86) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.3, residual support = 27.4: T HN THR 26 - HN GLU- 25 2.89 +/- 0.05 99.998% * 99.9397% (0.97 5.30 27.40) = 100.000% kept HN LEU 71 - HN GLU- 25 18.29 +/- 0.48 0.002% * 0.0603% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.98, support = 5.3, residual support = 27.4: T HN GLU- 25 - HN THR 26 2.89 +/- 0.05 92.156% * 99.4633% (0.98 5.30 27.40) = 99.987% kept HN ASN 28 - HN THR 26 4.38 +/- 0.12 7.836% * 0.1573% (0.41 0.02 0.02) = 0.013% HN ASP- 44 - HN THR 26 13.63 +/- 0.30 0.009% * 0.3793% (0.99 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.44, residual support = 20.1: HN TRP 27 - HN THR 26 2.58 +/- 0.07 99.983% * 98.4513% (0.99 4.44 20.07) = 100.000% kept HD1 TRP 87 - HN THR 26 12.00 +/- 0.27 0.010% * 0.2711% (0.61 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.35 +/- 0.26 0.001% * 0.2892% (0.65 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.11 +/- 0.31 0.002% * 0.1678% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 15.04 +/- 0.18 0.003% * 0.1115% (0.25 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.75 +/- 0.76 0.001% * 0.3416% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 20.91 +/- 0.31 0.000% * 0.3071% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 19.96 +/- 1.45 0.001% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.82, residual support = 13.8: HN THR 23 - HN THR 26 4.18 +/- 0.17 94.780% * 97.8177% (0.97 3.82 13.84) = 99.986% kept HE3 TRP 27 - HN THR 26 7.37 +/- 0.34 3.299% * 0.2583% (0.49 0.02 20.07) = 0.009% HD2 HIS 22 - HN THR 26 8.17 +/- 0.63 1.835% * 0.2379% (0.45 0.02 0.02) = 0.005% QE PHE 95 - HN THR 26 18.41 +/- 0.31 0.013% * 0.5020% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.45 +/- 0.76 0.061% * 0.0718% (0.14 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 20.72 +/- 0.57 0.007% * 0.3219% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.55 +/- 0.31 0.004% * 0.4899% (0.92 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 25.98 +/- 0.30 0.002% * 0.3005% (0.57 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 3.96, residual support = 43.7: HN THR 23 - HN TRP 27 4.08 +/- 0.15 73.860% * 30.2188% (0.69 3.16 1.77) = 56.041% kept HE3 TRP 27 - HN TRP 27 4.91 +/- 0.24 25.360% * 69.0336% (1.00 4.98 97.23) = 43.958% kept HN LYS+ 81 - HN TRP 27 10.54 +/- 0.38 0.259% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.25 +/- 0.66 0.184% * 0.0249% (0.09 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 16.56 +/- 0.40 0.017% * 0.2019% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.22 +/- 0.90 0.046% * 0.0343% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 11.03 +/- 1.09 0.221% * 0.0060% (0.02 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.31 +/- 0.80 0.028% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 24.39 +/- 0.35 0.002% * 0.2774% (1.00 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.58 +/- 0.65 0.017% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.74 +/- 0.36 0.004% * 0.0858% (0.31 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 24.07 +/- 0.61 0.002% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.44, residual support = 20.1: T HN THR 26 - HN TRP 27 2.58 +/- 0.07 99.996% * 99.8637% (0.97 4.44 20.07) = 100.000% kept HN LEU 71 - HN TRP 27 14.37 +/- 0.51 0.004% * 0.0719% (0.15 0.02 0.02) = 0.000% T HN THR 26 - HN ALA 91 19.75 +/- 0.76 0.001% * 0.0555% (0.12 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.39 +/- 0.56 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 6.75, residual support = 32.4: T HN GLN 90 - HN ALA 91 2.64 +/- 0.48 98.105% * 93.1278% (0.12 6.75 32.39) = 99.997% kept HN GLY 109 - HN ALA 91 6.45 +/- 1.15 1.831% * 0.1535% (0.07 0.02 0.02) = 0.003% HN SER 82 - HN TRP 27 10.72 +/- 0.49 0.034% * 0.5256% (0.22 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.67 +/- 1.29 0.005% * 2.2334% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 18.11 +/- 0.48 0.001% * 2.3609% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.69 +/- 0.88 0.022% * 0.0649% (0.03 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.22 +/- 0.38 0.001% * 1.2421% (0.53 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.21 +/- 0.74 0.001% * 0.2917% (0.12 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.92, residual support = 44.2: T HN ASN 28 - HN TRP 27 2.80 +/- 0.07 89.442% * 99.3678% (0.99 4.93 44.24) = 99.982% kept HN GLU- 25 - HN TRP 27 4.00 +/- 0.16 10.524% * 0.1528% (0.38 0.02 0.02) = 0.018% HN ASP- 44 - HN TRP 27 11.50 +/- 0.37 0.019% * 0.1674% (0.41 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.53 +/- 0.50 0.012% * 0.0207% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.52 +/- 0.46 0.001% * 0.1981% (0.49 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.66 +/- 0.71 0.001% * 0.0499% (0.12 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 19.02 +/- 0.82 0.001% * 0.0189% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 26.84 +/- 0.54 0.000% * 0.0245% (0.06 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.0, residual support = 97.2: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.810% * 96.5510% (0.76 2.00 97.23) = 99.998% kept HE21 GLN 30 - HE1 TRP 27 7.95 +/- 0.98 0.189% * 1.2496% (0.99 0.02 0.02) = 0.002% QD PHE 59 - HE1 TRP 27 17.53 +/- 0.45 0.001% * 0.9635% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 24.08 +/- 0.40 0.000% * 1.2358% (0.98 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 97.2: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.998% * 98.2228% (0.45 1.20 97.23) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.90 +/- 0.49 0.002% * 1.7772% (0.49 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.14, residual support = 29.8: HN GLU- 29 - HN ASN 28 2.68 +/- 0.08 93.199% * 99.1491% (0.98 5.14 29.84) = 99.977% kept HN GLN 30 - HN ASN 28 4.18 +/- 0.15 6.785% * 0.3152% (0.80 0.02 6.62) = 0.023% HN ASP- 86 - HN ASN 28 11.87 +/- 0.40 0.013% * 0.3415% (0.87 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.94 +/- 0.35 0.002% * 0.0533% (0.14 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 19.00 +/- 1.56 0.001% * 0.0876% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 22.12 +/- 2.74 0.000% * 0.0533% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.93, residual support = 44.2: HN TRP 27 - HN ASN 28 2.80 +/- 0.07 99.886% * 98.6006% (0.99 4.93 44.24) = 100.000% kept HD1 TRP 87 - HN ASN 28 9.35 +/- 0.40 0.075% * 0.2450% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 11.93 +/- 0.20 0.017% * 0.1007% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.85 +/- 0.41 0.011% * 0.1516% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.42 +/- 0.23 0.005% * 0.2613% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.66 +/- 0.71 0.001% * 0.3087% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 15.92 +/- 1.43 0.003% * 0.0547% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 20.70 +/- 0.38 0.001% * 0.2775% (0.69 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 315 (7.17, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.06, residual support = 44.2: HD1 TRP 27 - HN ASN 28 3.12 +/- 0.50 96.419% * 98.0242% (0.41 5.06 44.24) = 99.973% kept HE21 GLN 30 - HN ASN 28 6.32 +/- 1.03 3.579% * 0.7195% (0.76 0.02 6.62) = 0.027% QD PHE 59 - HN ASN 28 19.89 +/- 0.46 0.002% * 0.3871% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 26.41 +/- 0.40 0.000% * 0.8691% (0.92 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 89.1: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.5447% (0.98 2.00 89.13) = 100.000% kept QE PHE 72 - HD21 ASN 28 18.66 +/- 0.53 0.000% * 0.4553% (0.45 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 318 (4.18, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.38, residual support = 4.49: HA GLU- 25 - HD21 ASN 28 3.70 +/- 0.31 99.842% * 96.8513% (1.00 1.38 4.49) = 99.999% kept HA SER 82 - HD21 ASN 28 11.89 +/- 0.90 0.142% * 0.7964% (0.57 0.02 0.02) = 0.001% HA ILE 19 - HD21 ASN 28 16.54 +/- 0.52 0.015% * 1.3307% (0.95 0.02 0.02) = 0.000% HA CYS 53 - HD21 ASN 28 25.71 +/- 0.74 0.001% * 1.0215% (0.73 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.7, residual support = 89.1: O HA ASN 28 - HN ASN 28 2.74 +/- 0.02 95.468% * 97.9627% (0.84 5.70 89.13) = 99.987% kept HA THR 26 - HN ASN 28 4.60 +/- 0.19 4.507% * 0.2660% (0.65 0.02 0.02) = 0.013% HA ALA 34 - HN ASN 28 11.86 +/- 0.13 0.015% * 0.3968% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 13.77 +/- 2.33 0.009% * 0.4103% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 23.66 +/- 0.50 0.000% * 0.3567% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.78 +/- 0.49 0.000% * 0.3890% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 26.88 +/- 0.44 0.000% * 0.1269% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 31.03 +/- 0.77 0.000% * 0.0915% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 4.65, residual support = 93.6: O HA TRP 27 - HN TRP 27 2.78 +/- 0.03 57.177% * 94.0400% (0.97 4.84 97.23) = 96.250% kept O HA ALA 91 - HN ALA 91 2.91 +/- 0.02 42.796% * 4.8956% (0.10 2.46 12.31) = 3.750% HA VAL 107 - HN ALA 91 11.85 +/- 1.14 0.012% * 0.0322% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.61 +/- 0.40 0.007% * 0.0342% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.04 +/- 0.96 0.001% * 0.3227% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.51 +/- 0.44 0.000% * 0.2607% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 13.01 +/- 1.12 0.007% * 0.0099% (0.02 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.49 +/- 0.66 0.001% * 0.0481% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.42 +/- 0.39 0.000% * 0.2768% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.06 +/- 0.44 0.000% * 0.0798% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.37, residual support = 20.1: HB THR 26 - HN TRP 27 2.92 +/- 0.16 99.949% * 98.6885% (0.99 3.37 20.07) = 100.000% kept HA SER 82 - HN TRP 27 12.43 +/- 0.55 0.018% * 0.1035% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.46 +/- 0.73 0.030% * 0.0128% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.66 +/- 0.33 0.000% * 0.5703% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.38 +/- 0.77 0.001% * 0.0724% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 29.04 +/- 0.41 0.000% * 0.4291% (0.73 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 21.43 +/- 1.18 0.001% * 0.0530% (0.09 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.83 +/- 0.65 0.000% * 0.0705% (0.12 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 23.66 +/- 0.45 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.58 A violated in 20 structures by 19.08 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.229, support = 4.27, residual support = 27.5: O HB THR 26 - HN THR 26 2.17 +/- 0.07 95.548% * 17.1988% (0.15 4.05 27.46) = 81.879% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 4.446% * 81.8098% (0.57 5.25 27.40) = 18.121% kept HA SER 82 - HN THR 26 13.39 +/- 0.53 0.002% * 0.5490% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.60 +/- 0.35 0.004% * 0.1877% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.34 +/- 0.31 0.000% * 0.1698% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.39 +/- 0.32 0.000% * 0.0849% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 2.69, residual support = 6.1: HA THR 23 - HN GLU- 25 4.01 +/- 0.14 34.139% * 67.5963% (0.98 2.86 6.10) = 53.109% kept HB THR 23 - HN GLU- 25 3.49 +/- 0.79 64.702% * 31.4833% (0.53 2.48 6.10) = 46.882% kept HA LEU 80 - HN GLU- 25 7.16 +/- 0.41 1.144% * 0.3309% (0.69 0.02 0.02) = 0.009% HA ASP- 78 - HN GLU- 25 14.52 +/- 0.25 0.015% * 0.4556% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 24.19 +/- 0.55 0.001% * 0.1339% (0.28 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.93, residual support = 125.3: O HA GLU- 25 - HN GLU- 25 2.72 +/- 0.02 99.974% * 99.2598% (0.87 5.93 125.31) = 100.000% kept HA SER 82 - HN GLU- 25 11.24 +/- 0.57 0.021% * 0.3459% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.14 +/- 0.30 0.005% * 0.2495% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 23.20 +/- 0.34 0.000% * 0.1448% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 326 (4.83, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.43, residual support = 17.1: O HA THR 23 - HN VAL 24 2.30 +/- 0.09 87.837% * 98.9529% (0.73 4.44 17.14) = 99.980% kept HB THR 23 - HN VAL 24 3.46 +/- 0.43 10.637% * 0.1368% (0.22 0.02 17.14) = 0.017% HA LEU 80 - HN VAL 24 4.62 +/- 0.43 1.518% * 0.2096% (0.34 0.02 10.01) = 0.004% HA ASP- 78 - HN VAL 24 11.99 +/- 0.30 0.004% * 0.5930% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 12.48 +/- 0.43 0.003% * 0.1076% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.695, support = 3.11, residual support = 18.8: O HA THR 23 - HN THR 23 2.82 +/- 0.06 84.715% * 36.6467% (0.61 3.09 18.76) = 77.364% kept O HB THR 23 - HN THR 23 3.79 +/- 0.10 14.529% * 62.5008% (1.00 3.20 18.76) = 22.629% kept HA LEU 80 - HN THR 23 6.34 +/- 0.48 0.738% * 0.3703% (0.95 0.02 10.23) = 0.007% HA ASP- 78 - HN THR 23 11.59 +/- 0.32 0.018% * 0.1208% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.49 +/- 0.45 0.000% * 0.3614% (0.92 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.715, support = 0.0197, residual support = 0.0197: HA ALA 20 - HN THR 23 7.29 +/- 0.21 98.636% * 46.5057% (0.73 0.02 0.02) = 98.435% kept HA LEU 71 - HN THR 23 14.91 +/- 0.39 1.364% * 53.4943% (0.84 0.02 0.02) = 1.565% Distance limit 4.12 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 13.8: HB THR 26 - HN THR 23 3.35 +/- 0.19 99.945% * 98.3538% (0.99 2.25 13.84) = 100.000% kept HA SER 82 - HN THR 23 11.98 +/- 0.45 0.053% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 22.17 +/- 0.35 0.001% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 29.27 +/- 0.42 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 89.1: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.992% * 97.8071% (0.98 2.00 89.13) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 8.58 +/- 0.83 0.008% * 0.9890% (0.99 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 16.30 +/- 0.80 0.000% * 0.4857% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 24.93 +/- 0.84 0.000% * 0.4102% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 27.21 +/- 0.78 0.000% * 0.3080% (0.31 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.14, residual support = 29.8: T HN ASN 28 - HN GLU- 29 2.68 +/- 0.08 99.086% * 99.1475% (0.76 5.14 29.84) = 99.997% kept HN GLU- 25 - HN GLU- 29 5.91 +/- 0.18 0.908% * 0.3667% (0.73 0.02 0.15) = 0.003% HN ASP- 44 - HN GLU- 29 13.77 +/- 0.34 0.006% * 0.3859% (0.76 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.95 +/- 0.41 0.001% * 0.0999% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 6.98, residual support = 51.4: T HN LEU 31 - HN GLN 30 2.49 +/- 0.06 99.985% * 98.9629% (0.73 6.98 51.41) = 100.000% kept HN LEU 31 - HN LYS+ 99 11.40 +/- 0.52 0.011% * 0.0186% (0.05 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.08 +/- 0.35 0.001% * 0.2055% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.59 +/- 0.45 0.000% * 0.2527% (0.65 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 30 26.29 +/- 0.36 0.000% * 0.3770% (0.97 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 15.43 +/- 0.29 0.002% * 0.0135% (0.03 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 25.87 +/- 0.36 0.000% * 0.1206% (0.31 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 19.14 +/- 0.29 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 25.57 +/- 0.20 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 26.56 +/- 0.12 0.000% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 334 (7.85, 8.06, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.82, residual support = 45.4: T HN LEU 31 - HN GLN 32 2.82 +/- 0.03 99.903% * 99.0538% (0.98 5.82 45.44) = 100.000% kept HN LYS+ 38 - HN GLN 32 9.01 +/- 0.15 0.095% * 0.0773% (0.22 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 17.46 +/- 0.52 0.002% * 0.0773% (0.22 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.82 +/- 0.44 0.000% * 0.3285% (0.95 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 28.94 +/- 0.42 0.000% * 0.2385% (0.69 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 28.79 +/- 0.41 0.000% * 0.2246% (0.65 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 44.3: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 44.34) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 23.26 +/- 2.03 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 26.20 +/- 3.62 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 26.86 +/- 1.07 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 35.26 +/- 1.55 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 44.3: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.965% * 88.5613% (0.83 1.00 44.34) = 100.000% kept HN ALA 84 - HE22 GLN 90 8.86 +/- 3.07 0.033% * 0.8010% (0.38 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 15.48 +/- 3.13 0.002% * 0.8010% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 19.11 +/- 1.34 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.96 +/- 0.95 0.000% * 0.1542% (0.07 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 18.56 +/- 2.02 0.000% * 0.5868% (0.28 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 27.14 +/- 0.81 0.000% * 1.2862% (0.61 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 26.20 +/- 3.62 0.000% * 0.6750% (0.32 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 24.06 +/- 1.61 0.000% * 0.4902% (0.23 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 21.28 +/- 1.56 0.000% * 0.1846% (0.09 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.36 +/- 1.09 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 23.26 +/- 2.03 0.000% * 0.2124% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 23.99 +/- 1.30 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 32.77 +/- 0.90 0.000% * 1.5398% (0.73 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 25.14 +/- 1.26 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 46.3: HN GLU- 36 - HN ASN 35 2.65 +/- 0.08 98.132% * 98.6560% (0.90 5.30 46.30) = 99.992% kept HN THR 39 - HN ASN 35 5.21 +/- 0.24 1.794% * 0.4007% (0.97 0.02 0.02) = 0.007% HN LYS+ 102 - HN ASN 35 9.73 +/- 1.45 0.057% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 11.82 +/- 0.15 0.013% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 14.40 +/- 0.42 0.004% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 23.79 +/- 0.57 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.3: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 2.00 54.29) = 100.000% kept Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.3: O HA ASN 35 - HN ASN 35 2.79 +/- 0.02 99.494% * 97.7081% (0.98 4.26 54.29) = 99.998% kept HA LYS+ 99 - HN ASN 35 7.20 +/- 0.45 0.363% * 0.4197% (0.90 0.02 0.02) = 0.002% HA LEU 40 - HN ASN 35 8.46 +/- 0.28 0.132% * 0.2278% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 13.69 +/- 0.82 0.008% * 0.1445% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 17.70 +/- 2.28 0.002% * 0.1445% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 24.19 +/- 0.57 0.000% * 0.4670% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 25.63 +/- 0.34 0.000% * 0.4639% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.45 +/- 0.35 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.36 +/- 0.32 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.51, residual support = 160.7: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.962% * 97.6481% (0.90 2.51 160.66) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 6.46 +/- 0.23 0.038% * 0.8607% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 15.74 +/- 0.73 0.000% * 0.8607% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 23.94 +/- 0.75 0.000% * 0.6306% (0.73 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.51, residual support = 160.7: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.0309% (0.92 2.51 160.66) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 17.00 +/- 1.01 0.000% * 0.5189% (0.61 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 19.74 +/- 0.91 0.000% * 0.4501% (0.53 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.24, support = 0.0179, residual support = 0.0179: HA VAL 42 - HN GLN 30 12.27 +/- 0.32 6.808% * 6.4793% (0.25 0.02 0.02) = 40.891% kept HA VAL 42 - HN LYS+ 99 7.99 +/- 0.17 87.964% * 0.4257% (0.02 0.02 0.02) = 34.713% kept HA GLN 90 - HN GLN 30 18.65 +/- 1.24 0.589% * 25.0767% (0.97 0.02 0.02) = 13.684% kept HA ALA 110 - HN GLN 30 23.04 +/- 0.31 0.155% * 25.9267% (1.00 0.02 0.02) = 3.716% HA VAL 107 - HN GLN 30 21.65 +/- 0.27 0.224% * 8.8635% (0.34 0.02 0.02) = 1.840% HA VAL 107 - HN LYS+ 99 14.09 +/- 0.12 2.948% * 0.5823% (0.02 0.02 0.02) = 1.592% HA ALA 91 - HN GLN 30 21.99 +/- 0.81 0.212% * 5.7850% (0.22 0.02 0.02) = 1.138% HA PHE 55 - HN GLN 30 27.62 +/- 0.34 0.052% * 21.7040% (0.84 0.02 0.02) = 1.047% HA ALA 110 - HN LYS+ 99 19.57 +/- 0.29 0.412% * 1.7034% (0.07 0.02 0.02) = 0.650% HA GLN 90 - HN LYS+ 99 19.94 +/- 0.29 0.368% * 1.6475% (0.06 0.02 0.02) = 0.562% HA PHE 55 - HN LYS+ 99 25.94 +/- 0.23 0.076% * 1.4259% (0.05 0.02 0.02) = 0.100% HA ALA 91 - HN LYS+ 99 22.18 +/- 0.19 0.194% * 0.3801% (0.01 0.02 0.02) = 0.068% Distance limit 4.54 A violated in 20 structures by 3.34 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 4.75, residual support = 42.1: HN ALA 34 - HN LYS+ 33 2.59 +/- 0.03 56.874% * 80.5603% (0.90 4.72 47.39) = 85.037% kept HN GLN 32 - HN LYS+ 33 2.71 +/- 0.05 43.126% * 18.6945% (0.20 4.96 12.35) = 14.963% kept HN LEU 80 - HN LYS+ 33 17.04 +/- 0.34 0.001% * 0.3676% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 27.15 +/- 0.35 0.000% * 0.3776% (0.99 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 347 (7.36, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 54.3: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.29) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 20.40 +/- 1.22 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 17.15 +/- 0.95 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 21.47 +/- 0.61 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 20.42 +/- 0.73 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 29.22 +/- 1.05 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 46.3: T HN ASN 35 - HN GLU- 36 2.65 +/- 0.08 99.977% * 99.7030% (0.99 5.30 46.30) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 10.88 +/- 0.39 0.022% * 0.0514% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 19.43 +/- 2.89 0.001% * 0.2456% (0.65 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.304, support = 3.77, residual support = 17.1: HN GLU- 36 - HN SER 37 2.47 +/- 0.07 91.126% * 36.8571% (0.25 3.97 19.47) = 86.243% kept HN THR 39 - HN SER 37 3.68 +/- 0.14 8.856% * 60.4944% (0.65 2.51 2.56) = 13.757% kept HN TRP 27 - HN SER 37 14.64 +/- 0.16 0.002% * 0.7375% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 11.18 +/- 1.35 0.014% * 0.1007% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 17.73 +/- 0.40 0.001% * 0.4513% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 17.32 +/- 0.37 0.001% * 0.2793% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.96 +/- 0.44 0.000% * 0.5111% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 26.75 +/- 0.54 0.000% * 0.5686% (0.76 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.71, residual support = 15.3: HN THR 39 - HN LYS+ 38 2.80 +/- 0.02 86.546% * 98.4482% (0.95 4.72 15.29) = 99.961% kept HN GLU- 36 - HN LYS+ 38 3.83 +/- 0.06 13.375% * 0.2498% (0.57 0.02 0.63) = 0.039% HN LYS+ 102 - HN LYS+ 38 9.54 +/- 1.25 0.073% * 0.1656% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.08 +/- 0.14 0.002% * 0.3373% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 17.95 +/- 0.41 0.001% * 0.4074% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 16.87 +/- 0.38 0.002% * 0.0597% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 22.09 +/- 0.41 0.000% * 0.1505% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 26.72 +/- 0.57 0.000% * 0.1814% (0.41 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.59, residual support = 43.6: O HA ASN 35 - HN GLU- 36 3.64 +/- 0.01 86.530% * 54.7900% (0.38 4.70 46.30) = 89.910% kept HA SER 37 - HN GLU- 36 5.01 +/- 0.07 12.794% * 41.5668% (0.38 3.57 19.47) = 10.086% kept HA LEU 40 - HN GLU- 36 10.08 +/- 0.20 0.196% * 0.6210% (1.00 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 36 8.85 +/- 0.36 0.439% * 0.1548% (0.25 0.02 0.02) = 0.001% HA GLU- 15 - HN GLU- 36 14.60 +/- 0.82 0.022% * 0.5874% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 17.64 +/- 2.53 0.011% * 0.5874% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.74 +/- 0.56 0.005% * 0.2330% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 26.57 +/- 0.35 0.001% * 0.5993% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 25.51 +/- 0.63 0.001% * 0.3267% (0.53 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.99 +/- 0.30 0.001% * 0.2784% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 28.04 +/- 0.34 0.000% * 0.2553% (0.41 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.57, residual support = 83.6: O HA GLU- 36 - HN GLU- 36 2.82 +/- 0.02 99.999% * 99.2467% (0.69 5.57 83.61) = 100.000% kept HA LYS+ 66 - HN GLU- 36 22.01 +/- 0.35 0.000% * 0.3566% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.04 +/- 0.40 0.000% * 0.2939% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 25.77 +/- 0.88 0.000% * 0.1027% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.81, residual support = 26.1: O HA SER 37 - HN SER 37 2.87 +/- 0.02 99.842% * 97.3152% (0.97 3.81 26.09) = 100.000% kept HA LEU 40 - HN SER 37 8.73 +/- 0.12 0.127% * 0.2786% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 13.01 +/- 0.91 0.013% * 0.3845% (0.73 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.05 +/- 2.55 0.006% * 0.3845% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.42 +/- 0.14 0.010% * 0.2374% (0.45 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.18 +/- 0.62 0.002% * 0.5111% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.77 +/- 0.31 0.000% * 0.5249% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 25.26 +/- 0.40 0.000% * 0.3638% (0.69 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 19.5: O HA GLU- 36 - HN SER 37 3.50 +/- 0.02 99.996% * 98.3670% (0.34 4.29 19.47) = 100.000% kept HA LYS+ 66 - HN SER 37 19.92 +/- 0.38 0.003% * 1.2977% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 23.92 +/- 0.39 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.28, residual support = 8.37: O HA SER 37 - HN LYS+ 38 3.38 +/- 0.04 99.141% * 96.3958% (0.73 4.28 8.37) = 99.995% kept HA LEU 40 - HN LYS+ 38 7.56 +/- 0.07 0.793% * 0.5179% (0.84 0.02 0.02) = 0.004% HA GLU- 15 - HN LYS+ 38 14.18 +/- 0.91 0.020% * 0.5984% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 17.49 +/- 2.52 0.009% * 0.5984% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 13.04 +/- 0.13 0.030% * 0.1227% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 17.89 +/- 0.56 0.005% * 0.4502% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 25.37 +/- 0.38 0.001% * 0.5865% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.12 +/- 0.28 0.001% * 0.4965% (0.80 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 22.42 +/- 0.72 0.001% * 0.1380% (0.22 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.95 +/- 0.38 0.000% * 0.0957% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 0.632, residual support = 0.632: HA GLU- 36 - HN LYS+ 38 3.69 +/- 0.13 99.992% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA LYS+ 66 - HN LYS+ 38 19.56 +/- 0.41 0.005% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 24.52 +/- 0.40 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 38 22.33 +/- 0.96 0.002% * 1.4923% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 31.99 +/- 0.41 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.39, residual support = 34.8: O HA THR 39 - HN THR 39 2.91 +/- 0.02 99.969% * 96.7577% (1.00 3.39 34.80) = 100.000% kept HA ILE 103 - HN THR 39 11.67 +/- 0.36 0.025% * 0.4139% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.99 +/- 0.18 0.003% * 0.2999% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 19.67 +/- 2.78 0.002% * 0.2775% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.05 +/- 0.37 0.001% * 0.4357% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 24.68 +/- 0.28 0.000% * 0.5650% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 23.55 +/- 0.34 0.000% * 0.3458% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.18 +/- 0.31 0.000% * 0.3458% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 31.95 +/- 0.23 0.000% * 0.5588% (0.98 0.02 0.02) = 0.000% Distance limit 3.88 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 = 4.12, residual support = 24.4: O HA THR 39 - HN LEU 40 2.30 +/- 0.02 99.985% * 97.3142% (1.00 4.12 24.35) = 100.000% kept HA ILE 103 - HN LEU 40 10.29 +/- 0.46 0.013% * 0.3429% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.65 +/- 0.15 0.001% * 0.2484% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 19.03 +/- 0.39 0.000% * 0.3609% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 20.64 +/- 2.34 0.000% * 0.2299% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 24.77 +/- 0.29 0.000% * 0.4680% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.21 +/- 0.33 0.000% * 0.2864% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.01 +/- 0.25 0.000% * 0.2864% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.52 +/- 0.28 0.000% * 0.4629% (0.98 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.43, residual support = 107.5: O HA LEU 40 - HN LEU 40 2.80 +/- 0.01 96.860% * 97.9717% (1.00 5.43 107.54) = 99.997% kept HA LYS+ 99 - HN LEU 40 5.14 +/- 0.37 2.829% * 0.0900% (0.25 0.02 14.66) = 0.003% HA SER 37 - HN LEU 40 8.32 +/- 0.07 0.139% * 0.1355% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 40 8.43 +/- 0.23 0.131% * 0.1355% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 11.53 +/- 0.89 0.022% * 0.3415% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.17 +/- 0.40 0.009% * 0.1355% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 16.55 +/- 1.78 0.003% * 0.3415% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 15.43 +/- 0.70 0.004% * 0.1900% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.22 +/- 0.44 0.001% * 0.3484% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.13 +/- 0.21 0.001% * 0.1619% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 21.01 +/- 0.42 0.001% * 0.1484% (0.41 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.51, residual support = 70.8: O HA VAL 41 - HN VAL 41 2.94 +/- 0.00 99.990% * 97.4901% (0.22 4.51 70.77) = 100.000% kept HA PHE 45 - HN VAL 41 14.23 +/- 0.22 0.008% * 1.4825% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.56 +/- 0.38 0.002% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 22.61 +/- 0.20 0.000% * 0.7281% (0.38 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 18.4: O HA LEU 40 - HN VAL 41 2.23 +/- 0.03 90.100% * 97.8141% (1.00 5.03 18.36) = 99.989% kept HA LYS+ 99 - HN VAL 41 3.27 +/- 0.21 9.834% * 0.0970% (0.25 0.02 0.02) = 0.011% HA ASN 35 - HN VAL 41 7.74 +/- 0.24 0.053% * 0.1460% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.74 +/- 0.17 0.007% * 0.1460% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 13.07 +/- 0.73 0.002% * 0.3681% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 13.87 +/- 0.34 0.002% * 0.1460% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.26 +/- 0.27 0.000% * 0.3755% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 19.01 +/- 1.57 0.000% * 0.3681% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 16.87 +/- 0.64 0.001% * 0.2047% (0.53 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.81 +/- 0.21 0.000% * 0.1744% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.85 +/- 0.34 0.000% * 0.1600% (0.41 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 5.37, residual support = 31.0: T HN LEU 98 - HN VAL 41 2.80 +/- 0.18 100.000% *100.0000% (0.97 5.37 31.00) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 363 (5.25, 8.95, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 1.27, residual support = 6.01: HA PHE 72 - HN VAL 42 2.76 +/- 0.23 100.000% *100.0000% (0.22 1.27 6.01) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 5.11, residual support = 23.6: O HA VAL 41 - HN VAL 42 2.19 +/- 0.01 99.994% * 97.7760% (0.22 5.11 23.61) = 100.000% kept HA PHE 45 - HN VAL 42 11.18 +/- 0.14 0.006% * 1.3137% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.34 +/- 0.45 0.001% * 0.2652% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 19.89 +/- 0.21 0.000% * 0.6451% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 365 (4.45, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 87.7: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.915% * 98.7545% (0.87 5.46 87.67) = 100.000% kept HA GLN 17 - HN VAL 42 10.29 +/- 0.39 0.055% * 0.1287% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.65 +/- 0.30 0.016% * 0.1287% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 15.76 +/- 0.39 0.004% * 0.2361% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.57 +/- 0.15 0.007% * 0.1040% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 17.41 +/- 0.95 0.002% * 0.2864% (0.69 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 20.35 +/- 0.35 0.001% * 0.3617% (0.87 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.08, residual support = 40.3: O HA VAL 42 - HN VAL 43 2.20 +/- 0.01 99.985% * 98.8388% (1.00 5.08 40.30) = 100.000% kept HA THR 46 - HN VAL 43 11.28 +/- 0.13 0.006% * 0.2209% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 12.70 +/- 0.34 0.003% * 0.2524% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.12 +/- 0.37 0.004% * 0.0973% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 13.54 +/- 0.74 0.002% * 0.1331% (0.34 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.45 +/- 0.33 0.001% * 0.2524% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.78 +/- 0.26 0.000% * 0.2052% (0.53 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.77, residual support = 6.02: HA LYS+ 74 - HN ASP- 44 2.96 +/- 0.13 99.794% * 96.0298% (0.28 2.77 6.02) = 99.999% kept HA VAL 41 - HN ASP- 44 8.55 +/- 0.17 0.180% * 0.4937% (0.20 0.02 0.02) = 0.001% HA MET 92 - HN ASP- 44 12.04 +/- 0.59 0.023% * 2.1640% (0.87 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 16.28 +/- 0.45 0.004% * 1.3125% (0.53 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 15.7: O HA VAL 43 - HN ASP- 44 2.21 +/- 0.04 99.980% * 99.0259% (0.87 3.70 15.74) = 100.000% kept HA LEU 71 - HN ASP- 44 10.22 +/- 0.12 0.010% * 0.3001% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 10.70 +/- 0.74 0.009% * 0.3001% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.80 +/- 0.19 0.001% * 0.3739% (0.61 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.77, residual support = 35.4: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.931% * 94.5205% (0.49 3.77 35.42) = 100.000% kept HB THR 77 - HN ASP- 44 11.27 +/- 0.24 0.030% * 0.4233% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.42 +/- 0.26 0.017% * 0.3178% (0.31 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 15.18 +/- 0.42 0.005% * 1.0273% (1.00 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.87 +/- 0.30 0.006% * 0.7072% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 13.98 +/- 0.45 0.008% * 0.4233% (0.41 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 17.30 +/- 0.56 0.002% * 1.0092% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 23.45 +/- 1.00 0.000% * 1.0296% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 25.99 +/- 1.57 0.000% * 0.5417% (0.53 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.3, residual support = 27.2: T HN THR 94 - HN PHE 45 2.79 +/- 0.16 99.951% * 99.2856% (0.84 3.30 27.17) = 100.000% kept HN GLU- 79 - HN PHE 45 10.02 +/- 0.15 0.049% * 0.7144% (0.99 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.91, residual support = 77.2: QD PHE 45 - HN PHE 45 2.24 +/- 0.16 99.998% * 98.3347% (0.53 4.91 77.18) = 100.000% kept HD2 HIS 122 - HN PHE 45 14.41 +/- 0.39 0.002% * 0.7341% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 17.33 +/- 1.19 0.001% * 0.7196% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.84 +/- 1.27 0.000% * 0.2115% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 373 (5.96, 8.74, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.89, residual support = 1.89: HA PHE 95 - HN PHE 45 3.68 +/- 0.23 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.99, residual support = 77.2: O HA PHE 45 - HN PHE 45 2.87 +/- 0.02 99.955% * 99.5668% (0.99 3.99 77.18) = 100.000% kept HA VAL 41 - HN PHE 45 11.73 +/- 0.21 0.021% * 0.2652% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.69 +/- 0.14 0.022% * 0.0682% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 17.82 +/- 0.44 0.002% * 0.0998% (0.20 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 12.6: O HA ASP- 44 - HN PHE 45 2.28 +/- 0.01 99.894% * 96.6704% (1.00 4.04 12.62) = 100.000% kept HB THR 77 - HN PHE 45 8.22 +/- 0.24 0.046% * 0.4745% (0.99 0.02 10.74) = 0.000% HA ALA 57 - HN PHE 45 8.36 +/- 0.27 0.042% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 11.41 +/- 0.52 0.007% * 0.4745% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 12.96 +/- 0.31 0.003% * 0.4528% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.44 +/- 0.15 0.004% * 0.2904% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.54 +/- 0.43 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 14.05 +/- 0.20 0.002% * 0.1968% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.29 +/- 0.20 0.000% * 0.2519% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 21.30 +/- 0.55 0.000% * 0.1797% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 29.98 +/- 1.61 0.000% * 0.4776% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 27.46 +/- 1.06 0.000% * 0.2330% (0.49 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 4.42, residual support = 12.5: QD PHE 45 - HN THR 46 4.06 +/- 0.17 99.842% * 94.4442% (0.22 4.42 12.49) = 99.999% kept HE22 GLN 90 - HN THR 46 12.85 +/- 1.34 0.120% * 0.2962% (0.15 0.02 0.02) = 0.000% HD2 HIS 122 - HN THR 46 18.18 +/- 0.37 0.013% * 1.8157% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN THR 46 18.46 +/- 1.49 0.015% * 1.1642% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 19.81 +/- 1.28 0.008% * 1.8524% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.90 +/- 1.01 0.003% * 0.4273% (0.22 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.92: HA ASP- 76 - HN THR 46 2.46 +/- 0.12 100.000% * 98.8093% (0.53 2.74 3.92) = 100.000% kept HA LEU 67 - HN THR 46 20.09 +/- 0.29 0.000% * 1.1907% (0.87 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.97, residual support = 12.5: O HA PHE 45 - HN THR 46 2.24 +/- 0.02 99.948% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.04 +/- 0.12 0.047% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.93 +/- 0.32 0.004% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 14.72 +/- 0.18 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.94 +/- 0.01 99.358% * 96.4272% (0.57 3.25 34.52) = 99.997% kept HA GLN 90 - HN THR 46 7.82 +/- 1.75 0.558% * 0.3576% (0.34 0.02 0.02) = 0.002% HA VAL 42 - HN THR 46 12.04 +/- 0.10 0.021% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.44 +/- 0.25 0.050% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 14.21 +/- 0.20 0.008% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.58 +/- 0.25 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.57 +/- 0.46 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.62, residual support = 12.3: HN THR 77 - HN THR 46 2.85 +/- 0.12 100.000% *100.0000% (1.00 3.62 12.26) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.57, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 2.05, residual support = 8.93: O HA ALA 47 - HN ALA 47 2.94 +/- 0.00 50.950% * 78.1846% (0.90 2.36 10.38) = 80.286% kept HA CYS 50 - HN ALA 47 2.97 +/- 0.15 48.707% * 20.0790% (0.73 0.75 3.02) = 19.711% kept HA TRP 49 - HN ALA 47 6.95 +/- 0.09 0.290% * 0.3879% (0.53 0.02 14.89) = 0.002% HA1 GLY 109 - HN ALA 47 9.66 +/- 0.37 0.042% * 0.5065% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN ALA 47 12.97 +/- 0.45 0.007% * 0.5904% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.18 +/- 0.40 0.004% * 0.2515% (0.34 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 384 (4.44, 7.01, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 12.7: O HA THR 46 - HN ALA 47 2.56 +/- 0.06 99.882% * 96.2237% (0.57 3.07 12.67) = 100.000% kept HA GLN 90 - HN ALA 47 9.29 +/- 1.67 0.072% * 0.3779% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.88 +/- 0.33 0.031% * 0.2763% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.69 +/- 0.16 0.011% * 0.5829% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.64 +/- 0.10 0.002% * 1.1055% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.70 +/- 0.28 0.001% * 0.7168% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.65 +/- 0.48 0.000% * 0.7168% (0.65 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.43, residual support = 14.7: T HN TRP 49 - HN SER 48 2.77 +/- 0.04 86.992% * 99.3481% (0.84 4.44 14.67) = 99.951% kept HN CYS 50 - HN SER 48 3.80 +/- 0.06 13.001% * 0.3253% (0.61 0.02 0.02) = 0.049% HN VAL 83 - HN SER 48 13.95 +/- 0.38 0.005% * 0.1061% (0.20 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 17.22 +/- 0.86 0.002% * 0.2205% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.24, residual support = 6.3: O HA ALA 47 - HN SER 48 2.36 +/- 0.04 98.654% * 97.0262% (0.90 2.24 6.30) = 99.992% kept HA CYS 50 - HN SER 48 5.55 +/- 0.04 0.578% * 0.7009% (0.73 0.02 0.02) = 0.004% HA TRP 49 - HN SER 48 5.30 +/- 0.03 0.761% * 0.5078% (0.53 0.02 14.67) = 0.004% HA1 GLY 109 - HN SER 48 12.75 +/- 0.48 0.004% * 0.6630% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 15.95 +/- 0.44 0.001% * 0.7729% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.42 +/- 0.65 0.002% * 0.3292% (0.34 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 388 (7.35, 6.63, 116.57 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.69, residual support = 78.6: HD1 TRP 49 - HN TRP 49 1.73 +/- 0.08 99.998% * 98.2127% (0.92 4.69 78.59) = 100.000% kept HD2 HIS 22 - HN TRP 49 14.36 +/- 1.88 0.000% * 0.3635% (0.80 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 49 13.14 +/- 0.22 0.001% * 0.2937% (0.65 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 13.40 +/- 0.14 0.000% * 0.1132% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.42 +/- 0.69 0.000% * 0.3118% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 18.34 +/- 0.57 0.000% * 0.0898% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 25.25 +/- 0.25 0.000% * 0.4450% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 30.03 +/- 1.03 0.000% * 0.1704% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.44, residual support = 14.7: T HN SER 48 - HN TRP 49 2.77 +/- 0.04 100.000% *100.0000% (0.84 4.44 14.67) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 1.62, residual support = 5.94: O HA CYS 50 - HN CYS 50 2.22 +/- 0.01 92.038% * 41.0165% (0.98 1.54 6.34) = 91.721% kept O HA TRP 49 - HN CYS 50 3.51 +/- 0.03 5.930% * 57.3530% (0.87 2.44 1.50) = 8.263% kept HA ALA 47 - HN CYS 50 4.20 +/- 0.06 2.026% * 0.3069% (0.57 0.02 3.02) = 0.015% HA1 GLY 109 - HN CYS 50 11.95 +/- 0.42 0.004% * 0.5232% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 16.36 +/- 0.56 0.001% * 0.3724% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 15.70 +/- 0.43 0.001% * 0.2430% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 27.81 +/- 0.28 0.000% * 0.1849% (0.34 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.33, residual support = 78.6: O HA TRP 49 - HN TRP 49 2.81 +/- 0.01 88.877% * 97.9221% (0.87 4.33 78.59) = 99.952% kept HA ALA 47 - HN TRP 49 4.31 +/- 0.13 7.085% * 0.2950% (0.57 0.02 14.89) = 0.024% HA CYS 50 - HN TRP 49 4.71 +/- 0.04 4.025% * 0.5108% (0.98 0.02 1.50) = 0.024% HA1 GLY 109 - HN TRP 49 13.11 +/- 0.46 0.009% * 0.5029% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.88 +/- 0.64 0.002% * 0.3579% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 16.79 +/- 0.44 0.002% * 0.2336% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.78 +/- 0.28 0.000% * 0.1777% (0.34 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.04, residual support = 78.6: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.979% * 97.0113% (0.92 2.04 78.59) = 100.000% kept QE PHE 95 - HE1 TRP 49 11.29 +/- 0.35 0.017% * 0.2291% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 15.95 +/- 2.00 0.003% * 1.0197% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.33 +/- 0.62 0.001% * 0.2565% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 24.41 +/- 0.25 0.000% * 0.6240% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 28.88 +/- 0.97 0.000% * 0.8594% (0.84 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 1.39, residual support = 1.36: O HA CYS 50 - HN GLY 51 2.96 +/- 0.05 87.504% * 94.6151% (0.98 1.39 1.36) = 99.822% kept HA TRP 49 - HN GLY 51 4.25 +/- 0.57 11.687% * 1.2054% (0.87 0.02 0.02) = 0.170% HA ALA 47 - HN GLY 51 6.54 +/- 0.33 0.778% * 0.7868% (0.57 0.02 0.02) = 0.007% HA1 GLY 109 - HN GLY 51 11.50 +/- 0.42 0.026% * 1.3411% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 15.59 +/- 0.47 0.004% * 0.6230% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 19.01 +/- 0.52 0.001% * 0.9546% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.97 +/- 0.29 0.000% * 0.4740% (0.34 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 394 (4.26, 9.57, 121.38 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.17, residual support = 9.55: O HA1 GLY 51 - HN GLY 51 2.28 +/- 0.15 99.967% * 97.1805% (0.92 3.17 9.55) = 100.000% kept HA ALA 57 - HN GLY 51 10.69 +/- 0.29 0.013% * 0.6574% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 9.80 +/- 0.39 0.016% * 0.1844% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 14.85 +/- 0.64 0.001% * 0.5069% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 13.75 +/- 0.14 0.002% * 0.1477% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 17.91 +/- 0.71 0.000% * 0.1844% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 23.55 +/- 0.26 0.000% * 0.2047% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.21 +/- 0.27 0.000% * 0.2489% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 29.97 +/- 0.24 0.000% * 0.5540% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 37.23 +/- 2.51 0.000% * 0.1313% (0.20 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.37, residual support = 31.0: T HN ARG+ 54 - HN CYS 53 2.78 +/- 0.02 99.993% * 99.1674% (0.98 5.37 31.05) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.86 +/- 0.14 0.006% * 0.2738% (0.73 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.91 +/- 0.39 0.000% * 0.2439% (0.65 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 30.08 +/- 0.27 0.000% * 0.3149% (0.84 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.37, residual support = 31.0: T HN CYS 53 - HN ARG+ 54 2.78 +/- 0.02 99.991% * 99.1512% (0.85 5.37 31.05) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.86 +/- 0.14 0.006% * 0.0691% (0.16 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 19.72 +/- 0.50 0.001% * 0.2830% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.97 +/- 0.41 0.001% * 0.0436% (0.10 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 25.21 +/- 0.36 0.000% * 0.1405% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 27.82 +/- 0.34 0.000% * 0.2332% (0.54 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 22.00 +/- 0.39 0.000% * 0.0530% (0.12 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.98 +/- 0.28 0.000% * 0.0263% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.186, support = 0.0193, residual support = 0.0193: HN GLN 17 - HN ASP- 62 11.18 +/- 0.26 77.193% * 4.3392% (0.10 0.02 0.02) = 61.445% kept HD21 ASN 69 - HN ASP- 62 14.35 +/- 0.66 17.895% * 5.8573% (0.14 0.02 0.02) = 19.228% kept HN TRP 87 - HN ARG+ 54 21.09 +/- 0.38 1.730% * 29.7440% (0.69 0.02 0.02) = 9.441% kept HN GLN 17 - HN ARG+ 54 21.63 +/- 0.26 1.474% * 23.1904% (0.54 0.02 0.02) = 6.270% kept HD21 ASN 69 - HN ARG+ 54 26.93 +/- 0.44 0.397% * 31.3037% (0.72 0.02 0.02) = 2.279% HN TRP 87 - HN ASP- 62 22.09 +/- 0.40 1.311% * 5.5654% (0.13 0.02 0.02) = 1.338% Distance limit 4.07 A violated in 20 structures by 6.67 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.94, residual support = 17.6: HN PHE 55 - HN ILE 56 2.30 +/- 0.01 99.887% * 99.1179% (0.95 3.94 17.57) = 100.000% kept HN ASP- 62 - HN ILE 56 10.85 +/- 0.08 0.009% * 0.1640% (0.31 0.02 0.02) = 0.000% HN LEU 31 - HZ2 TRP 87 7.65 +/- 0.39 0.077% * 0.0087% (0.02 0.02 2.24) = 0.000% HN ALA 88 - HZ2 TRP 87 9.04 +/- 0.07 0.027% * 0.0200% (0.04 0.02 4.93) = 0.000% HN ALA 88 - HN ILE 56 19.47 +/- 0.35 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 24.18 +/- 0.43 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 23.62 +/- 0.45 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 20.39 +/- 0.54 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 0.0198, residual support = 19.5: HN ALA 57 - HN ILE 56 4.49 +/- 0.03 98.905% * 27.9341% (0.87 0.02 19.70) = 99.124% kept HE21 GLN 116 - HN ILE 56 10.28 +/- 1.49 0.869% * 25.7864% (0.80 0.02 0.02) = 0.804% HE21 GLN 90 - HN ILE 56 17.67 +/- 1.90 0.039% * 28.8809% (0.90 0.02 0.02) = 0.041% HN ALA 120 - HN ILE 56 15.72 +/- 0.15 0.054% * 13.2392% (0.41 0.02 0.02) = 0.026% HE21 GLN 90 - HZ2 TRP 87 14.39 +/- 1.42 0.109% * 1.2534% (0.04 0.02 0.02) = 0.005% HN ALA 57 - HZ2 TRP 87 19.94 +/- 0.43 0.013% * 1.2123% (0.04 0.02 0.02) = 0.001% HE21 GLN 116 - HZ2 TRP 87 24.56 +/- 1.03 0.004% * 1.1191% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 22.41 +/- 0.52 0.006% * 0.5746% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 20 structures by 1.09 A, eliminated. Peak unassigned. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 4.38, residual support = 111.8: O HA ILE 56 - HN ILE 56 2.93 +/- 0.00 99.382% * 83.5147% (0.15 4.38 111.83) = 99.988% kept HA THR 46 - HN ILE 56 7.98 +/- 0.19 0.249% * 1.9794% (0.80 0.02 0.02) = 0.006% HA PRO 58 - HN ILE 56 8.28 +/- 0.05 0.197% * 2.3384% (0.95 0.02 0.22) = 0.006% HA GLN 17 - HN ILE 56 17.59 +/- 0.27 0.002% * 1.7951% (0.73 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 11.07 +/- 0.52 0.036% * 0.0896% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.17 +/- 0.47 0.114% * 0.0212% (0.01 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 16.04 +/- 0.31 0.004% * 0.4892% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 22.62 +/- 0.24 0.000% * 2.3857% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 22.27 +/- 0.34 0.001% * 2.0648% (0.84 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 20.30 +/- 0.27 0.001% * 0.5504% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 15.93 +/- 0.39 0.004% * 0.0859% (0.03 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 15.92 +/- 0.45 0.004% * 0.0779% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 28.83 +/- 1.26 0.000% * 2.3857% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 18.33 +/- 0.81 0.002% * 0.1035% (0.04 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 30.18 +/- 0.51 0.000% * 1.7951% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.12 +/- 0.58 0.001% * 0.0779% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 22.00 +/- 0.48 0.001% * 0.1015% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 24.21 +/- 1.93 0.000% * 0.1035% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 20.78 +/- 0.44 0.001% * 0.0166% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 24.76 +/- 0.62 0.000% * 0.0239% (0.01 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.929, support = 0.019, residual support = 18.7: HN ILE 56 - HN ALA 57 4.49 +/- 0.03 94.390% * 21.0005% (0.98 0.02 19.70) = 94.751% kept HN LEU 63 - HN ALA 57 7.61 +/- 0.12 4.003% * 19.7775% (0.92 0.02 0.02) = 3.784% HN LYS+ 111 - HN ALA 57 8.89 +/- 0.17 1.574% * 19.2143% (0.90 0.02 0.02) = 1.446% HN ALA 84 - HN ALA 57 18.95 +/- 0.29 0.017% * 19.2143% (0.90 0.02 0.02) = 0.015% HZ2 TRP 87 - HN ALA 57 19.94 +/- 0.43 0.012% * 3.7521% (0.18 0.02 0.02) = 0.002% HD21 ASN 28 - HN ALA 57 26.05 +/- 0.71 0.003% * 6.6127% (0.31 0.02 0.02) = 0.001% HE21 GLN 32 - HN ALA 57 29.17 +/- 1.15 0.001% * 10.4285% (0.49 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 20 structures by 1.00 A, eliminated. Peak unassigned. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.23, residual support = 16.4: T HN PHE 60 - HN PHE 59 2.77 +/- 0.03 99.850% * 98.8220% (0.47 4.23 16.41) = 100.000% kept HN GLN 116 - HN PHE 59 8.58 +/- 0.18 0.115% * 0.1348% (0.14 0.02 0.02) = 0.000% T HN THR 118 - HN PHE 59 10.47 +/- 0.16 0.035% * 0.2889% (0.29 0.02 5.94) = 0.000% T HN GLU- 15 - HN PHE 59 19.68 +/- 0.36 0.001% * 0.7544% (0.76 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.289, support = 4.48, residual support = 51.4: O HA PHE 59 - HN PHE 59 2.77 +/- 0.01 86.097% * 54.6944% (0.24 4.87 56.05) = 88.856% kept HA ILE 56 - HN PHE 59 3.75 +/- 0.02 13.885% * 42.5348% (0.69 1.30 14.43) = 11.144% kept HA ASP- 113 - HN PHE 59 12.14 +/- 0.23 0.012% * 0.6523% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 14.50 +/- 0.32 0.004% * 0.5824% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 20.29 +/- 0.28 0.001% * 0.7209% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.23 +/- 0.37 0.001% * 0.1439% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.57 +/- 0.35 0.000% * 0.6714% (0.71 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.1, residual support = 22.7: O HA ALA 57 - HN ALA 57 2.64 +/- 0.02 99.897% * 96.3599% (0.76 4.10 22.74) = 100.000% kept HA ASP- 44 - HN ALA 57 8.57 +/- 0.22 0.087% * 0.3233% (0.53 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 57 12.15 +/- 0.09 0.010% * 0.6024% (0.98 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 14.77 +/- 0.25 0.003% * 0.3727% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 19.61 +/- 0.23 0.001% * 0.6091% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 19.00 +/- 0.23 0.001% * 0.4462% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 21.67 +/- 0.41 0.000% * 0.6145% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 20.23 +/- 0.52 0.001% * 0.3727% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 30.47 +/- 1.62 0.000% * 0.2991% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.38, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 4.37, residual support = 19.7: O HA ILE 56 - HN ALA 57 2.25 +/- 0.02 98.407% * 97.7958% (0.99 4.37 19.70) = 99.997% kept HA PRO 58 - HN ALA 57 4.47 +/- 0.02 1.589% * 0.1539% (0.34 0.02 25.53) = 0.003% HA ASP- 113 - HN ALA 57 12.58 +/- 0.17 0.003% * 0.2554% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 16.66 +/- 0.28 0.001% * 0.4501% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 20.68 +/- 0.23 0.000% * 0.4046% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 18.84 +/- 0.32 0.000% * 0.2196% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 18.66 +/- 0.27 0.000% * 0.1392% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 24.75 +/- 0.35 0.000% * 0.4422% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 24.88 +/- 1.14 0.000% * 0.1392% (0.31 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.25, residual support = 41.9: T HN PHE 60 - HN ALA 61 2.66 +/- 0.08 99.977% * 99.0472% (0.61 5.25 41.93) = 100.000% kept T HN THR 118 - HN ALA 61 12.79 +/- 0.26 0.008% * 0.2336% (0.38 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.45 +/- 0.40 0.003% * 0.6102% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.99 +/- 0.23 0.012% * 0.1090% (0.18 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.542, support = 4.53, residual support = 35.5: QD PHE 60 - HN ALA 61 3.65 +/- 0.34 71.207% * 66.3053% (0.57 4.77 41.93) = 84.502% kept HN PHE 59 - HN ALA 61 4.33 +/- 0.10 26.453% * 32.6970% (0.41 3.24 0.49) = 15.480% kept QE PHE 59 - HN ALA 61 7.00 +/- 0.37 1.524% * 0.3935% (0.80 0.02 0.49) = 0.011% HN LYS+ 66 - HN ALA 61 7.74 +/- 0.15 0.814% * 0.4817% (0.98 0.02 0.02) = 0.007% HN LYS+ 81 - HN ALA 61 21.12 +/- 0.33 0.002% * 0.1225% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 1.04, residual support = 1.04: HA PRO 58 - HN ALA 61 3.37 +/- 0.09 98.482% * 89.8687% (0.97 1.04 1.04) = 99.987% kept HA ILE 56 - HN ALA 61 7.26 +/- 0.10 0.987% * 0.7368% (0.41 0.02 0.02) = 0.008% HA GLN 17 - HN ALA 61 8.52 +/- 0.29 0.392% * 0.6727% (0.38 0.02 0.02) = 0.003% HA THR 46 - HN ALA 61 10.91 +/- 0.14 0.086% * 0.8035% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 13.87 +/- 0.29 0.021% * 1.6954% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.04 +/- 0.29 0.009% * 1.7923% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 14.81 +/- 0.39 0.014% * 0.9430% (0.53 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 19.98 +/- 1.08 0.003% * 1.6954% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 18.24 +/- 0.25 0.004% * 0.4469% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.93 +/- 0.37 0.001% * 0.6727% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 22.68 +/- 0.60 0.001% * 0.6727% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 1.98: HA ALA 57 - HN ALA 61 4.45 +/- 0.10 97.936% * 84.4592% (0.41 2.00 1.98) = 99.956% kept HA ASP- 44 - HN ALA 61 8.63 +/- 0.21 1.879% * 1.7826% (0.87 0.02 0.02) = 0.040% HA1 GLY 51 - HN ALA 61 16.09 +/- 0.14 0.044% * 1.4923% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.87 +/- 0.25 0.033% * 1.8971% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 18.12 +/- 0.23 0.022% * 2.0144% (0.98 0.02 0.02) = 0.001% HA THR 39 - HN ALA 61 18.14 +/- 0.43 0.022% * 1.7165% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.99 +/- 0.28 0.012% * 1.8430% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 21.72 +/- 0.53 0.007% * 1.8971% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 17.10 +/- 0.33 0.031% * 0.3171% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 25.59 +/- 1.52 0.003% * 1.7165% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 22.99 +/- 1.31 0.006% * 0.4575% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 23.56 +/- 0.42 0.004% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.86, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.45 +/- 0.04 99.995% * 99.0582% (0.98 5.86 42.52) = 100.000% kept HN ARG+ 54 - HN LEU 63 15.14 +/- 0.13 0.002% * 0.3183% (0.92 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 13.98 +/- 0.14 0.003% * 0.1294% (0.38 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 19.10 +/- 0.50 0.000% * 0.3262% (0.95 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.24 +/- 0.49 0.000% * 0.1678% (0.49 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.94, residual support = 55.1: T HN ALA 64 - HN LEU 63 2.70 +/- 0.15 100.000% *100.0000% (0.97 6.94 55.14) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.66, residual support = 28.0: T HN LYS+ 65 - HN ALA 64 2.59 +/- 0.07 100.000% *100.0000% (0.97 4.66 27.99) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.94, residual support = 55.1: HN LEU 63 - HN ALA 64 2.70 +/- 0.15 99.988% * 99.0212% (0.99 6.94 55.14) = 100.000% kept HN ILE 56 - HN ALA 64 13.72 +/- 0.21 0.006% * 0.2724% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 15.21 +/- 0.40 0.003% * 0.1746% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.80 +/- 0.65 0.001% * 0.1184% (0.41 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 20.38 +/- 0.38 0.001% * 0.1746% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 23.33 +/- 0.64 0.000% * 0.1746% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 23.82 +/- 1.12 0.000% * 0.0641% (0.22 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.66, residual support = 28.0: T HN ALA 64 - HN LYS+ 65 2.59 +/- 0.07 100.000% *100.0000% (0.67 4.66 27.99) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 6.11, residual support = 26.7: HN LYS+ 66 - HN LYS+ 65 2.49 +/- 0.11 99.440% * 99.3278% (0.68 6.11 26.66) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.16 +/- 0.29 0.458% * 0.1877% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.65 +/- 0.27 0.060% * 0.2655% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 9.14 +/- 0.13 0.042% * 0.1363% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 24.81 +/- 0.37 0.000% * 0.0827% (0.17 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 1.02, residual support = 3.81: HA ASP- 62 - HN LYS+ 65 3.26 +/- 0.09 99.991% * 96.3024% (0.67 1.02 3.81) = 100.000% kept HA SER 117 - HN LYS+ 65 16.30 +/- 0.43 0.007% * 1.4188% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.22 +/- 0.30 0.002% * 1.9366% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 27.45 +/- 0.33 0.000% * 0.3422% (0.12 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.11, residual support = 26.7: T HN LYS+ 65 - HN LYS+ 66 2.49 +/- 0.11 100.000% *100.0000% (0.97 6.11 26.66) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 420 (4.08, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.06, residual support = 111.9: O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.01 99.999% * 99.7588% (0.97 5.06 111.90) = 100.000% kept HA GLU- 36 - HN LYS+ 66 22.44 +/- 0.50 0.000% * 0.1393% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.69 +/- 0.29 0.000% * 0.1019% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.0748, support = 0.0196, residual support = 43.4: HD22 ASN 28 - HE3 TRP 27 9.07 +/- 0.84 99.756% * 11.1670% (0.08 0.02 44.24) = 98.089% kept HD22 ASN 28 - HN LEU 67 24.90 +/- 0.78 0.244% * 88.8330% (0.61 0.02 0.02) = 1.911% Distance limit 4.68 A violated in 20 structures by 4.38 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.06, residual support = 60.8: O HA LEU 67 - HN LEU 67 2.92 +/- 0.07 99.937% * 99.8759% (1.00 6.06 60.75) = 100.000% kept HA ASP- 76 - HE3 TRP 27 10.14 +/- 0.47 0.060% * 0.0092% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 17.45 +/- 0.67 0.002% * 0.0414% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.74 +/- 0.16 0.001% * 0.0735% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.48, residual support = 10.2: O HA LYS+ 66 - HN LEU 67 3.43 +/- 0.07 99.904% * 99.6377% (0.97 4.48 10.18) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.41 +/- 0.58 0.079% * 0.0145% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 20.32 +/- 0.49 0.002% * 0.1572% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.62 +/- 0.38 0.011% * 0.0198% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 20.17 +/- 0.45 0.002% * 0.0559% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 25.40 +/- 0.22 0.001% * 0.1150% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 28.0: T HN VAL 70 - HN ASN 69 2.63 +/- 0.30 99.997% * 99.8334% (0.87 4.26 28.01) = 100.000% kept HN LYS+ 33 - HN ASN 69 15.77 +/- 0.45 0.003% * 0.1666% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.56, residual support = 61.5: O HA ASN 69 - HN ASN 69 2.88 +/- 0.04 99.992% * 99.3665% (0.76 5.56 61.52) = 100.000% kept HA VAL 43 - HN ASN 69 14.03 +/- 0.37 0.008% * 0.2277% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.67 +/- 0.40 0.000% * 0.4058% (0.87 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.5: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.4499% (0.52 3.25 61.52) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 16.64 +/- 1.21 0.000% * 0.4024% (0.34 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 30.28 +/- 0.58 0.000% * 0.1477% (0.12 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.5: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.998% * 98.5198% (0.52 3.25 61.52) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.06 +/- 0.43 0.002% * 0.6557% (0.56 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 20.50 +/- 1.18 0.000% * 0.2028% (0.17 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 24.92 +/- 1.14 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.5, residual support = 41.6: QE PHE 72 - HN VAL 70 4.07 +/- 0.59 99.994% * 97.1675% (0.45 1.50 41.64) = 100.000% kept HD22 ASN 28 - HN VAL 70 21.56 +/- 0.83 0.006% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.26, residual support = 28.0: T HN ASN 69 - HN VAL 70 2.63 +/- 0.30 99.991% * 99.1971% (0.76 4.26 28.01) = 100.000% kept HN ASP- 44 - HN VAL 70 13.01 +/- 0.21 0.008% * 0.1205% (0.20 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 18.24 +/- 0.54 0.001% * 0.5758% (0.95 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 21.96 +/- 0.57 0.000% * 0.1066% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 430 (4.69, 7.99, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.73, residual support = 28.0: O HA ASN 69 - HN VAL 70 3.08 +/- 0.26 99.964% * 99.0418% (0.87 3.73 28.01) = 100.000% kept HA VAL 43 - HN VAL 70 11.81 +/- 0.23 0.035% * 0.3948% (0.65 0.02 0.02) = 0.000% HA HIS 22 - HN VAL 70 20.25 +/- 0.46 0.001% * 0.5634% (0.93 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 431 (4.03, 7.98, 124.64 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 4.21, residual support = 83.5: O HA VAL 70 - HN VAL 70 2.92 +/- 0.02 93.701% * 97.8278% (0.72 4.21 83.51) = 99.974% kept HA1 GLY 16 - HN VAL 70 4.95 +/- 0.63 6.057% * 0.3884% (0.60 0.02 0.02) = 0.026% HB2 SER 37 - HN VAL 70 9.71 +/- 0.83 0.083% * 0.5911% (0.91 0.02 0.02) = 0.001% HA VAL 18 - HN VAL 70 8.67 +/- 0.43 0.144% * 0.1597% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 13.34 +/- 0.57 0.011% * 0.2633% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 17.91 +/- 0.43 0.002% * 0.4650% (0.72 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.25 +/- 0.63 0.002% * 0.1780% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 26.52 +/- 0.78 0.000% * 0.1267% (0.20 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 127.0: O HA LEU 71 - HN LEU 71 2.90 +/- 0.01 99.886% * 99.7897% (1.00 5.67 126.95) = 100.000% kept HA VAL 43 - HN LEU 71 9.14 +/- 0.15 0.102% * 0.0783% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.06 +/- 0.22 0.012% * 0.1320% (0.38 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 31.4: O HA VAL 70 - HN LEU 71 2.25 +/- 0.01 99.776% * 98.0641% (1.00 4.88 31.38) = 100.000% kept HB2 SER 37 - HN LEU 71 7.24 +/- 0.62 0.104% * 0.1955% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 8.22 +/- 0.33 0.043% * 0.2758% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 7.91 +/- 0.59 0.060% * 0.0795% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.97 +/- 0.37 0.014% * 0.3483% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.49 +/- 0.42 0.002% * 0.2916% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 18.92 +/- 0.29 0.000% * 0.4016% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 22.68 +/- 0.84 0.000% * 0.2436% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.35 +/- 0.36 0.000% * 0.1001% (0.25 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 2.75: HA VAL 41 - HN LEU 71 3.77 +/- 0.22 99.894% * 98.6149% (1.00 2.00 2.75) = 99.999% kept HA HIS 122 - HN LEU 71 12.54 +/- 0.54 0.083% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 15.35 +/- 0.15 0.023% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.33, residual support = 2.46: HN VAL 42 - HN LEU 71 4.58 +/- 0.09 91.119% * 97.8014% (0.61 2.33 2.46) = 99.902% kept HN LEU 73 - HN LEU 71 7.13 +/- 0.14 6.413% * 0.8404% (0.61 0.02 0.02) = 0.060% HN ILE 19 - HN LEU 71 8.37 +/- 0.23 2.468% * 1.3582% (0.98 0.02 0.02) = 0.038% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.47, residual support = 84.1: QD PHE 72 - HN PHE 72 2.71 +/- 0.21 99.946% * 98.8927% (0.45 5.47 84.07) = 100.000% kept HD22 ASN 69 - HN PHE 72 10.22 +/- 0.49 0.039% * 0.5856% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 12.05 +/- 0.23 0.014% * 0.5217% (0.65 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.13, residual support = 84.1: O HA PHE 72 - HN PHE 72 2.93 +/- 0.01 100.000% *100.0000% (0.53 5.13 84.07) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.28, residual support = 19.3: O HA LEU 71 - HN PHE 72 2.18 +/- 0.01 99.914% * 99.7738% (1.00 5.28 19.30) = 100.000% kept HA VAL 43 - HN PHE 72 7.40 +/- 0.26 0.067% * 0.0842% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.19 +/- 0.22 0.018% * 0.1419% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 439 (4.83, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.467, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.85 +/- 0.18 62.479% * 7.2068% (0.18 0.02 0.02) = 36.680% kept HA THR 23 - HN PHE 72 16.51 +/- 0.36 13.987% * 29.8815% (0.73 0.02 0.02) = 34.048% kept HA ASP- 78 - HN PHE 72 21.02 +/- 0.11 3.252% * 39.7133% (0.97 0.02 0.02) = 10.521% kept HA LEU 80 - HN PHE 72 17.83 +/- 0.88 9.099% * 14.0368% (0.34 0.02 0.02) = 10.405% kept HB THR 23 - HN PHE 72 17.13 +/- 0.40 11.182% * 9.1616% (0.22 0.02 0.02) = 8.346% kept Distance limit 4.63 A violated in 20 structures by 7.25 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 0.903, residual support = 0.903: QE PHE 60 - HN LEU 73 3.63 +/- 0.22 99.550% * 89.0923% (0.49 0.90 0.90) = 99.986% kept HZ2 TRP 87 - HN LEU 73 10.64 +/- 0.47 0.178% * 4.0174% (0.99 0.02 0.02) = 0.008% HN LEU 63 - HN LEU 73 10.01 +/- 0.34 0.236% * 1.6663% (0.41 0.02 0.02) = 0.004% HD21 ASN 28 - HN LEU 73 15.17 +/- 0.67 0.021% * 3.9730% (0.98 0.02 0.02) = 0.001% HN ILE 56 - HN LEU 73 15.75 +/- 0.27 0.015% * 1.2510% (0.31 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.69, residual support = 159.6: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.69 159.56) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.13, residual support = 31.3: O HA PHE 72 - HN LEU 73 2.27 +/- 0.03 100.000% *100.0000% (0.53 5.13 31.32) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 4.44, residual support = 9.63: HA VAL 43 - HN LEU 73 3.01 +/- 0.28 97.805% * 98.7777% (0.53 4.44 9.63) = 99.988% kept HA LEU 71 - HN LEU 73 6.17 +/- 0.07 1.474% * 0.7058% (0.84 0.02 0.02) = 0.011% HA ALA 20 - HN LEU 73 7.12 +/- 0.23 0.659% * 0.1144% (0.14 0.02 0.02) = 0.001% HA ASN 69 - HN LEU 73 12.09 +/- 0.12 0.026% * 0.2349% (0.28 0.02 0.02) = 0.000% HA HIS 22 - HN LEU 73 11.57 +/- 0.57 0.036% * 0.1672% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 2.68, residual support = 7.67: T HN CYS 21 - HN LYS+ 74 2.80 +/- 0.32 99.985% * 90.2650% (0.12 2.68 7.67) = 100.000% kept HN ILE 89 - HN LYS+ 74 14.24 +/- 0.31 0.007% * 3.0744% (0.57 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 15.98 +/- 0.38 0.004% * 3.6320% (0.67 0.02 0.02) = 0.000% T HN ILE 119 - HN LYS+ 74 18.95 +/- 0.28 0.001% * 2.1737% (0.40 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 16.95 +/- 0.32 0.003% * 0.8548% (0.16 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.6, support = 5.16, residual support = 27.6: HN LEU 73 - HN LYS+ 74 4.45 +/- 0.02 41.746% * 69.3413% (0.64 6.32 39.84) = 62.459% kept T HN ILE 19 - HN LYS+ 74 4.22 +/- 0.18 57.243% * 30.3907% (0.54 3.25 7.23) = 37.536% kept HN VAL 42 - HN LYS+ 74 8.29 +/- 0.14 0.998% * 0.2196% (0.64 0.02 0.02) = 0.005% HN LYS+ 106 - HN LYS+ 74 17.22 +/- 0.33 0.012% * 0.0485% (0.14 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.93, residual support = 39.8: O HA LEU 73 - HN LYS+ 74 2.47 +/- 0.06 100.000% *100.0000% (0.68 5.93 39.84) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 5.95, residual support = 175.5: O HA LYS+ 74 - HN LYS+ 74 2.94 +/- 0.00 99.903% * 98.1131% (0.20 5.95 175.45) = 100.000% kept HA VAL 41 - HN LYS+ 74 9.45 +/- 0.20 0.091% * 0.2346% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.28 +/- 0.71 0.005% * 1.0285% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 19.32 +/- 0.45 0.001% * 0.6238% (0.37 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.69, residual support = 8.25: HA ALA 20 - HN LYS+ 74 2.98 +/- 0.23 99.866% * 99.7054% (0.68 3.69 8.25) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.15 +/- 0.12 0.134% * 0.2946% (0.37 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.89, residual support = 27.3: O HA LYS+ 74 - HN VAL 75 2.19 +/- 0.02 99.993% * 99.3216% (0.61 5.89 27.26) = 100.000% kept HA MET 92 - HN VAL 75 11.08 +/- 0.72 0.007% * 0.5547% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 19.53 +/- 0.40 0.000% * 0.1238% (0.22 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.71, residual support = 36.2: O HA ASP- 76 - HN ASP- 76 2.91 +/- 0.01 99.999% * 97.6424% (0.22 3.71 36.18) = 100.000% kept HA LEU 67 - HN ASP- 76 21.43 +/- 0.29 0.001% * 2.3576% (1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.25 +/- 0.05 99.863% * 97.6607% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 6.99 +/- 0.54 0.130% * 0.1747% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 11.96 +/- 1.05 0.005% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 14.09 +/- 0.28 0.002% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.46 +/- 0.35 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 452 (8.52, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.58, residual support = 29.0: T HN ASP- 78 - HN THR 77 2.78 +/- 0.02 99.222% * 99.7151% (0.98 5.58 29.01) = 99.998% kept HN VAL 75 - HN THR 77 6.25 +/- 0.12 0.777% * 0.2211% (0.61 0.02 0.34) = 0.002% HN LYS+ 112 - HN THR 77 17.20 +/- 0.25 0.002% * 0.0638% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.58, residual support = 29.0: T HN THR 77 - HN ASP- 78 2.78 +/- 0.02 100.000% *100.0000% (1.00 5.58 29.01) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.76, residual support = 15.0: T HN GLU- 79 - HN ASP- 78 2.44 +/- 0.06 99.976% * 99.5543% (0.99 3.76 14.99) = 100.000% kept HN THR 94 - HN ASP- 78 9.80 +/- 0.23 0.024% * 0.4457% (0.84 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.76, residual support = 15.0: T HN ASP- 78 - HN GLU- 79 2.44 +/- 0.06 99.922% * 99.4715% (0.56 3.76 14.99) = 100.000% kept HN VAL 75 - HN GLU- 79 8.04 +/- 0.12 0.078% * 0.5285% (0.56 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 4.25, residual support = 54.0: O HA GLU- 79 - HN GLU- 79 2.90 +/- 0.01 97.998% * 97.3692% (0.60 4.25 54.03) = 99.994% kept HB THR 77 - HN GLU- 79 5.65 +/- 0.29 1.927% * 0.2801% (0.37 0.02 0.02) = 0.006% HA SER 85 - HN GLU- 79 10.72 +/- 0.36 0.040% * 0.2801% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 11.77 +/- 0.17 0.022% * 0.2430% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 14.46 +/- 0.37 0.007% * 0.4527% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 14.76 +/- 0.16 0.006% * 0.3529% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 20.37 +/- 0.33 0.001% * 0.3354% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 24.72 +/- 0.15 0.000% * 0.4618% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 32.39 +/- 2.61 0.000% * 0.2248% (0.30 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 459 (4.86, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.0825, support = 3.63, residual support = 15.0: O HA ASP- 78 - HN GLU- 79 3.54 +/- 0.09 98.735% * 93.4745% (0.08 3.63 14.99) = 99.948% kept HA PHE 45 - HN GLU- 79 7.34 +/- 0.15 1.259% * 3.7709% (0.60 0.02 0.02) = 0.051% HA VAL 41 - HN GLU- 79 18.12 +/- 0.16 0.006% * 2.0017% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 27.31 +/- 0.40 0.000% * 0.7529% (0.12 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 11.9: O HA ASP- 76 - HN THR 77 2.26 +/- 0.00 100.000% * 99.2768% (0.53 4.53 11.86) = 100.000% kept HA LEU 67 - HN THR 77 22.86 +/- 0.30 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 2.44: HA ALA 47 - HN THR 77 3.14 +/- 0.11 99.216% * 88.9735% (0.57 1.22 2.44) = 99.979% kept HA CYS 50 - HN THR 77 7.52 +/- 0.11 0.535% * 2.5200% (0.98 0.02 0.02) = 0.015% HA TRP 49 - HN THR 77 9.92 +/- 0.19 0.100% * 2.2300% (0.87 0.02 0.02) = 0.003% HA1 GLY 109 - HN THR 77 10.45 +/- 0.44 0.078% * 2.4811% (0.97 0.02 0.02) = 0.002% HA CYS 21 - HN THR 77 11.44 +/- 0.33 0.045% * 1.7659% (0.69 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 12.62 +/- 0.39 0.025% * 1.1526% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN THR 77 21.79 +/- 0.29 0.001% * 0.8769% (0.34 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.246, support = 1.21, residual support = 12.1: HA THR 46 - HN THR 77 4.38 +/- 0.05 75.000% * 80.8939% (0.25 1.22 12.26) = 98.523% kept HA GLN 90 - HN THR 77 6.14 +/- 1.94 24.707% * 3.6403% (0.69 0.02 0.02) = 1.461% HA ALA 110 - HN THR 77 11.96 +/- 0.28 0.183% * 3.0004% (0.57 0.02 0.02) = 0.009% HA VAL 42 - HN THR 77 14.33 +/- 0.14 0.061% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 15.79 +/- 0.21 0.034% * 4.5970% (0.87 0.02 0.02) = 0.003% HA GLN 17 - HN THR 77 18.16 +/- 0.28 0.015% * 1.6357% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN THR 77 26.40 +/- 0.45 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.01, residual support = 37.6: O HB THR 77 - HN THR 77 3.49 +/- 0.00 97.872% * 95.9448% (0.76 4.01 37.65) = 99.994% kept HA GLU- 79 - HN THR 77 7.04 +/- 0.11 1.453% * 0.1742% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 8.63 +/- 0.12 0.429% * 0.5234% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.55 +/- 0.45 0.132% * 0.4788% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 14.02 +/- 0.39 0.024% * 0.5017% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 11.38 +/- 0.14 0.081% * 0.0967% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 18.64 +/- 0.28 0.004% * 0.4053% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 23.60 +/- 0.68 0.001% * 0.4550% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 21.79 +/- 0.28 0.002% * 0.2137% (0.34 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.60 +/- 0.18 0.001% * 0.1395% (0.22 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 29.71 +/- 1.32 0.000% * 0.5234% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 32.47 +/- 2.28 0.000% * 0.5435% (0.87 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.77, residual support = 28.7: T HN LEU 80 - HN LYS+ 81 3.27 +/- 0.43 95.798% * 98.4315% (0.65 4.77 28.69) = 99.987% kept HN SER 85 - HN LYS+ 81 5.71 +/- 0.17 4.189% * 0.2860% (0.45 0.02 0.02) = 0.013% HN GLN 32 - HN LYS+ 81 17.09 +/- 0.57 0.006% * 0.5328% (0.84 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.45 +/- 0.32 0.006% * 0.2622% (0.41 0.02 0.02) = 0.000% T HN ALA 34 - HN LYS+ 81 19.48 +/- 0.53 0.003% * 0.4875% (0.76 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 11.9: T HN SER 82 - HN LYS+ 81 2.66 +/- 0.10 99.932% * 99.2426% (1.00 3.75 11.88) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.49 +/- 1.35 0.067% * 0.1984% (0.38 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 20.67 +/- 0.40 0.000% * 0.1177% (0.22 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.15 +/- 0.55 0.000% * 0.2781% (0.53 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.26 +/- 0.30 0.000% * 0.1632% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.47, residual support = 28.7: O HA LEU 80 - HN LYS+ 81 2.73 +/- 0.22 98.609% * 98.5676% (0.69 5.47 28.69) = 99.993% kept HA ASP- 78 - HN LYS+ 81 6.13 +/- 0.21 0.851% * 0.4963% (0.95 0.02 0.61) = 0.004% HA THR 23 - HN LYS+ 81 6.90 +/- 0.27 0.453% * 0.5142% (0.98 0.02 0.02) = 0.002% HB THR 23 - HN LYS+ 81 9.07 +/- 0.37 0.086% * 0.2760% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 22.52 +/- 0.35 0.000% * 0.1459% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.24, residual support = 101.0: O HA LYS+ 81 - HN LYS+ 81 2.80 +/- 0.03 99.990% * 98.8848% (0.99 5.24 101.02) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.36 +/- 0.46 0.009% * 0.0848% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 22.19 +/- 0.33 0.000% * 0.2766% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.33 +/- 0.51 0.000% * 0.3603% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 22.96 +/- 0.27 0.000% * 0.0754% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 35.31 +/- 0.48 0.000% * 0.3181% (0.84 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.93, residual support = 33.5: O HA SER 82 - HN SER 82 2.75 +/- 0.01 99.971% * 93.7608% (0.25 3.93 33.49) = 100.000% kept HA GLU- 25 - HN SER 82 11.37 +/- 0.51 0.021% * 1.5341% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 13.95 +/- 0.47 0.006% * 0.7190% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.71 +/- 0.44 0.001% * 1.8489% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.94 +/- 0.36 0.001% * 1.8779% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 26.00 +/- 0.47 0.000% * 0.2593% (0.14 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.195, support = 0.0197, residual support = 0.0197: HB THR 23 - HN SER 82 9.77 +/- 0.41 99.284% * 32.4951% (0.20 0.02 0.02) = 98.524% kept HA ASP- 105 - HN SER 82 22.33 +/- 0.27 0.716% * 67.5049% (0.41 0.02 0.02) = 1.476% Distance limit 4.51 A violated in 20 structures by 5.26 A, eliminated. Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 21.2: T HN VAL 83 - HN SER 82 2.73 +/- 0.03 99.998% * 99.7424% (1.00 5.62 21.15) = 100.000% kept HN CYS 50 - HN SER 82 16.62 +/- 0.32 0.002% * 0.2576% (0.73 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.75, residual support = 11.9: HN LYS+ 81 - HN SER 82 2.66 +/- 0.10 99.981% * 99.2018% (1.00 3.75 11.88) = 100.000% kept HE3 TRP 27 - HN SER 82 11.51 +/- 0.70 0.017% * 0.1179% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 17.30 +/- 0.23 0.001% * 0.4241% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.94 +/- 0.46 0.000% * 0.0928% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 27.59 +/- 0.35 0.000% * 0.1635% (0.31 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.19, residual support = 42.2: T HN ALA 84 - HN VAL 83 2.56 +/- 0.04 99.998% * 99.1217% (0.75 7.19 42.25) = 100.000% kept HE21 GLN 32 - HN VAL 83 17.41 +/- 1.81 0.001% * 0.2322% (0.63 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.12 +/- 0.39 0.000% * 0.2756% (0.75 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 21.36 +/- 0.38 0.000% * 0.2019% (0.55 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 22.94 +/- 0.35 0.000% * 0.1686% (0.46 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 21.2: T HN SER 82 - HN VAL 83 2.73 +/- 0.03 99.937% * 99.4930% (0.75 5.62 21.15) = 100.000% kept HN GLN 90 - HN VAL 83 9.60 +/- 0.93 0.061% * 0.1328% (0.28 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 17.19 +/- 0.35 0.002% * 0.0788% (0.17 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.10 +/- 0.53 0.000% * 0.1862% (0.40 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 26.34 +/- 0.33 0.000% * 0.1092% (0.23 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 17.3: T HN SER 85 - HN ALA 84 2.84 +/- 0.03 99.962% * 99.3275% (0.99 3.77 17.34) = 100.000% kept HN THR 94 - HN ALA 84 10.96 +/- 0.26 0.031% * 0.1183% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 14.85 +/- 0.60 0.005% * 0.4611% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 16.88 +/- 0.51 0.002% * 0.0931% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.19, residual support = 42.2: T HN VAL 83 - HN ALA 84 2.56 +/- 0.04 99.998% * 99.7985% (1.00 7.19 42.25) = 100.000% kept HN CYS 50 - HN ALA 84 15.18 +/- 0.32 0.002% * 0.2015% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 477 (4.11, 7.58, 119.96 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 2.14, residual support = 4.89: HA LYS+ 81 - HN ALA 84 3.30 +/- 0.15 99.915% * 95.4575% (0.80 2.14 4.89) = 100.000% kept HA ASN 28 - HN ALA 84 11.24 +/- 0.39 0.069% * 0.5434% (0.49 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 16.81 +/- 2.18 0.008% * 0.1955% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 21.82 +/- 0.39 0.001% * 1.0775% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 19.78 +/- 0.27 0.002% * 0.5005% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 18.74 +/- 0.47 0.003% * 0.3446% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 22.44 +/- 0.48 0.001% * 0.7669% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 31.81 +/- 0.51 0.000% * 1.1140% (1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.369, support = 0.0183, residual support = 0.0183: HA GLU- 25 - HN VAL 83 10.09 +/- 0.42 71.172% * 13.1508% (0.34 0.02 0.02) = 62.514% kept HA THR 26 - HN VAL 83 12.45 +/- 0.44 20.221% * 21.2999% (0.55 0.02 0.02) = 28.768% kept HA ILE 19 - HN VAL 83 17.19 +/- 0.43 2.941% * 20.1488% (0.52 0.02 0.02) = 3.957% HA CYS 53 - HN VAL 83 19.42 +/- 0.36 1.441% * 27.0775% (0.70 0.02 0.02) = 2.605% HA1 GLY 101 - HN VAL 83 17.05 +/- 2.22 3.857% * 7.3142% (0.19 0.02 0.02) = 1.884% HA GLU- 114 - HN VAL 83 24.37 +/- 0.45 0.369% * 11.0089% (0.28 0.02 0.02) = 0.271% Distance limit 4.56 A violated in 20 structures by 5.11 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 2.6, residual support = 5.14: T HN SER 85 - HN VAL 83 4.09 +/- 0.04 84.428% * 98.0651% (0.58 2.60 5.15) = 99.936% kept HN LEU 80 - HN VAL 83 5.43 +/- 0.17 15.494% * 0.3363% (0.26 0.02 0.02) = 0.063% HN GLN 32 - HN VAL 83 14.10 +/- 0.66 0.052% * 0.9838% (0.75 0.02 0.02) = 0.001% HN ALA 34 - HN VAL 83 16.73 +/- 0.58 0.018% * 0.4421% (0.34 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 19.37 +/- 0.37 0.008% * 0.1727% (0.13 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.99, residual support = 4.78: HN SER 82 - HN ALA 84 4.17 +/- 0.06 94.985% * 99.1843% (0.87 3.99 4.78) = 99.979% kept HN GLN 90 - HN ALA 84 7.15 +/- 1.01 4.983% * 0.3938% (0.69 0.02 0.02) = 0.021% HN ILE 103 - HN ALA 84 16.22 +/- 0.36 0.028% * 0.2790% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 22.33 +/- 0.52 0.004% * 0.1429% (0.25 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.3: HN ASP- 86 - HN SER 85 2.64 +/- 0.10 99.994% * 97.4556% (0.80 3.33 13.32) = 100.000% kept HN GLN 30 - HN SER 85 15.77 +/- 0.45 0.002% * 0.6336% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.26 +/- 0.33 0.003% * 0.2742% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 18.04 +/- 0.34 0.001% * 0.4725% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 23.59 +/- 2.26 0.000% * 0.5304% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.69 +/- 1.24 0.000% * 0.6336% (0.87 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 17.3: HN ALA 84 - HN SER 85 2.84 +/- 0.03 99.938% * 97.8184% (0.90 3.77 17.34) = 100.000% kept HZ2 TRP 87 - HN SER 85 10.23 +/- 0.22 0.047% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 13.08 +/- 0.87 0.012% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 17.62 +/- 0.41 0.002% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 19.76 +/- 0.42 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 20.43 +/- 1.85 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 22.79 +/- 0.32 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.15: T HN VAL 83 - HN SER 85 4.09 +/- 0.04 99.972% * 99.6371% (0.87 2.60 5.15) = 100.000% kept HN CYS 50 - HN SER 85 16.03 +/- 0.35 0.028% * 0.3629% (0.41 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.0: O HA SER 85 - HN SER 85 2.76 +/- 0.03 97.357% * 95.5110% (0.99 2.99 16.05) = 99.991% kept HA ASP- 86 - HN SER 85 5.15 +/- 0.09 2.354% * 0.2890% (0.45 0.02 13.32) = 0.007% HB THR 77 - HN SER 85 8.04 +/- 0.51 0.179% * 0.6389% (0.99 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 8.82 +/- 0.50 0.096% * 0.3910% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.93 +/- 0.36 0.009% * 0.6446% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 16.03 +/- 0.30 0.003% * 0.6097% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.38 +/- 0.42 0.001% * 0.2650% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 18.90 +/- 0.38 0.001% * 0.1129% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 23.58 +/- 0.30 0.000% * 0.3391% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 27.76 +/- 0.82 0.000% * 0.2419% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 35.70 +/- 2.46 0.000% * 0.6431% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 33.38 +/- 1.51 0.000% * 0.3137% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 485 (4.15, 8.05, 111.48 ppm): 9 chemical-shift based assignments, quality = 0.507, support = 0.0176, residual support = 0.0176: HA THR 26 - HN SER 85 16.11 +/- 0.35 11.730% * 23.1039% (0.98 0.02 0.02) = 31.347% kept HA ASN 28 - HN SER 85 13.34 +/- 0.41 36.444% * 5.2476% (0.22 0.02 0.02) = 22.121% kept HA GLU- 25 - HN SER 85 14.04 +/- 0.41 26.878% * 4.1279% (0.18 0.02 0.02) = 12.834% kept HA1 GLY 101 - HN SER 85 17.73 +/- 1.97 7.857% * 13.3446% (0.57 0.02 0.02) = 12.127% kept HA CYS 53 - HN SER 85 18.15 +/- 0.42 5.875% * 14.2963% (0.61 0.02 0.02) = 9.714% kept HA ILE 19 - HN SER 85 19.32 +/- 0.32 3.973% * 8.0401% (0.34 0.02 0.02) = 3.695% HA GLU- 114 - HN SER 85 22.05 +/- 0.52 1.824% * 17.1158% (0.73 0.02 0.02) = 3.612% HA ALA 34 - HN SER 85 20.83 +/- 0.44 2.524% * 8.8463% (0.38 0.02 0.02) = 2.583% HA LEU 115 - HN SER 85 20.40 +/- 0.34 2.895% * 5.8774% (0.25 0.02 0.02) = 1.968% Distance limit 4.12 A violated in 20 structures by 7.38 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.3: T HN SER 85 - HN ASP- 86 2.64 +/- 0.10 99.988% * 99.2397% (0.99 3.33 13.32) = 100.000% kept HN GLN 32 - HN ASP- 86 15.55 +/- 0.65 0.003% * 0.5213% (0.87 0.02 0.02) = 0.000% HN THR 94 - HN ASP- 86 12.65 +/- 0.36 0.008% * 0.1338% (0.22 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 17.78 +/- 0.53 0.001% * 0.1052% (0.18 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.3: HN TRP 87 - HN ASP- 86 2.43 +/- 0.04 99.876% * 98.7385% (0.95 3.69 22.29) = 100.000% kept HE3 TRP 87 - HN ASP- 86 7.43 +/- 0.15 0.124% * 0.1746% (0.31 0.02 22.29) = 0.000% HN GLN 17 - HN ASP- 86 23.78 +/- 0.46 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.37 +/- 1.61 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 4.05, residual support = 40.9: O HA ASP- 86 - HN ASP- 86 2.82 +/- 0.01 77.951% * 97.9221% (0.87 4.05 40.96) = 99.973% kept O HA SER 85 - HN ASP- 86 3.55 +/- 0.01 19.549% * 0.0859% (0.15 0.02 13.32) = 0.022% HA TRP 87 - HN ASP- 86 5.02 +/- 0.03 2.458% * 0.1549% (0.28 0.02 22.29) = 0.005% HB THR 77 - HN ASP- 86 10.31 +/- 0.56 0.035% * 0.0859% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 13.33 +/- 0.40 0.007% * 0.1102% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 18.48 +/- 0.31 0.001% * 0.5375% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.67 +/- 0.92 0.000% * 0.5142% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 33.12 +/- 1.61 0.000% * 0.4652% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 35.29 +/- 2.51 0.000% * 0.1240% (0.22 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.3: HN ASP- 86 - HN TRP 87 2.43 +/- 0.04 99.994% * 98.4310% (1.00 3.69 22.29) = 100.000% kept HN GLN 30 - HN TRP 87 15.01 +/- 0.36 0.002% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 14.96 +/- 0.29 0.002% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 14.63 +/- 0.32 0.002% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 21.04 +/- 2.52 0.000% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 27.77 +/- 1.29 0.000% * 0.2814% (0.53 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 3.98, residual support = 62.2: O HA TRP 87 - HN TRP 87 2.93 +/- 0.00 72.951% * 80.4778% (0.90 4.03 65.65) = 92.025% kept O HA ASP- 86 - HN TRP 87 3.46 +/- 0.00 27.046% * 18.8121% (0.25 3.39 22.29) = 7.975% kept HA LEU 104 - HN TRP 87 16.43 +/- 0.28 0.002% * 0.3061% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 21.70 +/- 0.35 0.000% * 0.1672% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 27.01 +/- 0.90 0.000% * 0.1375% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 32.57 +/- 1.47 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 1.89, residual support = 65.6: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.678% * 87.0875% (0.28 1.89 65.65) = 99.962% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 2.4117% (0.73 0.02 65.65) = 0.034% HN TRP 27 - HE1 TRP 87 8.61 +/- 0.32 0.084% * 2.9786% (0.90 0.02 6.25) = 0.003% HN ALA 91 - HE1 TRP 87 12.92 +/- 0.60 0.007% * 3.2919% (0.99 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 14.98 +/- 0.42 0.003% * 1.0251% (0.31 0.02 0.02) = 0.000% HN ALA 61 - HE1 TRP 87 18.84 +/- 0.53 0.001% * 3.2052% (0.97 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 6.25: HZ2 TRP 27 - HE1 TRP 87 2.75 +/- 0.54 99.996% * 99.7535% (0.80 2.00 6.25) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.65 +/- 0.60 0.004% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.274, support = 2.93, residual support = 4.85: O HA TRP 87 - HN ALA 88 3.28 +/- 0.05 38.145% * 90.5343% (0.28 2.97 4.93) = 98.498% kept HA ASP- 86 - HN ALA 88 3.65 +/- 0.08 20.319% * 1.9006% (0.87 0.02 0.02) = 1.101% HA SER 85 - HN ALA 88 3.24 +/- 0.10 41.479% * 0.3381% (0.15 0.02 0.02) = 0.400% HB THR 77 - HN ALA 88 10.27 +/- 0.37 0.041% * 0.3381% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 88 12.38 +/- 0.38 0.013% * 0.4336% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 16.61 +/- 0.35 0.002% * 2.1146% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 28.81 +/- 0.87 0.000% * 2.0227% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 34.41 +/- 1.40 0.000% * 1.8302% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 36.55 +/- 2.19 0.000% * 0.4878% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 0.846, residual support = 13.0: HA TRP 87 - HN ILE 89 4.37 +/- 0.18 85.339% * 76.5374% (0.61 0.88 13.45) = 96.300% kept HA ASP- 86 - HN ILE 89 5.89 +/- 0.16 14.621% * 17.1601% (0.53 0.23 0.02) = 3.699% HA LEU 104 - HN ILE 89 16.63 +/- 0.33 0.028% * 2.7180% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 20.00 +/- 0.20 0.009% * 0.4433% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.57 +/- 0.77 0.001% * 1.7427% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 33.37 +/- 1.27 0.000% * 1.3986% (0.49 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.4: HN ALA 91 - HN GLN 90 2.64 +/- 0.48 99.908% * 99.1370% (0.92 6.75 32.39) = 100.000% kept HE3 TRP 87 - HN GLN 90 9.39 +/- 0.29 0.085% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.67 +/- 1.29 0.005% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 17.01 +/- 0.85 0.003% * 0.3071% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 22.41 +/- 1.17 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 5.36, residual support = 86.0: O HA GLN 90 - HN GLN 90 2.51 +/- 0.30 95.903% * 37.4007% (0.34 5.49 89.75) = 93.479% kept HA ALA 91 - HN GLN 90 4.76 +/- 0.51 4.055% * 61.6966% (0.87 3.56 32.39) = 6.521% kept HA VAL 107 - HN GLN 90 11.66 +/- 0.97 0.018% * 0.3858% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 10.76 +/- 0.46 0.021% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 15.13 +/- 1.25 0.002% * 0.2586% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 17.24 +/- 0.49 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 89.7: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 97.3706% (0.92 1.00 89.75) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 26.16 +/- 2.96 0.000% * 1.7621% (0.83 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 28.94 +/- 1.59 0.000% * 0.8673% (0.41 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 89.7: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.924% * 94.3291% (0.76 1.00 89.75) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.27 +/- 1.56 0.076% * 0.6127% (0.25 0.02 6.67) = 0.000% HD1 TRP 49 - HE22 GLN 90 13.96 +/- 1.37 0.000% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 19.12 +/- 3.28 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 20.10 +/- 1.76 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 23.99 +/- 2.33 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 19.43 +/- 1.12 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 26.16 +/- 2.96 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 24.81 +/- 2.89 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.24 +/- 0.88 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 31.21 +/- 1.09 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 35.52 +/- 1.50 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.75, residual support = 32.4: T HN GLN 90 - HN ALA 91 2.64 +/- 0.48 98.105% * 99.3521% (0.95 6.75 32.39) = 99.997% kept HN GLY 109 - HN ALA 91 6.45 +/- 1.15 1.831% * 0.1637% (0.53 0.02 0.02) = 0.003% HN SER 82 - HN ALA 91 11.69 +/- 0.88 0.022% * 0.0693% (0.22 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.21 +/- 0.74 0.001% * 0.3112% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.72 +/- 0.49 0.034% * 0.0086% (0.03 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.67 +/- 1.29 0.005% * 0.0364% (0.12 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 18.11 +/- 0.48 0.001% * 0.0385% (0.12 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.22 +/- 0.38 0.001% * 0.0202% (0.07 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.165, support = 0.02, residual support = 13.1: HA LEU 73 - HN TRP 27 9.13 +/- 0.51 97.855% * 10.9973% (0.08 0.02 15.42) = 84.930% kept HA LEU 73 - HN ALA 91 17.38 +/- 0.55 2.145% * 89.0027% (0.65 0.02 0.02) = 15.070% kept Distance limit 4.62 A violated in 20 structures by 4.48 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.79, support = 3.02, residual support = 32.3: O HA ALA 91 - HN ALA 91 2.91 +/- 0.02 42.787% * 79.8189% (1.00 2.46 12.31) = 76.439% kept O HA TRP 27 - HN TRP 27 2.78 +/- 0.03 57.165% * 18.4140% (0.12 4.84 97.23) = 23.560% kept HA VAL 107 - HN ALA 91 11.85 +/- 1.14 0.012% * 0.6164% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 10.34 +/- 0.89 0.027% * 0.1141% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.61 +/- 0.40 0.007% * 0.2223% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.49 +/- 0.66 0.001% * 0.6164% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.04 +/- 0.96 0.001% * 0.0803% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.51 +/- 0.44 0.000% * 0.0762% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.42 +/- 0.39 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 21.89 +/- 0.40 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.21, residual support = 61.8: O HA MET 92 - HN MET 92 2.26 +/- 0.18 99.968% * 96.2389% (0.25 4.21 61.75) = 100.000% kept HA PHE 45 - HN MET 92 8.86 +/- 0.40 0.032% * 0.4575% (0.25 0.02 0.02) = 0.000% HA VAL 41 - HN MET 92 20.62 +/- 0.29 0.000% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 25.11 +/- 0.45 0.000% * 1.8346% (1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 2.89, residual support = 8.95: O HA ALA 91 - HN MET 92 2.27 +/- 0.09 99.956% * 97.8870% (0.80 2.89 8.95) = 100.000% kept HA PRO 52 - HN MET 92 8.65 +/- 0.37 0.036% * 0.5813% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 13.13 +/- 0.48 0.003% * 0.5475% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 11.71 +/- 0.44 0.006% * 0.1675% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 19.07 +/- 0.39 0.000% * 0.8167% (0.97 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.3, residual support = 27.2: T HN PHE 45 - HN THR 94 2.79 +/- 0.16 99.169% * 99.3645% (0.95 3.30 27.17) = 99.995% kept HN ALA 110 - HN THR 94 6.29 +/- 0.32 0.831% * 0.6355% (1.00 0.02 0.02) = 0.005% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - HN THR 94 9.14 +/- 0.37 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.54 A violated in 20 structures by 4.60 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.09, residual support = 15.4: O HA PRO 93 - HN THR 94 2.18 +/- 0.02 99.949% * 99.5676% (0.22 4.09 15.36) = 100.000% kept HA ASP- 76 - HN THR 94 7.77 +/- 0.25 0.051% * 0.4324% (0.20 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.12 +/- 0.20 85.449% * 54.6147% (1.00 0.02 0.02) = 90.662% kept HA LYS+ 74 - HN THR 94 8.25 +/- 0.15 14.436% * 33.1992% (0.61 0.02 0.02) = 9.311% kept HA HIS 122 - HN THR 94 18.46 +/- 0.41 0.115% * 12.1862% (0.22 0.02 0.02) = 0.027% Distance limit 3.93 A violated in 20 structures by 2.03 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 40.9: HN VAL 107 - HN PHE 95 3.54 +/- 0.33 99.978% * 99.0525% (0.97 2.00 40.87) = 100.000% kept HN GLY 51 - HN PHE 95 14.68 +/- 0.25 0.022% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.86, residual support = 73.5: QD PHE 95 - HN PHE 95 2.97 +/- 0.40 99.857% * 99.3374% (0.87 3.86 73.49) = 100.000% kept HN ALA 47 - HN PHE 95 11.20 +/- 0.24 0.042% * 0.5146% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 9.89 +/- 0.51 0.101% * 0.1479% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 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 = 4.33, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.33 73.49) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 14.2: O HA THR 94 - HN PHE 95 2.24 +/- 0.05 99.970% * 99.0684% (0.65 3.16 14.18) = 100.000% kept HA LYS+ 74 - HN PHE 95 10.15 +/- 0.19 0.012% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.47 +/- 0.15 0.018% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.0, residual support = 12.0: O HA PHE 95 - HN MET 96 2.19 +/- 0.00 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.92 +/- 0.00 99.779% * 99.9026% (0.94 4.09 115.51) = 100.000% kept HA PHE 72 - HN MET 96 8.09 +/- 0.15 0.221% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 515 (7.80, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.76, residual support = 60.6: T HN ASP- 105 - HN PHE 97 3.15 +/- 0.18 99.962% * 99.9167% (1.00 4.76 60.56) = 100.000% kept HN ALA 88 - HN PHE 97 11.88 +/- 0.37 0.038% * 0.0833% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.08, residual support = 62.5: QD PHE 97 - HN PHE 97 2.70 +/- 0.27 98.468% * 98.9903% (0.80 4.08 62.54) = 99.992% kept HZ3 TRP 87 - HN PHE 97 6.03 +/- 0.55 1.531% * 0.5250% (0.87 0.02 0.02) = 0.008% HE3 TRP 49 - HN PHE 97 23.46 +/- 0.30 0.000% * 0.4847% (0.80 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.98, support = 3.26, residual support = 11.9: HA LYS+ 106 - HN PHE 97 3.12 +/- 0.17 100.000% *100.0000% (0.98 3.26 11.91) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 45.3: O HA MET 96 - HN PHE 97 2.24 +/- 0.03 99.985% * 99.9343% (0.99 6.07 45.30) = 100.000% kept HA PHE 72 - HN PHE 97 9.71 +/- 0.17 0.015% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 5.37, residual support = 31.0: T HN VAL 41 - HN LEU 98 2.80 +/- 0.18 100.000% *100.0000% (0.69 5.37 31.00) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.97, residual support = 76.1: O HA LEU 98 - HN LEU 98 2.92 +/- 0.01 100.000% *100.0000% (0.80 4.97 76.15) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 521 (5.36, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.4, residual support = 10.8: O HA PHE 97 - HN LEU 98 2.21 +/- 0.01 100.000% *100.0000% (0.98 3.40 10.80) = 100.000% kept Distance limit 3.26 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 = 0.485, support = 1.98, residual support = 5.6: HA VAL 42 - HN LEU 98 3.61 +/- 0.18 80.349% * 20.4790% (0.45 0.99 0.48) = 52.900% kept HA LEU 40 - HN LEU 98 4.65 +/- 0.27 19.567% * 74.8689% (0.53 3.10 11.35) = 47.097% kept HA SER 37 - HN LEU 98 13.35 +/- 0.25 0.032% * 0.8872% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 14.90 +/- 0.30 0.017% * 0.8872% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 14.93 +/- 0.69 0.017% * 0.6676% (0.73 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 16.13 +/- 0.28 0.010% * 0.9112% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 17.67 +/- 0.21 0.006% * 0.6315% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.21 +/- 1.46 0.002% * 0.6676% (0.73 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.567, residual support = 1.12: HN LYS+ 102 - HN LYS+ 99 2.77 +/- 0.71 97.351% * 93.2576% (0.95 0.57 1.13) = 99.980% kept HN ASP- 105 - HN LYS+ 99 6.02 +/- 0.12 2.080% * 0.6086% (0.18 0.02 0.02) = 0.014% HN THR 39 - HN LYS+ 99 8.28 +/- 0.29 0.254% * 1.3042% (0.38 0.02 0.02) = 0.004% HN GLU- 36 - HN LYS+ 99 10.88 +/- 0.39 0.048% * 2.7826% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.23 +/- 0.12 0.153% * 0.1828% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 12.92 +/- 0.37 0.019% * 1.4286% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.24 +/- 0.25 0.047% * 0.0857% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 11.69 +/- 0.36 0.039% * 0.0939% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 14.98 +/- 1.49 0.005% * 0.2160% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 17.04 +/- 0.38 0.004% * 0.0400% (0.01 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 3 structures by 0.04 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.96, residual support = 15.8: O HA LEU 98 - HN LYS+ 99 2.33 +/- 0.04 99.998% * 99.9668% (0.99 3.96 15.76) = 100.000% kept HA LEU 98 - HN GLN 30 13.79 +/- 0.43 0.002% * 0.0332% (0.07 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 525 (4.37, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.801, support = 5.03, residual support = 171.5: O HA LYS+ 99 - HN LYS+ 99 2.88 +/- 0.01 99.526% * 98.1585% (0.80 5.03 171.55) = 99.999% kept HA ASN 35 - HN LYS+ 99 7.37 +/- 0.40 0.375% * 0.3151% (0.65 0.02 0.02) = 0.001% HA TRP 87 - HN LYS+ 99 12.20 +/- 0.29 0.017% * 0.0751% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.03 +/- 0.15 0.056% * 0.0207% (0.04 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 12.39 +/- 0.54 0.016% * 0.0256% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 19.36 +/- 0.32 0.001% * 0.2954% (0.61 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 19.05 +/- 0.59 0.001% * 0.2371% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 22.18 +/- 0.29 0.000% * 0.4859% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 21.51 +/- 0.21 0.001% * 0.2954% (0.61 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 15.03 +/- 0.31 0.005% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 22.58 +/- 0.40 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 23.47 +/- 0.33 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.66 +/- 0.34 0.000% * 0.0319% (0.07 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 26.71 +/- 0.57 0.000% * 0.0156% (0.03 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 3.01 +/- 0.49 98.139% * 99.9250% (1.00 3.61 14.89) = 99.999% kept HN LEU 40 - HN GLU- 100 6.21 +/- 0.37 1.861% * 0.0750% (0.14 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.74, residual support = 39.6: O HA LYS+ 99 - HN GLU- 100 2.19 +/- 0.02 94.528% * 98.8091% (0.99 6.74 39.56) = 99.987% kept HA ASN 35 - HN GLU- 100 3.81 +/- 0.41 4.287% * 0.2732% (0.92 0.02 0.02) = 0.013% HA LEU 40 - HN GLU- 100 4.64 +/- 0.36 1.185% * 0.0586% (0.20 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 20.38 +/- 0.61 0.000% * 0.2370% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 23.87 +/- 0.26 0.000% * 0.2654% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 21.26 +/- 0.36 0.000% * 0.0913% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 25.53 +/- 0.29 0.000% * 0.2654% (0.90 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.13, residual support = 12.5: HN LYS+ 102 - HN GLY 101 2.67 +/- 0.61 99.556% * 98.8252% (0.95 3.13 12.54) = 99.999% kept HN GLU- 36 - HN GLY 101 8.68 +/- 0.82 0.106% * 0.5338% (0.80 0.02 0.02) = 0.001% HN THR 39 - HN GLY 101 7.65 +/- 0.82 0.216% * 0.2502% (0.38 0.02 0.02) = 0.001% HN ASP- 105 - HN GLY 101 9.10 +/- 0.25 0.111% * 0.1167% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 13.19 +/- 0.58 0.011% * 0.2741% (0.41 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.33, 7.76, 120.90 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 0.567, residual support = 1.13: HN LYS+ 99 - HN LYS+ 102 2.77 +/- 0.71 99.919% * 92.1075% (0.98 0.57 1.13) = 99.999% kept HE1 HIS 122 - HN LYS+ 102 15.58 +/- 3.58 0.010% * 3.1333% (0.95 0.02 0.02) = 0.000% HN ASN 35 - HN LYS+ 102 9.73 +/- 1.45 0.061% * 0.5111% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 14.98 +/- 1.49 0.005% * 0.8259% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 16.85 +/- 0.79 0.003% * 0.6555% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 23.33 +/- 1.80 0.001% * 2.7667% (0.84 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 1 structures by 0.01 A, kept. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.13, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.67 +/- 0.61 99.938% * 99.9135% (1.00 3.13 12.54) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.60 +/- 0.76 0.062% * 0.0865% (0.14 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 3.01 +/- 0.49 100.000% *100.0000% (0.80 3.61 14.89) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 1.43, residual support = 1.42: HA LYS+ 99 - HN GLY 101 3.76 +/- 0.63 82.564% * 94.6250% (0.99 1.43 1.43) = 99.764% kept HA ASN 35 - HN GLY 101 5.10 +/- 0.81 14.293% * 1.2330% (0.92 0.02 0.02) = 0.225% HA LEU 40 - HN GLY 101 6.61 +/- 0.67 3.135% * 0.2643% (0.20 0.02 0.02) = 0.011% HA LEU 123 - HN GLY 101 21.84 +/- 0.63 0.003% * 1.0696% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 24.12 +/- 0.62 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 25.27 +/- 0.34 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 22.11 +/- 0.67 0.003% * 0.4123% (0.31 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 15.4: O HA1 GLY 101 - HN GLY 101 2.45 +/- 0.18 99.913% * 96.7496% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.25 +/- 1.00 0.074% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 11.30 +/- 0.95 0.011% * 0.5666% (0.84 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 16.76 +/- 1.08 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 19.21 +/- 0.34 0.000% * 0.5884% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.86 +/- 0.40 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 22.04 +/- 0.85 0.000% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 29.65 +/- 0.68 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 6.74, residual support = 38.7: HN LEU 104 - HN ILE 103 4.46 +/- 0.06 99.962% * 99.4056% (0.49 6.74 38.68) = 100.000% kept HN PHE 72 - HN ILE 103 16.58 +/- 0.25 0.038% * 0.5944% (0.98 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.5: O HA LYS+ 102 - HN ILE 103 2.25 +/- 0.08 99.999% * 99.2663% (0.97 5.98 22.53) = 100.000% kept HA1 GLY 109 - HN ILE 103 17.86 +/- 0.39 0.000% * 0.1174% (0.34 0.02 0.02) = 0.000% HA CYS 21 - HN ILE 103 20.56 +/- 0.40 0.000% * 0.2364% (0.69 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 20.78 +/- 0.26 0.000% * 0.1062% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 25.26 +/- 0.39 0.000% * 0.1062% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.57 +/- 0.36 0.000% * 0.1675% (0.49 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.02, residual support = 138.2: O HA ILE 103 - HN ILE 103 2.78 +/- 0.06 99.973% * 98.0092% (0.98 7.02 138.23) = 100.000% kept HA THR 39 - HN ILE 103 13.00 +/- 0.51 0.010% * 0.2378% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.57 +/- 0.36 0.005% * 0.2469% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 16.10 +/- 0.52 0.003% * 0.2628% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 13.50 +/- 0.49 0.008% * 0.0563% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.55 +/- 0.46 0.001% * 0.2628% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 22.88 +/- 0.45 0.000% * 0.2553% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.44 +/- 0.30 0.000% * 0.1170% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.43 +/- 0.37 0.000% * 0.2067% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 31.68 +/- 2.43 0.000% * 0.2378% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 25.74 +/- 1.07 0.000% * 0.0439% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 30.33 +/- 1.78 0.000% * 0.0634% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.21, residual support = 33.0: T HN ASP- 105 - HN LEU 104 2.39 +/- 0.16 99.998% * 99.9450% (1.00 7.21 33.02) = 100.000% kept HN ALA 88 - HN LEU 104 14.51 +/- 0.32 0.002% * 0.0550% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.84, residual support = 6.33: HA LEU 98 - HN LEU 104 2.22 +/- 0.22 100.000% *100.0000% (0.80 2.84 6.33) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.97, residual support = 38.7: O HA ILE 103 - HN LEU 104 2.19 +/- 0.01 99.986% * 97.9167% (0.95 6.97 38.68) = 100.000% kept HA THR 39 - HN LEU 104 10.39 +/- 0.34 0.009% * 0.1564% (0.53 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 104 12.10 +/- 0.31 0.004% * 0.2972% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 17.40 +/- 0.33 0.000% * 0.2946% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 15.76 +/- 0.35 0.001% * 0.1333% (0.45 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.03 +/- 0.34 0.000% * 0.2946% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.27 +/- 0.25 0.000% * 0.0521% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 22.71 +/- 0.44 0.000% * 0.1803% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 22.76 +/- 0.96 0.000% * 0.1115% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 28.97 +/- 2.16 0.000% * 0.2966% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 27.51 +/- 1.65 0.000% * 0.1447% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 26.56 +/- 0.29 0.000% * 0.1222% (0.41 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.76, residual support = 60.6: T HN PHE 97 - HN ASP- 105 3.15 +/- 0.18 99.960% * 99.0084% (0.73 4.76 60.56) = 100.000% kept HN LEU 115 - HN ASP- 105 12.41 +/- 0.22 0.028% * 0.4161% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 14.32 +/- 0.28 0.012% * 0.1593% (0.28 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 28.44 +/- 1.67 0.000% * 0.4161% (0.73 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.21, residual support = 33.0: T HN LEU 104 - HN ASP- 105 2.39 +/- 0.16 99.997% * 99.9507% (0.87 7.21 33.02) = 100.000% kept HN PHE 72 - HN ASP- 105 13.70 +/- 0.19 0.003% * 0.0493% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.18, residual support = 131.0: O HA LYS+ 106 - HN LYS+ 106 2.89 +/- 0.02 100.000% *100.0000% (0.95 5.18 131.03) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.51, residual support = 20.7: O HA ASP- 105 - HN LYS+ 106 2.48 +/- 0.01 99.999% * 98.2668% (0.92 3.51 20.74) = 100.000% kept HA LEU 80 - HN LYS+ 106 20.80 +/- 0.64 0.000% * 0.5735% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.07 +/- 0.60 0.000% * 0.6049% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.17 +/- 0.47 0.000% * 0.3677% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.11 +/- 0.35 0.000% * 0.1871% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.4, residual support = 40.0: O HA ASP- 105 - HN ASP- 105 2.85 +/- 0.02 99.998% * 98.6119% (0.92 4.40 40.01) = 100.000% kept HA LEU 80 - HN ASP- 105 19.90 +/- 0.78 0.001% * 0.4593% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 23.28 +/- 0.58 0.000% * 0.4845% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 21.64 +/- 0.42 0.001% * 0.2945% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 22.66 +/- 0.29 0.000% * 0.1499% (0.31 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.479, support = 4.74, residual support = 20.9: O HA LEU 104 - HN ASP- 105 3.56 +/- 0.02 51.912% * 51.4733% (0.34 6.24 33.02) = 55.037% kept HA ILE 103 - HN ASP- 105 3.61 +/- 0.13 47.973% * 45.5049% (0.65 2.91 6.04) = 44.963% kept HA ASP- 44 - HN ASP- 105 10.92 +/- 0.28 0.063% * 0.4039% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.01 +/- 0.27 0.036% * 0.1077% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 15.82 +/- 0.31 0.007% * 0.3872% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 16.88 +/- 0.37 0.005% * 0.3696% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 18.98 +/- 0.34 0.002% * 0.3696% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 23.42 +/- 0.85 0.001% * 0.3512% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 22.41 +/- 0.38 0.001% * 0.1345% (0.28 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.43 +/- 1.50 0.000% * 0.4039% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.02 +/- 1.92 0.000% * 0.4195% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.85 +/- 0.29 0.000% * 0.0746% (0.15 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 2.49: QD PHE 97 - HN VAL 107 4.42 +/- 0.04 98.022% * 98.5222% (0.87 1.50 2.49) = 99.975% kept HZ3 TRP 87 - HN VAL 107 8.58 +/- 0.54 1.967% * 1.2126% (0.80 0.02 0.02) = 0.025% HE3 TRP 49 - HN VAL 107 20.19 +/- 0.46 0.011% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.26, residual support = 19.9: O HA LYS+ 106 - HN VAL 107 2.21 +/- 0.01 100.000% *100.0000% (0.98 4.26 19.86) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 53.5: O HA VAL 107 - HN VAL 107 2.94 +/- 0.01 99.793% * 98.5974% (0.95 3.66 53.49) = 100.000% kept HA ALA 110 - HN VAL 107 8.41 +/- 0.26 0.185% * 0.0999% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 12.85 +/- 0.64 0.015% * 0.5689% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.70 +/- 0.37 0.003% * 0.5394% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 15.78 +/- 0.37 0.004% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 550 (7.14, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.86, residual support = 60.6: QD PHE 97 - HN ASP- 105 3.98 +/- 0.09 97.392% * 99.6175% (0.87 5.86 60.56) = 99.992% kept HZ3 TRP 87 - HN ASP- 105 7.34 +/- 0.38 2.606% * 0.3139% (0.80 0.02 0.02) = 0.008% HE3 TRP 49 - HN ASP- 105 26.33 +/- 0.38 0.001% * 0.0686% (0.18 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 0.0194, residual support = 0.0194: HA THR 94 - HN GLY 109 3.63 +/- 0.33 97.593% * 19.2756% (0.26 0.02 0.02) = 96.801% kept HA MET 92 - HN GLY 109 6.95 +/- 0.29 2.367% * 25.3346% (0.34 0.02 0.02) = 3.085% HA LYS+ 74 - HN GLY 109 13.49 +/- 0.25 0.040% * 55.3898% (0.74 0.02 0.02) = 0.114% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.552, support = 2.17, residual support = 8.47: O HA1 GLY 109 - HN GLY 109 2.26 +/- 0.01 45.888% * 57.4445% (0.73 1.76 9.37) = 54.771% kept O HA VAL 108 - HN GLY 109 2.20 +/- 0.02 54.108% * 40.2303% (0.34 2.66 7.39) = 45.229% kept HA CYS 50 - HN GLY 109 12.66 +/- 0.37 0.002% * 0.6622% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.91 +/- 0.35 0.002% * 0.3825% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 16.77 +/- 0.41 0.000% * 0.5860% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.68 +/- 0.32 0.000% * 0.4641% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 17.94 +/- 0.26 0.000% * 0.2304% (0.26 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.11: HN LYS+ 111 - HN ALA 110 3.76 +/- 0.19 97.267% * 97.3114% (0.90 3.04 9.11) = 99.980% kept HN ILE 56 - HN ALA 110 6.89 +/- 0.16 2.683% * 0.6989% (0.98 0.02 6.75) = 0.020% HN LEU 63 - HN ALA 110 15.22 +/- 0.21 0.023% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.89 +/- 0.47 0.018% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 18.66 +/- 0.51 0.007% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 25.72 +/- 0.87 0.001% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 30.47 +/- 1.40 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.07, residual support = 6.47: O HA1 GLY 109 - HN ALA 110 2.59 +/- 0.14 99.489% * 95.5707% (0.69 2.07 6.47) = 99.994% kept HA VAL 108 - HN ALA 110 6.40 +/- 0.04 0.456% * 1.0777% (0.80 0.02 0.02) = 0.005% HA CYS 50 - HN ALA 110 10.02 +/- 0.38 0.033% * 0.9773% (0.73 0.02 0.02) = 0.000% HA ALA 47 - HN ALA 110 11.03 +/- 0.50 0.018% * 1.2070% (0.90 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 14.23 +/- 0.47 0.004% * 0.7081% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 20.78 +/- 0.41 0.000% * 0.4591% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 9.58: O HA ALA 110 - HN ALA 110 2.86 +/- 0.03 99.161% * 88.1192% (0.18 2.74 9.58) = 99.977% kept HA ALA 91 - HN ALA 110 8.16 +/- 0.95 0.282% * 3.6692% (1.00 0.02 0.02) = 0.012% HA PRO 52 - HN ALA 110 7.14 +/- 0.30 0.425% * 1.2544% (0.34 0.02 0.02) = 0.006% HA VAL 107 - HN ALA 110 8.64 +/- 0.09 0.131% * 3.4786% (0.95 0.02 0.02) = 0.005% HA TRP 27 - HN ALA 110 21.05 +/- 0.40 0.001% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.34, residual support = 25.2: T HN LYS+ 112 - HN LYS+ 111 4.30 +/- 0.04 99.776% * 99.3188% (0.99 5.34 25.17) = 100.000% kept HN THR 46 - HN LYS+ 111 12.46 +/- 0.34 0.170% * 0.0743% (0.20 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.52 +/- 0.33 0.022% * 0.2125% (0.57 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 16.44 +/- 0.38 0.032% * 0.0579% (0.15 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 37.54 +/- 2.07 0.000% * 0.3366% (0.90 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 1 structures by 0.02 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.11: T HN ALA 110 - HN LYS+ 111 3.76 +/- 0.19 99.642% * 99.3808% (1.00 3.04 9.11) = 99.998% kept HN PHE 45 - HN LYS+ 111 9.73 +/- 0.32 0.358% * 0.6192% (0.95 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.25 +/- 0.32 56.715% * 58.2608% (1.00 0.02 0.02) = 78.845% kept HE22 GLN 116 - HN LYS+ 111 11.45 +/- 0.66 30.054% * 19.8732% (0.34 0.02 0.02) = 14.252% kept HD2 HIS 122 - HN LYS+ 111 13.05 +/- 0.31 13.231% * 21.8659% (0.38 0.02 0.02) = 6.903% kept Distance limit 4.67 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.11: O HA ALA 110 - HN LYS+ 111 2.52 +/- 0.10 99.437% * 95.7626% (0.45 3.04 9.11) = 99.992% kept HA VAL 107 - HN LYS+ 111 6.09 +/- 0.22 0.509% * 1.3548% (0.97 0.02 0.23) = 0.007% HA ALA 91 - HN LYS+ 111 11.36 +/- 0.96 0.015% * 1.2178% (0.87 0.02 0.02) = 0.000% HA PHE 55 - HN LYS+ 111 9.56 +/- 0.34 0.034% * 0.2778% (0.20 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 13.55 +/- 0.77 0.004% * 0.4789% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.57 +/- 0.40 0.000% * 0.9082% (0.65 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.09, residual support = 25.2: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.00 99.988% * 99.4592% (0.53 7.09 25.17) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.97 +/- 0.29 0.011% * 0.3018% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 16.82 +/- 0.34 0.000% * 0.2390% (0.45 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 4.35, residual support = 21.7: T HN GLU- 114 - HN ASP- 113 2.80 +/- 0.07 94.542% * 98.7717% (0.81 4.35 21.67) = 99.975% kept HN GLN 116 - HN ASP- 113 4.54 +/- 0.07 5.188% * 0.4301% (0.76 0.02 1.50) = 0.024% HN THR 118 - HN ASP- 113 7.49 +/- 0.13 0.257% * 0.3102% (0.55 0.02 0.02) = 0.001% HN PHE 60 - HN ASP- 113 12.40 +/- 0.21 0.013% * 0.1971% (0.35 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 23.18 +/- 0.29 0.000% * 0.2909% (0.52 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.35, residual support = 21.7: T HN ASP- 113 - HN GLU- 114 2.80 +/- 0.07 100.000% *100.0000% (1.00 4.35 21.67) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.88, residual support = 40.4: O HA GLU- 114 - HN GLU- 114 2.84 +/- 0.01 96.916% * 97.9974% (0.97 3.88 40.37) = 99.991% kept HA LEU 115 - HN GLU- 114 5.05 +/- 0.07 3.075% * 0.2757% (0.53 0.02 17.35) = 0.009% HA CYS 53 - HN GLU- 114 13.48 +/- 0.28 0.008% * 0.1617% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 23.03 +/- 0.80 0.000% * 0.4545% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.27 +/- 0.25 0.000% * 0.3599% (0.69 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.14 +/- 0.35 0.000% * 0.4957% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 26.39 +/- 0.53 0.000% * 0.2551% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.08, residual support = 5.67: HA LYS+ 111 - HN ASP- 113 3.43 +/- 0.05 99.803% * 99.1599% (0.74 2.08 5.67) = 99.999% kept HA VAL 108 - HN ASP- 113 10.19 +/- 0.34 0.149% * 0.2736% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 12.45 +/- 0.38 0.045% * 0.3743% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 18.91 +/- 0.35 0.004% * 0.1922% (0.15 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.19, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.73 +/- 0.02 99.918% * 97.9693% (0.85 3.19 13.58) = 100.000% kept HA ILE 56 - HN ASP- 113 9.39 +/- 0.14 0.060% * 0.3730% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 11.35 +/- 0.24 0.019% * 0.3730% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.30 +/- 0.22 0.002% * 0.2994% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 23.24 +/- 0.24 0.000% * 0.4925% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 20.02 +/- 0.43 0.001% * 0.0949% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.37 +/- 0.39 0.000% * 0.3979% (0.55 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 566 (8.18, 8.40, 122.87 ppm): 6 chemical-shift based assignments, quality = 0.814, support = 6.38, residual support = 55.0: HN GLU- 114 - HN LEU 115 2.48 +/- 0.08 68.918% * 30.8186% (0.65 5.22 17.35) = 51.525% kept T HN GLN 116 - HN LEU 115 2.87 +/- 0.04 29.043% * 68.7905% (0.99 7.61 95.03) = 48.466% kept HN THR 118 - HN LEU 115 4.48 +/- 0.09 2.018% * 0.1726% (0.95 0.02 0.02) = 0.008% HN PHE 60 - HN LEU 115 9.63 +/- 0.26 0.021% * 0.1394% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 19.19 +/- 0.34 0.000% * 0.0507% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.67 +/- 0.50 0.000% * 0.0282% (0.15 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.61, residual support = 95.0: T HN LEU 115 - HN GLN 116 2.87 +/- 0.04 99.990% * 99.6377% (0.98 7.61 95.03) = 100.000% kept HN PHE 97 - HN GLN 116 13.27 +/- 0.22 0.010% * 0.2620% (0.98 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 33.45 +/- 1.23 0.000% * 0.1003% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.68, residual support = 29.1: T HN SER 117 - HN GLN 116 2.81 +/- 0.04 99.999% * 99.6369% (0.97 5.68 29.13) = 100.000% kept HN GLY 16 - HN GLN 116 21.73 +/- 0.61 0.000% * 0.2912% (0.80 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 26.73 +/- 0.27 0.000% * 0.0720% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 4.53, residual support = 19.0: T HN GLN 116 - HN SER 117 2.81 +/- 0.04 39.929% * 66.8468% (0.99 5.68 29.13) = 58.444% kept T HN THR 118 - HN SER 117 2.64 +/- 0.06 58.002% * 32.7153% (0.95 2.91 4.76) = 41.549% kept HN GLU- 114 - HN SER 117 4.60 +/- 0.07 2.062% * 0.1537% (0.65 0.02 0.79) = 0.007% T HN PHE 60 - HN SER 117 11.69 +/- 0.21 0.008% * 0.1815% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 20.00 +/- 0.27 0.000% * 0.0660% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.69 +/- 0.53 0.000% * 0.0366% (0.15 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.91, residual support = 111.9: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.996% * 98.0818% (0.95 1.91 111.95) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.80 +/- 0.97 0.004% * 1.0463% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.54 +/- 1.07 0.000% * 0.5704% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 23.63 +/- 2.03 0.000% * 0.3015% (0.28 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 1.91, residual support = 111.9: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.978% * 97.4230% (0.90 1.91 111.95) = 100.000% kept HN ALA 120 - HE22 GLN 116 7.64 +/- 0.70 0.017% * 1.1134% (0.98 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 9.91 +/- 1.56 0.004% * 0.9488% (0.84 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 13.76 +/- 0.93 0.000% * 0.1989% (0.18 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 25.64 +/- 2.62 0.000% * 0.3158% (0.28 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.75, residual support = 1.5: HA ASP- 113 - HN GLN 116 4.13 +/- 0.11 96.311% * 91.8913% (1.00 0.75 1.50) = 99.938% kept HA PHE 59 - HN GLN 116 7.81 +/- 0.26 2.182% * 1.4896% (0.61 0.02 0.02) = 0.037% HA ILE 56 - HN GLN 116 8.39 +/- 0.10 1.385% * 1.4896% (0.61 0.02 0.02) = 0.023% HA LEU 123 - HN GLN 116 12.90 +/- 0.22 0.106% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 20.45 +/- 0.20 0.007% * 1.9665% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 19.97 +/- 0.31 0.008% * 0.3789% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.73 +/- 0.30 0.002% * 1.5887% (0.65 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.99, residual support = 111.9: O HA GLN 116 - HN GLN 116 2.74 +/- 0.01 99.997% * 98.6397% (1.00 6.99 111.95) = 100.000% kept HA VAL 70 - HN GLN 116 19.45 +/- 0.24 0.001% * 0.2822% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 18.43 +/- 0.30 0.001% * 0.1938% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 20.60 +/- 0.61 0.001% * 0.0558% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.96 +/- 0.19 0.000% * 0.0704% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.71 +/- 0.24 0.000% * 0.2448% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 26.53 +/- 0.63 0.000% * 0.1373% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.35 +/- 0.44 0.000% * 0.1711% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.70 +/- 0.34 0.000% * 0.2049% (0.73 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 574 (4.13, 8.40, 122.87 ppm): 9 chemical-shift based assignments, quality = 0.969, support = 7.32, residual support = 211.3: O HA LEU 115 - HN LEU 115 2.76 +/- 0.01 83.266% * 68.3845% (1.00 7.51 228.81) = 91.700% kept O HA GLU- 114 - HN LEU 115 3.61 +/- 0.01 16.728% * 30.8121% (0.65 5.22 17.35) = 8.300% kept HA ARG+ 54 - HN LEU 115 14.52 +/- 0.27 0.004% * 0.1180% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.78 +/- 0.38 0.001% * 0.0960% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.98 +/- 0.83 0.000% * 0.1461% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.42 +/- 0.25 0.000% * 0.1726% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 24.86 +/- 0.55 0.000% * 0.1824% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 21.34 +/- 0.38 0.000% * 0.0319% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.30 +/- 0.35 0.000% * 0.0563% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.5, residual support = 16.1: O HA SER 117 - HN SER 117 2.76 +/- 0.02 99.995% * 96.8178% (0.38 3.50 16.12) = 100.000% kept HA ASP- 62 - HN SER 117 14.51 +/- 0.31 0.005% * 1.3946% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 28.81 +/- 0.43 0.000% * 1.1266% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 27.99 +/- 0.40 0.000% * 0.6609% (0.45 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.92, residual support = 49.3: T HN ILE 119 - HN ALA 120 2.77 +/- 0.06 99.999% * 99.1003% (0.83 5.92 49.29) = 100.000% kept HN ILE 89 - HN ALA 120 22.50 +/- 0.37 0.000% * 0.3723% (0.92 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 24.98 +/- 0.34 0.000% * 0.3601% (0.89 0.02 0.02) = 0.000% T HN CYS 21 - HN ALA 120 23.73 +/- 0.38 0.000% * 0.1673% (0.41 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 6.72, residual support = 49.2: HN HIS 122 - HN LYS+ 121 2.71 +/- 0.05 99.103% * 99.4529% (0.80 6.72 49.15) = 99.999% kept QE PHE 59 - HN LYS+ 121 5.98 +/- 0.17 0.887% * 0.0739% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 12.61 +/- 0.16 0.010% * 0.1796% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 19.08 +/- 0.65 0.001% * 0.2936% (0.79 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 5.3, residual support = 30.6: HN LEU 123 - HN HIS 122 2.29 +/- 0.19 99.830% * 99.5353% (0.26 5.30 30.55) = 100.000% kept HN ALA 124 - HN HIS 122 6.71 +/- 0.12 0.170% * 0.1289% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 20.21 +/- 1.23 0.000% * 0.1763% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 24.72 +/- 0.43 0.000% * 0.1595% (0.11 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.3, residual support = 30.6: HN HIS 122 - HN LEU 123 2.29 +/- 0.19 99.923% * 99.0425% (0.87 5.30 30.55) = 100.000% kept QE PHE 59 - HN LEU 123 7.71 +/- 0.35 0.074% * 0.2265% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.69 +/- 0.31 0.002% * 0.3861% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 21.17 +/- 0.71 0.000% * 0.3448% (0.80 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.55, residual support = 14.9: O HA LEU 123 - HN ALA 124 2.29 +/- 0.03 99.998% * 97.8951% (1.00 4.55 14.87) = 100.000% kept HA ASP- 113 - HN ALA 124 17.51 +/- 0.28 0.001% * 0.2442% (0.57 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 17.35 +/- 0.79 0.001% * 0.2100% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 19.60 +/- 0.28 0.000% * 0.4276% (0.99 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 124 19.72 +/- 0.70 0.000% * 0.3869% (0.90 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 17.58 +/- 0.48 0.000% * 0.1471% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 24.60 +/- 0.73 0.000% * 0.4228% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 21.11 +/- 0.82 0.000% * 0.1331% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 25.17 +/- 1.40 0.000% * 0.1331% (0.31 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.11, 7.45, 128.80 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 1.9, residual support = 9.5: O HA ALA 124 - HN ALA 124 2.83 +/- 0.16 99.994% * 96.0673% (1.00 1.90 9.50) = 100.000% kept HA LEU 115 - HN ALA 124 14.86 +/- 0.25 0.005% * 0.4554% (0.45 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 25.12 +/- 0.41 0.000% * 0.9803% (0.97 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 22.47 +/- 0.60 0.000% * 0.3135% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 26.87 +/- 0.85 0.000% * 0.6977% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 24.69 +/- 0.65 0.000% * 0.1779% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 29.77 +/- 0.73 0.000% * 0.4944% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 33.42 +/- 0.46 0.000% * 0.8134% (0.80 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 582 (4.88, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 30.6: O HA HIS 122 - HN LEU 123 3.38 +/- 0.11 99.989% * 99.3936% (1.00 4.26 30.55) = 100.000% kept HA VAL 41 - HN LEU 123 16.23 +/- 0.50 0.008% * 0.3737% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 21.44 +/- 0.36 0.002% * 0.1164% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 24.09 +/- 0.27 0.001% * 0.1164% (0.25 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.95, residual support = 194.0: O HA LEU 123 - HN LEU 123 2.85 +/- 0.06 99.975% * 98.3816% (1.00 5.95 193.98) = 100.000% kept HA ASP- 113 - HN LEU 123 13.78 +/- 0.27 0.008% * 0.1878% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 16.21 +/- 0.23 0.003% * 0.3287% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 14.72 +/- 0.65 0.006% * 0.1614% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN LEU 123 16.94 +/- 0.58 0.002% * 0.2975% (0.90 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 15.28 +/- 0.37 0.004% * 0.1131% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 22.22 +/- 0.58 0.000% * 0.3251% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 20.08 +/- 0.75 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 25.14 +/- 1.11 0.000% * 0.1024% (0.31 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 6.34, residual support = 67.0: HD2 HIS 122 - HN HIS 122 2.55 +/- 0.19 99.978% * 97.0683% (0.11 6.34 67.03) = 100.000% kept HE22 GLN 116 - HN HIS 122 10.85 +/- 0.84 0.022% * 0.3386% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 21.43 +/- 0.96 0.000% * 0.9731% (0.35 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 26.86 +/- 2.30 0.000% * 0.7587% (0.27 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 29.49 +/- 0.96 0.000% * 0.8612% (0.31 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.03, residual support = 67.0: O HA HIS 122 - HN HIS 122 2.90 +/- 0.02 99.992% * 99.2605% (0.30 5.03 67.03) = 100.000% kept HA VAL 41 - HN HIS 122 14.37 +/- 0.58 0.007% * 0.4718% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 19.28 +/- 0.50 0.001% * 0.2677% (0.20 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.541, support = 5.64, residual support = 246.9: O HA LYS+ 121 - HN LYS+ 121 2.77 +/- 0.01 80.641% * 48.5888% (0.49 6.05 304.46) = 80.939% kept O HA ALA 120 - HN LYS+ 121 3.54 +/- 0.02 18.492% * 49.8977% (0.77 3.91 2.52) = 19.060% kept QB SER 117 - HN LYS+ 121 5.92 +/- 0.18 0.861% * 0.0736% (0.22 0.02 0.02) = 0.001% HA LYS+ 65 - HN LYS+ 121 14.98 +/- 0.46 0.003% * 0.2374% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 17.05 +/- 0.32 0.001% * 0.1818% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 19.00 +/- 0.76 0.001% * 0.2504% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 24.57 +/- 0.46 0.000% * 0.2504% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 25.60 +/- 0.34 0.000% * 0.2119% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 22.83 +/- 0.52 0.000% * 0.0817% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 25.12 +/- 0.16 0.000% * 0.1392% (0.42 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 23.19 +/- 0.50 0.000% * 0.0408% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 25.59 +/- 0.40 0.000% * 0.0463% (0.14 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.739, support = 3.59, residual support = 12.3: O HA ALA 120 - HN ALA 120 2.76 +/- 0.04 95.896% * 95.8885% (0.74 3.59 12.35) = 99.992% kept HA LYS+ 121 - HN ALA 120 5.20 +/- 0.10 2.177% * 0.2506% (0.35 0.02 2.52) = 0.006% QB SER 117 - HN ALA 120 5.30 +/- 0.08 1.920% * 0.0904% (0.12 0.02 5.10) = 0.002% HA LYS+ 65 - HN ALA 120 15.17 +/- 0.40 0.004% * 0.6663% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 19.72 +/- 0.65 0.001% * 0.6663% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.26 +/- 0.23 0.002% * 0.2994% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 21.82 +/- 0.50 0.000% * 0.3513% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 25.26 +/- 0.46 0.000% * 0.6663% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 25.18 +/- 0.23 0.000% * 0.3780% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 23.80 +/- 0.19 0.000% * 0.2061% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 23.95 +/- 0.48 0.000% * 0.2061% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 27.60 +/- 0.37 0.000% * 0.2278% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 26.35 +/- 0.24 0.000% * 0.1030% (0.14 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 14.9: HB2 LEU 123 - HN ALA 124 4.13 +/- 0.10 99.147% * 96.5536% (0.76 4.64 14.87) = 99.996% kept HB2 LYS+ 121 - HN ALA 124 9.39 +/- 0.33 0.732% * 0.3955% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 13.43 +/- 0.83 0.094% * 0.4162% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 20.80 +/- 0.89 0.006% * 0.5152% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 21.00 +/- 1.33 0.006% * 0.5152% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 22.31 +/- 0.68 0.004% * 0.2651% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 24.91 +/- 0.39 0.002% * 0.4361% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 23.47 +/- 0.64 0.003% * 0.1358% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 23.51 +/- 0.67 0.003% * 0.1078% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 26.76 +/- 0.54 0.001% * 0.2044% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 31.31 +/- 0.51 0.001% * 0.4549% (0.84 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.9, residual support = 9.5: O QB ALA 124 - HN ALA 124 2.24 +/- 0.23 99.994% * 87.6955% (0.65 1.90 9.50) = 100.000% kept HB2 LEU 63 - HN ALA 124 13.33 +/- 0.61 0.003% * 0.5368% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.14 +/- 1.22 0.001% * 0.8097% (0.57 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 16.49 +/- 0.60 0.001% * 0.8097% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.34 +/- 0.44 0.000% * 1.0930% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 20.12 +/- 0.58 0.000% * 1.2406% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 20.84 +/- 0.59 0.000% * 1.0930% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 19.54 +/- 0.54 0.000% * 0.6961% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 22.77 +/- 0.32 0.000% * 1.2826% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 23.16 +/- 1.61 0.000% * 0.9824% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 24.07 +/- 0.52 0.000% * 0.9252% (0.65 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 25.49 +/- 0.32 0.000% * 1.2406% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 25.36 +/- 1.51 0.000% * 0.6961% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 23.40 +/- 1.70 0.000% * 0.2505% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 28.16 +/- 0.57 0.000% * 0.2505% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 31.18 +/- 1.08 0.000% * 0.3976% (0.28 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.05, residual support = 25.7: HA ALA 120 - HN LEU 123 2.85 +/- 0.21 83.841% * 70.3088% (0.99 4.21 27.51) = 92.946% kept HA LYS+ 121 - HN LEU 123 3.88 +/- 0.23 16.067% * 27.8424% (0.84 1.98 2.33) = 7.053% kept QB SER 117 - HN LEU 123 9.07 +/- 0.12 0.081% * 0.1641% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.34 +/- 0.42 0.008% * 0.2316% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 17.38 +/- 0.75 0.002% * 0.2577% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 19.93 +/- 0.31 0.001% * 0.3024% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 27.31 +/- 0.30 0.000% * 0.3254% (0.97 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 27.07 +/- 0.44 0.000% * 0.2577% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 27.06 +/- 0.24 0.000% * 0.2577% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 25.04 +/- 0.59 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.74, residual support = 30.5: HB3 HIS 122 - HN LEU 123 3.69 +/- 0.57 94.237% * 99.2966% (0.99 4.74 30.55) = 99.980% kept QE LYS+ 121 - HN LEU 123 7.01 +/- 0.94 5.760% * 0.3230% (0.76 0.02 2.33) = 0.020% HG2 GLN 30 - HN LEU 123 24.93 +/- 0.47 0.001% * 0.1175% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.94 +/- 0.52 0.000% * 0.2057% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 29.19 +/- 0.63 0.001% * 0.0572% (0.14 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.764, support = 5.52, residual support = 194.0: HG LEU 123 - HN LEU 123 3.54 +/- 0.12 97.086% * 96.6341% (0.76 5.52 193.98) = 99.997% kept QB LYS+ 66 - HN LEU 123 6.55 +/- 0.43 2.722% * 0.0907% (0.20 0.02 0.02) = 0.003% HB3 ASP- 105 - HN LEU 123 11.25 +/- 0.40 0.100% * 0.3504% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 123 12.95 +/- 0.85 0.046% * 0.3977% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 123 14.86 +/- 0.28 0.018% * 0.2056% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 18.36 +/- 0.47 0.005% * 0.3830% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 18.48 +/- 0.83 0.005% * 0.2232% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 17.58 +/- 0.75 0.007% * 0.1564% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 21.88 +/- 0.52 0.002% * 0.2966% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 23.48 +/- 0.54 0.001% * 0.3504% (0.76 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 17.85 +/- 0.18 0.006% * 0.0621% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 24.76 +/- 0.63 0.001% * 0.3671% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 27.88 +/- 0.98 0.000% * 0.2596% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 28.49 +/- 0.42 0.000% * 0.2232% (0.49 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 1 structures by 0.01 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 5.84, residual support = 194.0: O HB2 LEU 123 - HN LEU 123 2.31 +/- 0.25 98.495% * 97.2421% (0.76 5.84 193.98) = 99.995% kept HB2 LYS+ 121 - HN LEU 123 5.02 +/- 0.27 1.499% * 0.3165% (0.73 0.02 2.33) = 0.005% QD LYS+ 65 - HN LEU 123 13.33 +/- 0.58 0.004% * 0.3331% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 18.02 +/- 1.21 0.001% * 0.4123% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 19.54 +/- 0.70 0.000% * 0.4123% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 18.18 +/- 0.64 0.000% * 0.2121% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 21.06 +/- 0.32 0.000% * 0.3490% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 20.33 +/- 0.55 0.000% * 0.1087% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 20.21 +/- 0.60 0.000% * 0.0863% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 22.55 +/- 0.58 0.000% * 0.1636% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 27.49 +/- 0.49 0.000% * 0.3641% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 1 structures by 0.01 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 194.0: QD1 LEU 123 - HN LEU 123 2.21 +/- 0.34 97.412% * 98.8098% (0.90 6.39 193.98) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.21 +/- 0.14 2.507% * 0.0532% (0.15 0.02 193.98) = 0.001% QG1 VAL 70 - HN LEU 123 9.31 +/- 0.50 0.033% * 0.2370% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 11.78 +/- 0.53 0.008% * 0.3420% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 9.33 +/- 0.85 0.038% * 0.0532% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 16.96 +/- 0.70 0.001% * 0.3094% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 15.55 +/- 0.35 0.001% * 0.1953% (0.57 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.269, support = 5.95, residual support = 25.1: HA ALA 120 - HN HIS 122 3.73 +/- 0.27 42.460% * 58.2181% (0.33 5.52 2.61) = 51.652% kept O HA LYS+ 121 - HN HIS 122 3.54 +/- 0.05 57.120% * 40.5072% (0.20 6.42 49.15) = 48.347% kept QB SER 117 - HN HIS 122 8.18 +/- 0.14 0.377% * 0.0556% (0.09 0.02 0.02) = 0.000% HA LYS+ 65 - HN HIS 122 12.66 +/- 0.51 0.030% * 0.2059% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.59 +/- 0.85 0.006% * 0.2153% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.74 +/- 0.42 0.004% * 0.1443% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 25.06 +/- 0.52 0.000% * 0.2153% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 25.55 +/- 0.43 0.000% * 0.1705% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 23.25 +/- 0.57 0.001% * 0.0761% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 25.45 +/- 0.18 0.000% * 0.1086% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 24.54 +/- 0.54 0.001% * 0.0441% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 24.14 +/- 0.56 0.001% * 0.0391% (0.06 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.266, support = 3.33, residual support = 9.46: HA ILE 119 - HN HIS 122 3.53 +/- 0.11 91.481% * 54.0864% (0.27 3.32 10.10) = 92.840% kept HA THR 118 - HN HIS 122 5.29 +/- 0.16 8.491% * 44.9397% (0.21 3.48 1.23) = 7.160% kept HD3 PRO 58 - HN HIS 122 14.39 +/- 0.13 0.020% * 0.1184% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 18.49 +/- 0.29 0.004% * 0.1315% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 21.80 +/- 0.48 0.002% * 0.2241% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 22.84 +/- 0.51 0.001% * 0.2073% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 28.40 +/- 0.39 0.000% * 0.2926% (0.24 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.14, residual support = 67.0: O HB2 HIS 122 - HN HIS 122 3.62 +/- 0.04 97.647% * 98.4289% (0.11 5.15 67.03) = 99.994% kept HA LEU 63 - HN HIS 122 6.93 +/- 0.55 2.288% * 0.2171% (0.06 0.02 0.02) = 0.005% HA LYS+ 112 - HN HIS 122 12.28 +/- 0.12 0.065% * 0.7018% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 28.37 +/- 0.95 0.000% * 0.6522% (0.19 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 5.88, residual support = 67.0: O HB3 HIS 122 - HN HIS 122 2.61 +/- 0.14 98.949% * 99.4766% (0.33 5.88 67.03) = 99.998% kept QE LYS+ 121 - HN HIS 122 6.05 +/- 0.76 1.051% * 0.2222% (0.21 0.02 49.15) = 0.002% HB3 ASP- 78 - HN HIS 122 27.85 +/- 0.66 0.000% * 0.2370% (0.23 0.02 0.02) = 0.000% HG2 GLN 30 - HN HIS 122 23.08 +/- 0.59 0.000% * 0.0642% (0.06 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.32, support = 7.17, residual support = 47.6: HB2 LYS+ 121 - HN HIS 122 3.26 +/- 0.37 79.856% * 72.0710% (0.33 7.35 49.15) = 91.441% kept HB2 LEU 123 - HN HIS 122 4.29 +/- 0.35 20.088% * 26.8164% (0.17 5.31 30.55) = 8.559% kept QD LYS+ 65 - HN HIS 122 12.95 +/- 0.63 0.022% * 0.2001% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 16.64 +/- 1.24 0.005% * 0.1506% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 18.64 +/- 0.62 0.003% * 0.2055% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.40 +/- 0.17 0.012% * 0.0363% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.76 +/- 0.60 0.005% * 0.0517% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 18.21 +/- 0.74 0.003% * 0.0853% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 19.20 +/- 0.35 0.002% * 0.1091% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 17.67 +/- 0.44 0.003% * 0.0320% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 25.26 +/- 0.59 0.000% * 0.2055% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 20.56 +/- 0.54 0.001% * 0.0363% (0.06 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.335, support = 6.45, residual support = 49.2: HB3 LYS+ 121 - HN HIS 122 3.59 +/- 0.14 86.522% * 68.6079% (0.35 6.43 49.15) = 94.122% kept HD2 LYS+ 121 - HN HIS 122 5.40 +/- 0.84 12.182% * 30.4121% (0.15 6.79 49.15) = 5.874% kept QD LYS+ 66 - HN HIS 122 7.51 +/- 0.47 1.190% * 0.1745% (0.28 0.02 0.02) = 0.003% HG LEU 104 - HN HIS 122 12.55 +/- 0.47 0.049% * 0.2136% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 14.97 +/- 0.33 0.017% * 0.2011% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.72 +/- 1.04 0.031% * 0.0743% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 18.79 +/- 0.67 0.004% * 0.1954% (0.32 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 20.99 +/- 0.54 0.002% * 0.0606% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 21.57 +/- 1.48 0.002% * 0.0606% (0.10 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.22, residual support = 30.6: QD1 LEU 123 - HN HIS 122 2.95 +/- 0.31 98.883% * 98.4646% (0.31 6.22 30.55) = 99.997% kept HB3 LEU 63 - HN HIS 122 7.55 +/- 1.01 0.732% * 0.2362% (0.23 0.02 0.02) = 0.002% QG1 VAL 70 - HN HIS 122 8.30 +/- 0.50 0.285% * 0.3620% (0.35 0.02 0.02) = 0.001% HB3 LEU 104 - HN HIS 122 10.15 +/- 0.46 0.079% * 0.1921% (0.19 0.02 0.02) = 0.000% QG1 VAL 18 - HN HIS 122 14.05 +/- 0.48 0.011% * 0.3644% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 15.68 +/- 0.72 0.005% * 0.3168% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 15.94 +/- 0.22 0.005% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 2.37, residual support = 4.84: HA THR 118 - HN LYS+ 121 3.21 +/- 0.12 74.716% * 33.2007% (0.49 1.94 6.62) = 59.977% kept HA ILE 119 - HN LYS+ 121 3.86 +/- 0.09 25.270% * 65.5062% (0.61 3.03 2.18) = 40.023% kept HD3 PRO 58 - HN LYS+ 121 14.52 +/- 0.14 0.009% * 0.1572% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 17.11 +/- 0.34 0.003% * 0.1745% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 22.33 +/- 0.34 0.001% * 0.2975% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 22.56 +/- 0.39 0.001% * 0.2753% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 28.08 +/- 0.39 0.000% * 0.3885% (0.55 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.71, residual support = 304.4: O HB2 LYS+ 121 - HN LYS+ 121 2.70 +/- 0.45 95.891% * 98.1908% (0.76 6.71 304.46) = 99.993% kept HB2 LEU 123 - HN LYS+ 121 4.85 +/- 0.29 4.083% * 0.1505% (0.39 0.02 2.33) = 0.007% QD LYS+ 65 - HN LYS+ 121 14.90 +/- 0.65 0.005% * 0.2984% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.28 +/- 1.26 0.003% * 0.2245% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.79 +/- 0.62 0.005% * 0.0771% (0.20 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.70 +/- 0.15 0.005% * 0.0541% (0.14 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 19.75 +/- 0.56 0.001% * 0.3064% (0.79 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 18.65 +/- 0.30 0.001% * 0.1627% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 15.64 +/- 0.43 0.004% * 0.0477% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 18.86 +/- 0.58 0.001% * 0.1271% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 25.37 +/- 0.48 0.000% * 0.3064% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 19.61 +/- 0.68 0.001% * 0.0541% (0.14 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.387, support = 4.1, residual support = 120.9: QB ALA 120 - HN LYS+ 121 2.96 +/- 0.05 89.796% * 14.5262% (0.22 2.94 2.52) = 60.803% kept HD2 LYS+ 121 - HN LYS+ 121 4.61 +/- 0.64 10.003% * 84.0631% (0.64 5.90 304.46) = 39.196% kept QD LYS+ 66 - HN LYS+ 121 9.63 +/- 0.46 0.080% * 0.1463% (0.33 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 121 9.22 +/- 0.25 0.100% * 0.0989% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 12.58 +/- 0.41 0.016% * 0.1732% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.83 +/- 1.03 0.004% * 0.3087% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.88 +/- 0.57 0.001% * 0.3551% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 22.02 +/- 0.43 0.001% * 0.3285% (0.74 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.78, residual support = 304.4: HG2 LYS+ 121 - HN LYS+ 121 3.88 +/- 0.11 92.990% * 99.0555% (0.77 5.78 304.46) = 99.993% kept HG13 ILE 119 - HN LYS+ 121 6.07 +/- 0.08 6.498% * 0.0703% (0.16 0.02 2.18) = 0.005% QG2 VAL 107 - HN LYS+ 121 9.37 +/- 0.15 0.481% * 0.3522% (0.79 0.02 0.02) = 0.002% HG13 ILE 103 - HN LYS+ 121 15.44 +/- 0.41 0.024% * 0.2299% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 20.46 +/- 0.34 0.004% * 0.2299% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 22.84 +/- 0.44 0.002% * 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 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.33: QD1 LEU 123 - HN LYS+ 121 4.28 +/- 0.06 89.413% * 96.6326% (0.72 2.21 2.33) = 99.973% kept QD2 LEU 123 - HN LYS+ 121 6.41 +/- 0.13 8.076% * 0.1506% (0.12 0.02 2.33) = 0.014% HB3 LEU 104 - HN LYS+ 121 10.23 +/- 0.37 0.497% * 0.9675% (0.79 0.02 0.02) = 0.006% QG1 VAL 70 - HN LYS+ 121 10.05 +/- 0.36 0.554% * 0.6705% (0.55 0.02 0.02) = 0.004% HB3 LEU 63 - HN LYS+ 121 9.10 +/- 0.98 1.390% * 0.1506% (0.12 0.02 0.02) = 0.002% QG1 VAL 18 - HN LYS+ 121 15.11 +/- 0.39 0.047% * 0.5527% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 121 17.09 +/- 0.59 0.023% * 0.8755% (0.72 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.12, residual support = 49.3: HB ILE 119 - HN ALA 120 2.77 +/- 0.10 99.974% * 97.5180% (0.90 5.12 49.29) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 12.01 +/- 0.20 0.016% * 0.1200% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 15.24 +/- 0.43 0.004% * 0.3247% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 17.33 +/- 0.58 0.002% * 0.2357% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 17.28 +/- 0.37 0.002% * 0.1743% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 19.79 +/- 0.37 0.001% * 0.2970% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 22.91 +/- 0.65 0.000% * 0.3878% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 23.42 +/- 0.56 0.000% * 0.3810% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.60 +/- 0.81 0.001% * 0.0969% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 25.13 +/- 0.65 0.000% * 0.3677% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 20.57 +/- 0.57 0.001% * 0.0969% (0.23 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.51, residual support = 12.3: O QB ALA 120 - HN ALA 120 1.99 +/- 0.05 99.867% * 95.4639% (0.49 3.51 12.35) = 99.999% kept HD2 LYS+ 121 - HN ALA 120 7.03 +/- 0.87 0.087% * 0.5442% (0.49 0.02 2.52) = 0.000% HG LEU 115 - HN ALA 120 7.66 +/- 0.14 0.032% * 0.5442% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 9.53 +/- 0.49 0.009% * 0.2047% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.20 +/- 1.20 0.004% * 0.1596% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 14.76 +/- 0.41 0.001% * 0.7905% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 15.64 +/- 1.12 0.000% * 0.6274% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 20.18 +/- 0.51 0.000% * 0.9549% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 22.89 +/- 0.37 0.000% * 0.7105% (0.63 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.77, residual support = 49.3: QG2 ILE 119 - HN ALA 120 2.83 +/- 0.32 99.785% * 96.6953% (0.49 5.77 49.29) = 99.999% kept QD1 LEU 67 - HN ALA 120 8.78 +/- 1.14 0.165% * 0.5102% (0.74 0.02 0.02) = 0.001% QD2 LEU 40 - HN ALA 120 11.52 +/- 0.39 0.028% * 0.4870% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.89 +/- 0.32 0.014% * 0.5715% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 15.51 +/- 0.83 0.005% * 0.4627% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 17.72 +/- 0.36 0.002% * 0.5322% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 20.54 +/- 0.70 0.001% * 0.6149% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.93 +/- 0.71 0.001% * 0.1261% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 3.01, residual support = 16.1: O QB SER 117 - HN SER 117 2.17 +/- 0.05 99.931% * 84.3079% (0.25 3.01 16.12) = 99.998% kept HA ALA 120 - HN SER 117 7.81 +/- 0.11 0.046% * 2.1275% (0.95 0.02 5.10) = 0.001% HA LYS+ 121 - HN SER 117 8.97 +/- 0.19 0.020% * 1.2733% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 14.58 +/- 0.25 0.001% * 1.4549% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 18.35 +/- 0.31 0.000% * 2.0761% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.93 +/- 0.42 0.000% * 0.7671% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.86 +/- 0.58 0.000% * 2.1704% (0.97 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 23.00 +/- 0.50 0.000% * 2.1704% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 21.02 +/- 0.24 0.000% * 1.0947% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 23.19 +/- 0.25 0.000% * 1.7187% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 21.04 +/- 0.49 0.000% * 0.3939% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.70 +/- 0.37 0.000% * 0.4451% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.383, support = 5.18, residual support = 29.1: HG3 GLN 116 - HN SER 117 4.68 +/- 0.59 43.448% * 69.0468% (0.49 5.06 29.13) = 64.073% kept HG2 GLN 116 - HN SER 117 4.47 +/- 0.50 56.171% * 29.9458% (0.20 5.39 29.13) = 35.926% kept HB3 PHE 95 - HN SER 117 10.52 +/- 0.35 0.373% * 0.1399% (0.25 0.02 0.02) = 0.001% HB3 TRP 87 - HN SER 117 20.04 +/- 0.40 0.008% * 0.3176% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 33.58 +/- 0.47 0.000% * 0.5499% (0.98 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.91, residual support = 29.1: HB2 GLN 116 - HN SER 117 2.68 +/- 0.22 99.987% * 98.7767% (0.97 4.91 29.13) = 100.000% kept HB3 PHE 97 - HN SER 117 13.29 +/- 0.22 0.008% * 0.4173% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 14.44 +/- 0.29 0.005% * 0.3030% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 23.72 +/- 0.87 0.000% * 0.3742% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.42 +/- 0.44 0.000% * 0.1288% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 1 structures by 0.01 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.08, residual support = 111.9: HG2 GLN 116 - HN GLN 116 2.53 +/- 0.40 99.940% * 99.4095% (0.73 7.08 111.95) = 100.000% kept HB3 PHE 95 - HN GLN 116 9.52 +/- 0.24 0.060% * 0.3097% (0.80 0.02 0.02) = 0.000% HG2 GLU- 25 - HN GLN 116 32.55 +/- 0.51 0.000% * 0.2808% (0.73 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 111.9: O HB2 GLN 116 - HN GLN 116 2.34 +/- 0.10 99.992% * 99.0778% (0.98 6.99 111.95) = 100.000% kept HB2 PRO 58 - HN GLN 116 12.02 +/- 0.27 0.006% * 0.1296% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 13.73 +/- 0.17 0.003% * 0.2593% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 24.54 +/- 0.78 0.000% * 0.2891% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 23.80 +/- 0.45 0.000% * 0.1637% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 27.15 +/- 0.60 0.000% * 0.0804% (0.28 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 7.61, residual support = 95.0: HB2 LEU 115 - HN GLN 116 3.21 +/- 0.27 92.123% * 98.5052% (0.80 7.61 95.03) = 99.984% kept QB GLU- 114 - HN GLN 116 5.19 +/- 0.22 5.966% * 0.2222% (0.69 0.02 0.02) = 0.015% HB2 LYS+ 111 - HN GLN 116 6.24 +/- 0.16 1.833% * 0.0499% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN GLN 116 11.11 +/- 0.28 0.059% * 0.2701% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.23 +/- 0.56 0.009% * 0.1330% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 20.04 +/- 0.46 0.002% * 0.2701% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 17.55 +/- 0.85 0.004% * 0.0640% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 21.66 +/- 0.35 0.001% * 0.2472% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 20.99 +/- 0.53 0.001% * 0.0640% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.63 +/- 0.70 0.001% * 0.0640% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.56 +/- 0.35 0.000% * 0.1103% (0.34 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.767, support = 8.72, residual support = 95.0: HG LEU 115 - HN GLN 116 2.40 +/- 0.90 86.547% * 43.5810% (0.73 8.79 95.03) = 83.734% kept HB3 LEU 115 - HN GLN 116 3.92 +/- 0.38 13.146% * 55.7305% (0.98 8.33 95.03) = 16.265% kept QB ALA 120 - HN GLN 116 6.88 +/- 0.13 0.288% * 0.0991% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLN 116 11.83 +/- 0.50 0.010% * 0.0512% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 14.75 +/- 1.05 0.004% * 0.1365% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 16.20 +/- 0.37 0.002% * 0.1338% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.63 +/- 0.32 0.001% * 0.0664% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.80 +/- 0.69 0.002% * 0.0304% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 19.50 +/- 0.62 0.000% * 0.0773% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 21.75 +/- 1.95 0.000% * 0.0938% (0.69 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 95.0: QD1 LEU 115 - HN GLN 116 3.84 +/- 0.22 99.981% * 99.6304% (0.49 7.61 95.03) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.44 +/- 0.78 0.019% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 95.0: QD2 LEU 115 - HN GLN 116 2.63 +/- 0.15 99.587% * 98.5890% (0.57 10.00 95.03) = 99.999% kept QD1 LEU 63 - HN GLN 116 7.31 +/- 0.40 0.242% * 0.3124% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 7.91 +/- 0.70 0.161% * 0.2910% (0.84 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 116 14.45 +/- 0.28 0.004% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.61 +/- 0.28 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.16 +/- 0.24 0.002% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 16.12 +/- 0.39 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 21.02 +/- 0.63 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 19.94 +/- 1.18 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 1.5, residual support = 14.7: QD1 ILE 119 - HN GLN 116 4.23 +/- 0.18 87.127% * 95.8796% (0.73 1.50 14.69) = 99.892% kept HG3 LYS+ 112 - HN GLN 116 5.95 +/- 0.36 12.385% * 0.6608% (0.38 0.02 0.02) = 0.098% QG2 VAL 108 - HN GLN 116 10.26 +/- 0.29 0.447% * 1.7606% (1.00 0.02 0.02) = 0.009% HB2 LEU 104 - HN GLN 116 15.19 +/- 0.20 0.042% * 1.6991% (0.97 0.02 0.02) = 0.001% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.21: HA LYS+ 112 - HN LEU 115 3.17 +/- 0.11 99.970% * 94.6610% (0.90 0.75 2.21) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.31 +/- 0.31 0.019% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.47 +/- 0.38 0.012% * 2.5243% (0.90 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.219, support = 0.0196, residual support = 93.3: HB2 GLN 116 - HN LEU 115 4.85 +/- 0.06 99.185% * 8.0423% (0.22 0.02 95.03) = 98.151% kept HB2 PRO 58 - HN LEU 115 13.05 +/- 0.20 0.261% * 28.9252% (0.80 0.02 0.02) = 0.929% HB3 PHE 97 - HN LEU 115 12.52 +/- 0.23 0.336% * 12.3219% (0.34 0.02 0.02) = 0.510% HG2 PRO 52 - HN LEU 115 13.74 +/- 0.51 0.198% * 16.1952% (0.45 0.02 0.02) = 0.394% HB2 GLU- 79 - HN LEU 115 22.34 +/- 0.43 0.010% * 5.5736% (0.15 0.02 0.02) = 0.007% HB2 GLU- 100 - HN LEU 115 23.34 +/- 0.83 0.008% * 5.5736% (0.15 0.02 0.02) = 0.006% HG3 GLU- 25 - HN LEU 115 31.65 +/- 0.42 0.001% * 23.3683% (0.65 0.02 0.02) = 0.004% Distance limit 4.50 A violated in 20 structures by 0.34 A, eliminated. Peak unassigned. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.792, support = 7.0, residual support = 213.2: O HB2 LEU 115 - HN LEU 115 2.05 +/- 0.12 87.277% * 61.6491% (0.80 7.15 228.81) = 92.635% kept QB GLU- 114 - HN LEU 115 3.10 +/- 0.39 11.405% * 37.5033% (0.69 5.07 17.35) = 7.364% kept HB2 LYS+ 111 - HN LEU 115 4.16 +/- 0.20 1.315% * 0.0332% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 12.02 +/- 0.22 0.002% * 0.1799% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.55 +/- 0.63 0.000% * 0.0886% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.98 +/- 0.50 0.000% * 0.1799% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.79 +/- 0.43 0.000% * 0.1646% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 17.21 +/- 0.90 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 21.05 +/- 0.53 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 21.64 +/- 0.76 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.77 +/- 0.38 0.000% * 0.0735% (0.34 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 7.3, residual support = 228.8: O HB3 LEU 115 - HN LEU 115 3.16 +/- 0.26 59.179% * 56.4470% (0.98 7.24 228.81) = 65.787% kept HG LEU 115 - HN LEU 115 3.49 +/- 0.41 40.635% * 42.7511% (0.73 7.41 228.81) = 34.212% kept QB ALA 120 - HN LEU 115 8.46 +/- 0.09 0.158% * 0.1154% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 15.26 +/- 1.00 0.005% * 0.1590% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 13.19 +/- 0.58 0.011% * 0.0597% (0.38 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.54 +/- 0.42 0.004% * 0.1558% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.11 +/- 0.33 0.002% * 0.0774% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.29 +/- 0.67 0.002% * 0.0900% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.09 +/- 0.61 0.004% * 0.0354% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 20.22 +/- 1.93 0.001% * 0.1092% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 0.749, residual support = 2.49: QG2 VAL 107 - HN LEU 115 3.28 +/- 0.24 94.174% * 84.9928% (0.53 0.75 2.49) = 99.933% kept HD3 LYS+ 112 - HN LEU 115 5.67 +/- 0.59 5.222% * 0.6647% (0.15 0.02 2.21) = 0.043% HG13 ILE 119 - HN LEU 115 7.87 +/- 0.26 0.520% * 3.1282% (0.73 0.02 11.90) = 0.020% HG2 LYS+ 121 - HN LEU 115 11.16 +/- 0.45 0.068% * 3.2922% (0.76 0.02 0.02) = 0.003% QB ALA 20 - HN LEU 115 18.58 +/- 0.32 0.003% * 4.2983% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.63 +/- 0.29 0.013% * 0.6647% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.25 +/- 0.51 0.001% * 2.9591% (0.69 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 8.45, residual support = 228.8: QD2 LEU 115 - HN LEU 115 4.02 +/- 0.07 96.694% * 98.7398% (0.65 8.45 228.81) = 99.996% kept QD1 LEU 63 - HN LEU 115 7.24 +/- 0.37 3.000% * 0.1115% (0.31 0.02 0.02) = 0.004% QG2 ILE 89 - HN LEU 115 11.19 +/- 0.29 0.211% * 0.1232% (0.34 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 115 13.85 +/- 0.30 0.059% * 0.3240% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 19.39 +/- 0.26 0.008% * 0.3418% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.41 +/- 0.36 0.021% * 0.1115% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.36 +/- 0.68 0.008% * 0.2482% (0.69 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 7.16, residual support = 228.8: QD1 LEU 115 - HN LEU 115 3.97 +/- 0.10 99.959% * 99.6711% (0.80 7.16 228.81) = 100.000% kept QG1 VAL 75 - HN LEU 115 14.73 +/- 0.79 0.041% * 0.3289% (0.95 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 634 (1.84, 8.62, 122.05 ppm): 14 chemical-shift based assignments, quality = 0.565, support = 6.78, residual support = 138.2: O HB ILE 103 - HN ILE 103 2.10 +/- 0.05 90.321% * 38.5065% (0.53 6.75 138.23) = 85.777% kept HG12 ILE 103 - HN ILE 103 3.13 +/- 0.30 9.575% * 60.2319% (0.80 6.94 138.23) = 14.223% kept QB LYS+ 106 - HN ILE 103 7.02 +/- 0.37 0.069% * 0.0429% (0.20 0.02 0.02) = 0.000% HB VAL 41 - HN ILE 103 9.17 +/- 1.40 0.018% * 0.1402% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 8.87 +/- 0.16 0.016% * 0.0972% (0.45 0.02 6.04) = 0.000% QB LYS+ 33 - HN ILE 103 15.25 +/- 0.34 0.001% * 0.0739% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 18.01 +/- 0.38 0.000% * 0.0972% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 21.70 +/- 0.42 0.000% * 0.2125% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 19.10 +/- 0.75 0.000% * 0.0603% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 21.93 +/- 0.80 0.000% * 0.1227% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 19.00 +/- 0.32 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.53 +/- 0.42 0.000% * 0.2125% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.58 +/- 0.34 0.000% * 0.0483% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 29.62 +/- 0.56 0.000% * 0.1055% (0.49 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.25, residual support = 138.2: HG13 ILE 103 - HN ILE 103 4.07 +/- 0.10 99.561% * 98.5484% (0.65 6.25 138.23) = 99.999% kept QG2 VAL 107 - HN ILE 103 12.37 +/- 0.25 0.129% * 0.4834% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 103 14.13 +/- 0.60 0.061% * 0.4707% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 11.24 +/- 0.42 0.230% * 0.0854% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.34 +/- 0.21 0.009% * 0.3155% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 18.81 +/- 0.36 0.010% * 0.0965% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 2 structures by 0.02 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.768, support = 6.06, residual support = 138.2: QG2 ILE 103 - HN ILE 103 3.52 +/- 0.07 35.562% * 70.5930% (1.00 6.32 138.23) = 57.945% kept QD1 ILE 103 - HN ILE 103 3.09 +/- 0.73 63.985% * 28.4735% (0.45 5.69 138.23) = 42.053% kept QD2 LEU 40 - HN ILE 103 7.20 +/- 0.29 0.421% * 0.2155% (0.97 0.02 0.02) = 0.002% QD1 LEU 67 - HN ILE 103 12.46 +/- 0.64 0.018% * 0.2188% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 14.74 +/- 0.33 0.007% * 0.1264% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 15.92 +/- 0.47 0.004% * 0.0918% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 20.90 +/- 0.40 0.001% * 0.2188% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 17.15 +/- 0.20 0.003% * 0.0621% (0.28 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 7.42, residual support = 218.0: HG LEU 104 - HN LEU 104 2.78 +/- 0.27 99.086% * 97.6145% (0.45 7.42 217.98) = 99.996% kept HG2 LYS+ 106 - HN LEU 104 6.70 +/- 0.51 0.862% * 0.4033% (0.69 0.02 0.02) = 0.004% HB3 LYS+ 121 - HN LEU 104 10.55 +/- 0.45 0.041% * 0.2632% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 15.22 +/- 1.15 0.005% * 0.5819% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 16.01 +/- 0.60 0.003% * 0.3324% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.64 +/- 0.44 0.002% * 0.3561% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 19.60 +/- 0.38 0.001% * 0.4487% (0.76 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 7.22, residual support = 178.1: O HB2 LEU 104 - HN LEU 104 2.37 +/- 0.06 79.035% * 41.3974% (0.22 7.38 217.98) = 77.771% kept QG2 ILE 103 - HN LEU 104 3.11 +/- 0.18 16.311% * 57.2618% (0.34 6.67 38.68) = 22.201% kept QD2 LEU 40 - HN LEU 104 3.86 +/- 0.26 4.617% * 0.2451% (0.49 0.02 0.02) = 0.027% QD1 LEU 67 - HN LEU 104 8.83 +/- 0.74 0.032% * 0.2258% (0.45 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 14.68 +/- 0.49 0.001% * 0.4992% (0.99 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 13.97 +/- 0.22 0.002% * 0.2451% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.39 +/- 0.45 0.000% * 0.1256% (0.25 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 639 (0.72, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 7.58, residual support = 202.9: QD2 LEU 104 - HN LEU 104 2.68 +/- 0.31 87.589% * 64.7512% (0.80 7.79 217.98) = 92.891% kept QD1 LEU 98 - HN LEU 104 3.91 +/- 0.33 12.399% * 35.0041% (0.69 4.91 6.33) = 7.109% kept QD1 ILE 19 - HN LEU 104 14.68 +/- 0.85 0.004% * 0.1343% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 13.87 +/- 0.80 0.006% * 0.0462% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.52 +/- 0.73 0.002% * 0.0641% (0.31 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 7.75, residual support = 60.6: HB2 PHE 97 - HN ASP- 105 1.90 +/- 0.04 99.178% * 98.8619% (0.69 7.75 60.56) = 99.999% kept QE LYS+ 106 - HN ASP- 105 5.74 +/- 1.41 0.773% * 0.0926% (0.25 0.02 20.74) = 0.001% QE LYS+ 99 - HN ASP- 105 7.46 +/- 0.60 0.031% * 0.3329% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.42 +/- 0.89 0.016% * 0.1526% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 15.30 +/- 0.52 0.000% * 0.2402% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 16.27 +/- 0.68 0.000% * 0.2696% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.23 +/- 0.59 0.001% * 0.0502% (0.14 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 641 (2.37, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.48, residual support = 60.6: HB3 PHE 97 - HN ASP- 105 2.64 +/- 0.26 99.971% * 98.6863% (0.90 5.48 60.56) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 11.14 +/- 0.94 0.023% * 0.4014% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 15.56 +/- 0.20 0.003% * 0.3935% (0.98 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 16.70 +/- 0.53 0.002% * 0.1116% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 20.52 +/- 0.42 0.001% * 0.2273% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 20.24 +/- 0.25 0.001% * 0.1800% (0.45 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.56, residual support = 40.0: O HB2 ASP- 105 - HN ASP- 105 3.91 +/- 0.19 99.531% * 97.3872% (0.80 4.56 40.01) = 99.999% kept HG2 GLU- 100 - HN ASP- 105 11.74 +/- 0.31 0.141% * 0.2598% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 105 12.48 +/- 0.23 0.096% * 0.3666% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.13 +/- 0.36 0.073% * 0.1484% (0.28 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.72 +/- 0.39 0.088% * 0.1056% (0.20 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 15.19 +/- 0.84 0.032% * 0.1821% (0.34 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.53 +/- 0.53 0.007% * 0.5338% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 19.96 +/- 0.46 0.006% * 0.5232% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 20.34 +/- 0.43 0.005% * 0.3022% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 16.69 +/- 1.08 0.018% * 0.0722% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 20.83 +/- 1.13 0.005% * 0.1188% (0.22 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 643 (1.87, 7.80, 116.22 ppm): 13 chemical-shift based assignments, quality = 0.783, support = 4.35, residual support = 38.3: O HB3 ASP- 105 - HN ASP- 105 3.11 +/- 0.12 89.085% * 41.1808% (0.76 4.32 40.01) = 91.409% kept QB LYS+ 106 - HN ASP- 105 4.95 +/- 0.30 6.041% * 56.9408% (0.98 4.66 20.74) = 8.570% kept HB ILE 103 - HN ASP- 105 5.07 +/- 0.20 4.838% * 0.1713% (0.69 0.02 6.04) = 0.021% HB3 LYS+ 38 - HN ASP- 105 14.57 +/- 0.62 0.009% * 0.1811% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.68 +/- 0.34 0.006% * 0.2163% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 14.91 +/- 0.45 0.008% * 0.1312% (0.53 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 16.65 +/- 0.24 0.004% * 0.2163% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 18.45 +/- 0.69 0.002% * 0.2302% (0.92 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 18.07 +/- 0.84 0.003% * 0.1613% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 19.37 +/- 0.23 0.002% * 0.2406% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.86 +/- 0.73 0.003% * 0.0936% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 19.17 +/- 0.29 0.002% * 0.0555% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 25.19 +/- 0.54 0.000% * 0.1811% (0.73 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.523, support = 5.69, residual support = 29.2: HG LEU 104 - HN ASP- 105 4.65 +/- 0.14 66.052% * 51.2662% (0.45 6.49 33.02) = 68.690% kept HG2 LYS+ 106 - HN ASP- 105 5.27 +/- 0.33 32.460% * 47.5436% (0.69 3.93 20.74) = 31.305% kept HB3 LYS+ 121 - HN ASP- 105 8.99 +/- 0.39 1.307% * 0.1580% (0.45 0.02 0.02) = 0.004% HB3 LYS+ 111 - HN ASP- 105 13.70 +/- 0.60 0.105% * 0.1996% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 16.72 +/- 1.14 0.032% * 0.3494% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.76 +/- 0.42 0.030% * 0.2138% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 19.20 +/- 0.41 0.013% * 0.2694% (0.76 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 3.99, residual support = 14.5: QG2 ILE 103 - HN ASP- 105 2.37 +/- 0.25 74.849% * 39.4729% (0.34 2.86 6.04) = 68.523% kept HB2 LEU 104 - HN ASP- 105 2.94 +/- 0.12 23.239% * 58.3696% (0.22 6.47 33.02) = 31.459% kept QD2 LEU 40 - HN ASP- 105 4.45 +/- 0.24 1.864% * 0.3945% (0.49 0.02 0.02) = 0.017% QD1 LEU 67 - HN ASP- 105 8.49 +/- 0.78 0.042% * 0.3633% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 12.41 +/- 0.21 0.004% * 0.3945% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 14.17 +/- 0.49 0.002% * 0.8032% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.74 +/- 0.43 0.000% * 0.2021% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.73, residual support = 20.7: HB2 ASP- 105 - HN LYS+ 106 2.76 +/- 0.18 99.790% * 97.7711% (0.98 3.73 20.74) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.16 +/- 0.31 0.166% * 0.1649% (0.31 0.02 2.25) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.90 +/- 0.17 0.030% * 0.2197% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.04 +/- 0.29 0.003% * 0.4084% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 16.99 +/- 0.81 0.002% * 0.4792% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 14.06 +/- 1.35 0.008% * 0.0825% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.47 +/- 0.43 0.001% * 0.4463% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 22.99 +/- 0.48 0.000% * 0.4279% (0.80 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 647 (1.87, 8.97, 118.18 ppm): 13 chemical-shift based assignments, quality = 0.93, support = 4.78, residual support = 105.4: O QB LYS+ 106 - HN LYS+ 106 3.09 +/- 0.26 64.050% * 63.4390% (0.98 5.14 131.03) = 76.775% kept HB3 ASP- 105 - HN LYS+ 106 3.45 +/- 0.23 35.458% * 34.6621% (0.76 3.60 20.74) = 23.223% kept HB ILE 103 - HN LYS+ 106 7.09 +/- 0.28 0.470% * 0.1731% (0.69 0.02 0.02) = 0.002% HB ILE 56 - HN LYS+ 106 14.32 +/- 0.38 0.007% * 0.2186% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 16.95 +/- 0.97 0.003% * 0.2327% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 15.28 +/- 0.93 0.005% * 0.0946% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.30 +/- 0.34 0.001% * 0.2433% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.07 +/- 0.32 0.001% * 0.2186% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.85 +/- 0.62 0.001% * 0.1830% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.01 +/- 0.44 0.002% * 0.1326% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 20.44 +/- 0.85 0.001% * 0.1631% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 18.01 +/- 0.31 0.002% * 0.0561% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 23.16 +/- 0.77 0.000% * 0.1830% (0.73 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.21, residual support = 2.21: QG2 THR 118 - HN LYS+ 106 4.70 +/- 0.04 100.000% *100.0000% (0.53 2.21 2.21) = 100.000% kept Distance limit 4.89 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 = 0.998, support = 2.31, residual support = 40.9: HB2 PHE 95 - HN VAL 107 3.89 +/- 0.33 100.000% *100.0000% (1.00 2.31 40.87) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 53.5: O HB VAL 107 - HN VAL 107 2.57 +/- 0.26 99.945% * 98.4306% (0.99 3.33 53.49) = 100.000% kept HB3 PHE 45 - HN VAL 107 9.85 +/- 0.35 0.038% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 11.63 +/- 0.43 0.016% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.74 +/- 0.72 0.001% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 17.97 +/- 0.42 0.001% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.57 +/- 0.50 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.27, residual support = 19.9: QB LYS+ 106 - HN VAL 107 3.26 +/- 0.10 95.292% * 94.4487% (0.53 4.27 19.86) = 99.988% kept HB3 ASP- 105 - HN VAL 107 5.53 +/- 0.41 4.283% * 0.2097% (0.25 0.02 0.02) = 0.010% HB ILE 56 - HN VAL 107 11.07 +/- 0.40 0.066% * 0.7763% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.36 +/- 0.85 0.059% * 0.7542% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 107 8.84 +/- 0.41 0.251% * 0.1664% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 13.28 +/- 0.86 0.023% * 0.3457% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.64 +/- 0.34 0.005% * 0.8243% (0.98 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 16.18 +/- 0.32 0.007% * 0.6106% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 16.15 +/- 0.32 0.007% * 0.4093% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.56 +/- 0.50 0.002% * 0.8335% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.66 +/- 0.23 0.003% * 0.2868% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 19.74 +/- 0.75 0.002% * 0.1872% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 21.15 +/- 0.67 0.001% * 0.1473% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.52, residual support = 53.5: QG1 VAL 107 - HN VAL 107 2.91 +/- 0.28 99.924% * 89.8517% (0.20 3.52 53.49) = 99.999% kept HG13 ILE 119 - HN VAL 107 11.86 +/- 0.38 0.024% * 2.5541% (0.99 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 107 12.87 +/- 0.80 0.015% * 1.5630% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN VAL 107 11.89 +/- 0.67 0.026% * 0.6426% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.22 +/- 0.39 0.004% * 2.5712% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 16.15 +/- 0.26 0.004% * 1.5630% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.58 +/- 1.16 0.004% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 60.5: O HB VAL 108 - HN VAL 108 2.41 +/- 0.07 99.971% * 96.9662% (0.95 3.76 60.50) = 100.000% kept HB2 PRO 93 - HN VAL 108 10.55 +/- 0.40 0.015% * 0.5156% (0.95 0.02 0.02) = 0.000% HB ILE 119 - HN VAL 108 12.53 +/- 0.32 0.005% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.68 +/- 0.33 0.005% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 17.27 +/- 0.26 0.001% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 15.16 +/- 0.25 0.002% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 21.26 +/- 0.46 0.000% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 22.12 +/- 0.47 0.000% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.83 +/- 0.52 0.000% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 24.22 +/- 0.40 0.000% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 29.51 +/- 0.84 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 36.49 +/- 2.76 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 2.46 +/- 0.33 99.970% * 91.5329% (0.28 2.97 9.35) = 100.000% kept HG13 ILE 119 - HN VAL 108 12.83 +/- 0.41 0.006% * 2.1002% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 11.35 +/- 0.60 0.016% * 0.7573% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN VAL 108 13.33 +/- 0.65 0.006% * 1.0807% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 18.46 +/- 0.32 0.001% * 1.9258% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 20.38 +/- 0.31 0.000% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 19.01 +/- 1.17 0.001% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 0.0199, residual support = 9.28: QG1 VAL 107 - HN VAL 108 3.93 +/- 0.13 99.744% * 8.8393% (0.25 0.02 9.35) = 99.274% kept HG3 LYS+ 112 - HN VAL 108 11.33 +/- 0.55 0.182% * 21.5009% (0.61 0.02 0.02) = 0.442% HG LEU 63 - HN VAL 108 13.49 +/- 0.46 0.063% * 34.2108% (0.97 0.02 0.02) = 0.244% QG2 VAL 24 - HN VAL 108 18.34 +/- 0.57 0.010% * 35.4490% (1.00 0.02 0.02) = 0.040% Distance limit 3.66 A violated in 18 structures by 0.27 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 26.3: O HA VAL 75 - HN ASP- 76 2.26 +/- 0.01 99.998% * 98.7017% (0.69 4.64 26.28) = 100.000% kept HA ALA 61 - HN ASP- 76 14.79 +/- 0.28 0.001% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 16.18 +/- 0.16 0.001% * 0.5716% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.94 +/- 0.42 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.69, residual support = 36.2: O HB2 ASP- 76 - HN ASP- 76 2.43 +/- 0.21 99.573% * 98.7650% (1.00 3.69 36.18) = 99.998% kept HB2 ASP- 78 - HN ASP- 76 6.17 +/- 0.32 0.421% * 0.3889% (0.73 0.02 5.37) = 0.002% HB2 ASN 28 - HN ASP- 76 13.48 +/- 0.47 0.004% * 0.0826% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.92 +/- 1.05 0.001% * 0.1192% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.57 +/- 0.53 0.000% * 0.5250% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.87 +/- 0.50 0.000% * 0.1192% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.71, residual support = 36.2: O HB3 ASP- 76 - HN ASP- 76 3.04 +/- 0.31 99.287% * 89.6469% (0.28 3.71 36.18) = 99.992% kept QG GLN 90 - HN ASP- 76 9.37 +/- 2.21 0.424% * 1.1241% (0.65 0.02 0.02) = 0.005% HB2 ASP- 44 - HN ASP- 76 8.69 +/- 0.26 0.203% * 0.7791% (0.45 0.02 0.02) = 0.002% HG3 MET 92 - HN ASP- 76 13.25 +/- 1.46 0.028% * 1.5073% (0.87 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.10 +/- 0.13 0.029% * 0.9838% (0.57 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 76 13.27 +/- 0.45 0.017% * 1.6438% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 17.38 +/- 1.18 0.003% * 0.8458% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 16.92 +/- 1.03 0.004% * 0.5927% (0.34 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 20.02 +/- 0.26 0.001% * 1.6438% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.01 +/- 0.42 0.002% * 0.8458% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 22.80 +/- 0.84 0.001% * 0.3869% (0.22 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.3: QG1 VAL 75 - HN ASP- 76 2.57 +/- 0.61 99.992% * 99.7156% (0.69 4.97 26.28) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.67 +/- 0.39 0.008% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.3: QG2 VAL 75 - HN ASP- 76 3.95 +/- 0.18 99.868% * 99.6073% (0.98 4.64 26.28) = 99.999% kept QG2 VAL 42 - HN ASP- 76 12.27 +/- 0.95 0.132% * 0.3927% (0.90 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 9.37: O HA2 GLY 109 - HN GLY 109 2.77 +/- 0.06 99.948% * 94.2642% (0.43 2.20 9.37) = 99.999% kept HA ALA 84 - HN GLY 109 10.70 +/- 0.35 0.031% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 13.56 +/- 0.39 0.008% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 15.14 +/- 0.27 0.004% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 15.89 +/- 0.48 0.003% * 1.3941% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 13.97 +/- 0.21 0.006% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.7, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 6.33 +/- 0.41 73.816% * 20.3763% (0.70 0.02 0.02) = 73.806% kept HG12 ILE 89 - HN GLY 109 7.70 +/- 0.58 24.341% * 21.3024% (0.73 0.02 0.02) = 25.443% kept HG2 LYS+ 74 - HN GLY 109 14.08 +/- 0.48 0.662% * 13.3882% (0.46 0.02 0.02) = 0.435% HD2 LYS+ 112 - HN GLY 109 13.29 +/- 0.43 0.960% * 4.3683% (0.15 0.02 0.02) = 0.206% HG3 LYS+ 99 - HN GLY 109 20.74 +/- 0.48 0.062% * 12.4970% (0.43 0.02 0.02) = 0.038% HG LEU 71 - HN GLY 109 21.52 +/- 0.99 0.051% * 14.2794% (0.49 0.02 0.02) = 0.036% HG13 ILE 19 - HN GLY 109 21.74 +/- 0.37 0.047% * 8.2844% (0.28 0.02 0.02) = 0.019% HB3 LEU 71 - HN GLY 109 20.84 +/- 0.72 0.062% * 5.5041% (0.19 0.02 0.02) = 0.017% Distance limit 4.82 A violated in 20 structures by 1.20 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 7.39: QG1 VAL 108 - HN GLY 109 2.72 +/- 0.25 99.989% * 98.9381% (0.65 3.09 7.39) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.21 +/- 0.26 0.006% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 15.35 +/- 0.29 0.004% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 16.63 +/- 0.56 0.002% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.2, residual support = 6.47: O HA2 GLY 109 - HN ALA 110 2.66 +/- 0.14 99.977% * 94.2644% (0.57 2.20 6.47) = 100.000% kept HB2 TRP 49 - HN ALA 110 13.10 +/- 0.54 0.007% * 1.3941% (0.92 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 13.75 +/- 0.47 0.006% * 1.1542% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 110 14.51 +/- 0.37 0.004% * 1.3100% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 15.05 +/- 0.27 0.003% * 1.4575% (0.97 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.08 +/- 0.38 0.003% * 0.4199% (0.28 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.221, support = 0.744, residual support = 6.64: HG2 PRO 93 - HN ALA 110 3.21 +/- 0.57 93.694% * 54.6666% (0.22 0.75 6.69) = 99.235% kept HB3 PRO 52 - HN ALA 110 5.44 +/- 0.43 6.069% * 6.4182% (0.98 0.02 0.02) = 0.755% HG2 ARG+ 54 - HN ALA 110 12.16 +/- 0.71 0.049% * 3.1872% (0.49 0.02 0.02) = 0.003% QB LYS+ 106 - HN ALA 110 10.94 +/- 0.22 0.086% * 1.2958% (0.20 0.02 0.02) = 0.002% HB3 GLN 90 - HN ALA 110 11.39 +/- 1.17 0.056% * 1.8205% (0.28 0.02 0.02) = 0.002% HB3 ASP- 105 - HN ALA 110 14.13 +/- 0.47 0.018% * 2.9356% (0.45 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 17.39 +/- 0.42 0.005% * 5.2431% (0.80 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 19.96 +/- 0.69 0.002% * 6.4182% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 17.99 +/- 0.37 0.004% * 3.4450% (0.53 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 17.72 +/- 0.48 0.005% * 2.9356% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 15.70 +/- 0.62 0.009% * 1.4578% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 19.46 +/- 0.81 0.003% * 4.2358% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 26.13 +/- 0.42 0.000% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 24.31 +/- 0.37 0.001% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.58: O QB ALA 110 - HN ALA 110 2.02 +/- 0.06 99.973% * 90.9411% (0.69 2.12 9.58) = 100.000% kept HB3 LEU 115 - HN ALA 110 8.28 +/- 0.60 0.025% * 0.5136% (0.41 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 110 13.10 +/- 0.16 0.001% * 1.1203% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 18.03 +/- 0.67 0.000% * 1.2381% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 18.47 +/- 0.60 0.000% * 1.1203% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.92 +/- 0.92 0.000% * 0.9071% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 20.49 +/- 0.61 0.000% * 1.2244% (0.98 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 19.35 +/- 0.80 0.000% * 0.5136% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.70 +/- 0.85 0.000% * 0.2781% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 23.28 +/- 1.55 0.000% * 1.0003% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 20.27 +/- 0.88 0.000% * 0.3856% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 22.63 +/- 0.60 0.000% * 0.7577% (0.61 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 312.6: O HB2 LYS+ 111 - HN LYS+ 111 3.45 +/- 0.28 85.184% * 98.2130% (1.00 7.06 312.72) = 99.974% kept QB GLU- 114 - HN LYS+ 111 4.96 +/- 0.69 14.724% * 0.1467% (0.53 0.02 5.14) = 0.026% HB ILE 119 - HN LYS+ 111 11.09 +/- 0.32 0.083% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.48 +/- 0.56 0.002% * 0.2733% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 22.76 +/- 0.74 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.48 +/- 0.51 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.60 +/- 0.40 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.70 +/- 0.65 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 23.56 +/- 0.44 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.40 +/- 0.51 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 27.99 +/- 0.47 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.37 +/- 0.49 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 312.7: O HB3 LYS+ 111 - HN LYS+ 111 2.35 +/- 0.28 99.988% * 97.9627% (0.92 5.17 312.72) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.51 +/- 0.64 0.003% * 0.4021% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 13.72 +/- 0.45 0.003% * 0.3679% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 14.26 +/- 1.14 0.003% * 0.1686% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 17.11 +/- 0.95 0.001% * 0.3285% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 18.11 +/- 0.37 0.001% * 0.4021% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 19.66 +/- 0.70 0.000% * 0.1399% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.13 +/- 0.32 0.000% * 0.1141% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.67 +/- 0.95 0.000% * 0.1141% (0.28 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.01 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.53, residual support = 312.7: HG3 LYS+ 111 - HN LYS+ 111 3.35 +/- 0.07 99.449% * 98.8171% (0.92 6.53 312.72) = 100.000% kept HD2 LYS+ 112 - HN LYS+ 111 8.26 +/- 0.42 0.492% * 0.0649% (0.20 0.02 25.17) = 0.000% HG12 ILE 89 - HN LYS+ 111 12.40 +/- 0.55 0.041% * 0.3165% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.95 +/- 0.66 0.013% * 0.1989% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.62 +/- 0.59 0.001% * 0.1857% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 22.35 +/- 0.93 0.001% * 0.2121% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.37 +/- 0.57 0.001% * 0.1231% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 21.64 +/- 0.60 0.001% * 0.0818% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.28, residual support = 2.28: QD1 ILE 56 - HN LYS+ 111 3.78 +/- 0.10 99.923% * 97.6064% (0.76 2.28 2.28) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 15.41 +/- 0.89 0.023% * 1.0824% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.13 +/- 1.29 0.028% * 0.5459% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.32 +/- 0.36 0.023% * 0.3826% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 21.72 +/- 0.58 0.003% * 0.3826% (0.34 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.73, residual support = 233.7: O HA LYS+ 112 - HN LYS+ 112 2.80 +/- 0.03 99.993% * 99.5204% (0.87 5.73 233.69) = 100.000% kept HB THR 46 - HN LYS+ 112 14.55 +/- 0.31 0.005% * 0.1367% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.09 +/- 0.24 0.002% * 0.2430% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.23 +/- 1.14 0.000% * 0.0999% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.08, residual support = 25.2: HB2 LYS+ 111 - HN LYS+ 112 3.87 +/- 0.16 93.170% * 97.8577% (0.87 7.08 25.17) = 99.993% kept QB GLU- 114 - HN LYS+ 112 6.29 +/- 0.45 5.774% * 0.0886% (0.28 0.02 1.01) = 0.006% HB ILE 119 - HN LYS+ 112 10.01 +/- 0.21 0.321% * 0.1551% (0.49 0.02 0.02) = 0.001% HB VAL 108 - HN LYS+ 112 9.25 +/- 0.74 0.555% * 0.0886% (0.28 0.02 0.02) = 0.001% HB2 ARG+ 54 - HN LYS+ 112 11.22 +/- 0.40 0.167% * 0.0709% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.93 +/- 0.53 0.002% * 0.2551% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 24.43 +/- 0.31 0.002% * 0.3186% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.38 +/- 0.63 0.002% * 0.2551% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.86 +/- 0.54 0.001% * 0.2551% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.59 +/- 0.44 0.001% * 0.1551% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 23.17 +/- 0.34 0.002% * 0.0709% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.42 +/- 0.45 0.001% * 0.1804% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 24.18 +/- 0.44 0.002% * 0.0558% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.70 +/- 0.36 0.000% * 0.1932% (0.61 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 233.7: O HB2 LYS+ 112 - HN LYS+ 112 2.20 +/- 0.09 99.972% * 96.4782% (0.76 5.71 233.69) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.84 +/- 0.46 0.025% * 0.0683% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.50 +/- 0.34 0.001% * 0.2862% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.33 +/- 0.28 0.000% * 0.4084% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 15.90 +/- 1.20 0.001% * 0.1660% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 19.99 +/- 0.68 0.000% * 0.4084% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 18.99 +/- 0.25 0.000% * 0.3039% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.78 +/- 0.29 0.000% * 0.3837% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.77 +/- 0.33 0.000% * 0.1819% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 24.61 +/- 1.48 0.000% * 0.3695% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.23 +/- 0.89 0.000% * 0.1103% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.59 +/- 0.35 0.000% * 0.4269% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 30.06 +/- 0.89 0.000% * 0.4084% (0.92 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 5.78, residual support = 233.7: O HB3 LYS+ 112 - HN LYS+ 112 3.47 +/- 0.02 84.304% * 60.8390% (0.90 5.70 233.69) = 92.030% kept HD2 LYS+ 112 - HN LYS+ 112 4.98 +/- 0.42 11.482% * 38.6651% (0.49 6.67 233.69) = 7.966% kept QG2 VAL 107 - HN LYS+ 112 5.82 +/- 0.35 4.019% * 0.0471% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 9.63 +/- 0.38 0.190% * 0.2065% (0.87 0.02 0.02) = 0.001% HG13 ILE 103 - HN LYS+ 112 18.33 +/- 0.32 0.004% * 0.1444% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 24.28 +/- 0.47 0.001% * 0.0979% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.23, residual support = 233.7: HG2 LYS+ 112 - HN LYS+ 112 2.97 +/- 0.36 99.949% * 98.1764% (0.34 6.23 233.69) = 100.000% kept QB ALA 47 - HN LYS+ 112 12.71 +/- 0.34 0.021% * 0.7396% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 12.46 +/- 0.21 0.023% * 0.6344% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 15.27 +/- 0.34 0.007% * 0.4496% (0.49 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 7.38: QD1 ILE 56 - HN LYS+ 112 3.67 +/- 0.10 99.944% * 96.8852% (0.76 1.74 7.38) = 100.000% kept HG3 LYS+ 121 - HN LYS+ 112 16.18 +/- 0.73 0.015% * 1.4086% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 14.07 +/- 0.38 0.032% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.65 +/- 1.14 0.009% * 0.7104% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.46 +/- 0.57 0.001% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.94, residual support = 233.7: HG3 LYS+ 112 - HN LYS+ 112 3.36 +/- 0.12 99.766% * 99.2176% (0.87 5.94 233.69) = 100.000% kept QG2 VAL 108 - HN LYS+ 112 9.52 +/- 0.49 0.202% * 0.0594% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 112 13.14 +/- 0.86 0.031% * 0.3776% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.25 +/- 0.55 0.001% * 0.3454% (0.90 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.07, residual support = 15.5: O HA LYS+ 112 - HN ASP- 113 3.52 +/- 0.02 99.981% * 99.4582% (0.74 5.07 15.53) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.66 +/- 0.26 0.009% * 0.2745% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.53 +/- 0.32 0.009% * 0.1544% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.01 +/- 1.13 0.000% * 0.1129% (0.21 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.19, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.13 +/- 0.18 100.000% *100.0000% (0.82 3.19 13.58) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.263, support = 2.58, residual support = 21.7: QG GLU- 114 - HN ASP- 113 4.00 +/- 0.31 99.729% * 92.8978% (0.26 2.58 21.67) = 99.997% kept HG2 PRO 52 - HN ASP- 113 13.65 +/- 0.55 0.070% * 1.7807% (0.65 0.02 0.02) = 0.001% HG2 MET 92 - HN ASP- 113 12.52 +/- 1.95 0.151% * 0.5810% (0.21 0.02 0.02) = 0.001% HB2 PRO 58 - HN ASP- 113 14.42 +/- 0.28 0.048% * 1.1341% (0.41 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 24.56 +/- 0.43 0.002% * 0.8745% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.81 +/- 0.43 0.000% * 2.1509% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.14 +/- 0.66 0.000% * 0.5810% (0.21 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.85, support = 3.69, residual support = 5.67: HB2 LYS+ 111 - HN ASP- 113 3.12 +/- 0.35 93.781% * 96.6329% (0.85 3.69 5.67) = 99.981% kept QB GLU- 114 - HN ASP- 113 5.09 +/- 0.26 6.064% * 0.2765% (0.45 0.02 21.67) = 0.018% HB ILE 119 - HN ASP- 113 9.38 +/- 0.18 0.151% * 0.1310% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 24.24 +/- 0.54 0.001% * 0.5151% (0.84 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 24.98 +/- 0.68 0.000% * 0.5151% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 24.85 +/- 0.30 0.000% * 0.4713% (0.76 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 24.32 +/- 0.38 0.000% * 0.2356% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 24.40 +/- 0.47 0.000% * 0.1972% (0.32 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.79 +/- 0.57 0.000% * 0.2765% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 26.36 +/- 0.45 0.000% * 0.1310% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 32.92 +/- 0.40 0.000% * 0.4558% (0.74 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.97 +/- 0.56 0.000% * 0.1622% (0.26 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.58, residual support = 15.5: HB2 LYS+ 112 - HN ASP- 113 3.24 +/- 0.13 99.881% * 96.3985% (0.65 5.58 15.53) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.76 +/- 0.45 0.080% * 0.0698% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.80 +/- 0.44 0.011% * 0.2927% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 14.66 +/- 1.26 0.016% * 0.1698% (0.32 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.77 +/- 0.32 0.004% * 0.4176% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 18.87 +/- 0.30 0.003% * 0.3108% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 20.98 +/- 0.63 0.001% * 0.4176% (0.79 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.88 +/- 0.33 0.001% * 0.3924% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 23.76 +/- 1.55 0.001% * 0.3779% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.40 +/- 0.31 0.001% * 0.1860% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 30.05 +/- 0.43 0.000% * 0.4366% (0.82 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.48 +/- 0.96 0.001% * 0.1128% (0.21 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 30.79 +/- 0.94 0.000% * 0.4176% (0.79 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 4.89, residual support = 15.5: HB3 LYS+ 112 - HN ASP- 113 3.85 +/- 0.15 85.390% * 60.3462% (0.76 4.85 15.53) = 94.825% kept HD2 LYS+ 112 - HN ASP- 113 6.11 +/- 0.48 7.185% * 39.0754% (0.41 5.78 15.53) = 5.167% kept QG2 VAL 107 - HN ASP- 113 5.88 +/- 0.36 7.147% * 0.0550% (0.17 0.02 0.02) = 0.007% QG2 THR 94 - HN ASP- 113 10.11 +/- 0.39 0.268% * 0.2409% (0.74 0.02 0.02) = 0.001% HG13 ILE 103 - HN ASP- 113 17.99 +/- 0.34 0.008% * 0.1684% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 24.77 +/- 0.42 0.001% * 0.1142% (0.35 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.48, residual support = 21.7: O HA ASP- 113 - HN GLU- 114 3.64 +/- 0.01 99.635% * 98.1314% (1.00 3.48 21.67) = 99.999% kept HA ILE 56 - HN GLU- 114 10.04 +/- 0.18 0.227% * 0.3433% (0.61 0.02 0.02) = 0.001% HA PHE 59 - HN GLU- 114 11.25 +/- 0.20 0.115% * 0.3433% (0.61 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 114 16.29 +/- 0.17 0.012% * 0.2755% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.79 +/- 0.27 0.003% * 0.4532% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 17.94 +/- 0.44 0.007% * 0.0873% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 25.97 +/- 0.42 0.001% * 0.3661% (0.65 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 690 (2.68, 8.16, 121.97 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.48, residual support = 21.7: QB ASP- 113 - HN GLU- 114 2.41 +/- 0.16 99.997% * 99.8674% (0.97 3.48 21.67) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 14.13 +/- 0.46 0.003% * 0.1326% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.68, residual support = 40.4: QG GLU- 114 - HN GLU- 114 1.93 +/- 0.27 99.997% * 97.8594% (0.84 4.68 40.37) = 100.000% kept HG2 MET 92 - HN GLU- 114 12.78 +/- 1.77 0.002% * 0.3829% (0.76 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 114 14.32 +/- 0.50 0.001% * 0.4911% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 23.77 +/- 0.43 0.000% * 0.4493% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 31.89 +/- 0.61 0.000% * 0.3829% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.23 +/- 0.43 0.000% * 0.4346% (0.87 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.01, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 3.89, residual support = 21.7: HB2 LYS+ 111 - HN GLU- 114 2.63 +/- 0.26 51.381% * 50.9376% (0.90 3.89 5.14) = 53.101% kept O QB GLU- 114 - HN GLU- 114 2.64 +/- 0.18 48.619% * 47.5442% (0.84 3.90 40.37) = 46.899% kept HB2 GLN 17 - HN GLU- 114 23.50 +/- 0.51 0.000% * 0.2762% (0.95 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 23.74 +/- 0.76 0.000% * 0.2762% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 23.00 +/- 0.43 0.000% * 0.2232% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 23.25 +/- 0.50 0.000% * 0.2006% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.73 +/- 0.32 0.000% * 0.1771% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.39 +/- 0.39 0.000% * 0.2920% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.12 +/- 0.60 0.000% * 0.0728% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 1.45, residual support = 5.14: HB3 LYS+ 111 - HN GLU- 114 3.50 +/- 0.27 99.744% * 93.0872% (0.92 1.45 5.14) = 99.997% kept HB3 LYS+ 121 - HN GLU- 114 10.87 +/- 0.67 0.127% * 1.3644% (0.98 0.02 0.02) = 0.002% HD2 LYS+ 121 - HN GLU- 114 11.78 +/- 1.29 0.098% * 0.5722% (0.41 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 16.28 +/- 0.77 0.011% * 1.1146% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.63 +/- 0.30 0.007% * 1.3644% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 17.44 +/- 0.56 0.007% * 1.2483% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 20.45 +/- 0.78 0.003% * 0.4748% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.73 +/- 0.31 0.001% * 0.3870% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 27.30 +/- 1.07 0.000% * 0.3870% (0.28 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.10, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 1.59, residual support = 3.93: QG1 VAL 107 - HN GLU- 114 4.97 +/- 0.28 85.125% * 40.7298% (0.84 1.53 4.60) = 81.446% kept HD3 LYS+ 112 - HN GLU- 114 6.89 +/- 0.34 13.593% * 58.0816% (0.98 1.85 1.01) = 18.546% kept HG13 ILE 119 - HN GLU- 114 10.06 +/- 0.27 1.268% * 0.2628% (0.41 0.02 0.02) = 0.008% QG1 VAL 24 - HN GLU- 114 23.17 +/- 1.13 0.009% * 0.6392% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 24.74 +/- 0.56 0.006% * 0.2866% (0.45 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 2 structures by 0.01 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.83, residual support = 14.9: O HA GLU- 100 - HN GLY 101 2.94 +/- 0.33 99.961% * 96.9705% (0.57 3.83 14.89) = 100.000% kept HA GLN 30 - HN GLY 101 12.13 +/- 1.10 0.032% * 0.5418% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 15.27 +/- 0.67 0.007% * 0.5418% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 27.07 +/- 0.73 0.000% * 0.8621% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 25.69 +/- 0.67 0.000% * 0.6136% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.43 +/- 0.65 0.000% * 0.4700% (0.53 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.4: O HA2 GLY 101 - HN GLY 101 2.91 +/- 0.03 99.992% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 14.42 +/- 0.97 0.008% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.72 +/- 0.48 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 74.5: O HA GLU- 100 - HN GLU- 100 2.24 +/- 0.10 99.992% * 98.1590% (0.57 6.39 74.49) = 100.000% kept HA GLN 30 - HN GLU- 100 10.93 +/- 0.48 0.008% * 0.3293% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 16.86 +/- 0.48 0.001% * 0.3293% (0.61 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 25.11 +/- 0.29 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 26.90 +/- 0.40 0.000% * 0.5239% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.86 +/- 0.30 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 4.32, residual support = 74.5: HG3 GLU- 100 - HN GLU- 100 2.67 +/- 0.36 99.941% * 97.4524% (0.69 4.32 74.49) = 100.000% kept QB GLN 32 - HN GLU- 100 9.85 +/- 0.43 0.053% * 0.6431% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 16.60 +/- 0.60 0.003% * 0.6431% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 18.18 +/- 0.67 0.001% * 0.6206% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.01 +/- 1.46 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 24.32 +/- 3.18 0.000% * 0.1298% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 25.28 +/- 0.32 0.000% * 0.1824% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 26.22 +/- 0.35 0.000% * 0.1824% (0.28 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.6, residual support = 39.6: HB2 LYS+ 99 - HN GLU- 100 4.43 +/- 0.07 99.736% * 99.1244% (0.73 5.60 39.56) = 99.999% kept HB VAL 43 - HN GLU- 100 12.24 +/- 0.64 0.240% * 0.4069% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 22.96 +/- 0.56 0.005% * 0.3723% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 18.47 +/- 0.39 0.019% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.35, residual support = 39.6: HG2 LYS+ 99 - HN GLU- 100 3.03 +/- 0.28 97.338% * 98.3852% (0.90 6.35 39.56) = 99.991% kept HG2 LYS+ 38 - HN GLU- 100 5.68 +/- 0.57 2.514% * 0.3335% (0.97 0.02 0.02) = 0.009% HB2 LEU 31 - HN GLU- 100 9.32 +/- 0.43 0.127% * 0.1956% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 15.49 +/- 0.42 0.007% * 0.3269% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 16.29 +/- 0.58 0.005% * 0.1067% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.31 +/- 0.34 0.002% * 0.2096% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.42 +/- 0.50 0.004% * 0.0769% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 18.73 +/- 0.67 0.002% * 0.1421% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.47 +/- 0.64 0.000% * 0.2235% (0.65 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.73, residual support = 171.5: O HB2 LYS+ 99 - HN LYS+ 99 3.11 +/- 0.17 99.838% * 98.8532% (0.99 4.73 171.55) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.41 +/- 0.63 0.079% * 0.3987% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.10 +/- 0.64 0.057% * 0.0262% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 21.56 +/- 0.61 0.001% * 0.4131% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 19.94 +/- 0.61 0.002% * 0.2386% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 14.86 +/- 0.81 0.010% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.10 +/- 0.99 0.009% * 0.0157% (0.04 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.87 +/- 0.46 0.004% * 0.0271% (0.06 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.566, support = 3.61, residual support = 15.8: QB LEU 98 - HN LYS+ 99 2.88 +/- 0.16 99.029% * 93.1624% (0.57 3.61 15.76) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.57 +/- 1.31 0.032% * 0.7915% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 8.46 +/- 0.75 0.189% * 0.0538% (0.06 0.02 1.55) = 0.000% HB3 LEU 67 - HN LYS+ 99 12.71 +/- 0.51 0.015% * 0.4091% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 11.05 +/- 0.70 0.033% * 0.1408% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 30 7.16 +/- 0.38 0.494% * 0.0092% (0.01 0.02 4.29) = 0.000% HG LEU 80 - HN GLN 30 10.06 +/- 0.75 0.062% * 0.0480% (0.05 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 16.36 +/- 0.94 0.003% * 0.8183% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 10.75 +/- 0.49 0.040% * 0.0579% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 17.28 +/- 1.20 0.002% * 0.8806% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.33 +/- 0.50 0.049% * 0.0339% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 17.75 +/- 0.86 0.002% * 0.7307% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 18.02 +/- 0.32 0.002% * 0.7622% (0.84 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.13 +/- 0.33 0.002% * 0.7622% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.70 +/- 0.45 0.024% * 0.0501% (0.05 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.32 +/- 0.18 0.002% * 0.5535% (0.61 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.91 +/- 0.88 0.003% * 0.2537% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.26 +/- 1.93 0.001% * 0.2816% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 15.53 +/- 2.03 0.007% * 0.0185% (0.02 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.55 +/- 0.44 0.003% * 0.0364% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.63 +/- 0.80 0.003% * 0.0269% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.15 +/- 0.37 0.001% * 0.0501% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 22.42 +/- 1.23 0.000% * 0.0520% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 20.45 +/- 0.52 0.001% * 0.0167% (0.02 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 3.12, residual support = 18.3: QD2 LEU 104 - HN LYS+ 99 3.07 +/- 0.47 84.220% * 46.4884% (0.80 2.96 18.86) = 83.161% kept QD1 LEU 98 - HN LYS+ 99 4.43 +/- 0.59 14.964% * 52.9802% (0.69 3.93 15.76) = 16.839% kept QD1 ILE 19 - HN GLN 30 7.56 +/- 0.86 0.678% * 0.0167% (0.04 0.02 1.55) = 0.000% QD1 ILE 19 - HN LYS+ 99 13.85 +/- 0.76 0.014% * 0.2540% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.61 +/- 0.36 0.063% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.44 +/- 0.74 0.011% * 0.0874% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.50 +/- 0.71 0.003% * 0.1212% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 14.37 +/- 0.69 0.009% * 0.0207% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 12.20 +/- 0.40 0.027% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 14.00 +/- 0.45 0.012% * 0.0080% (0.02 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.14, residual support = 18.9: QD1 LEU 104 - HN LYS+ 99 4.29 +/- 0.22 48.211% * 97.4202% (0.87 4.14 18.86) = 99.959% kept QD1 LEU 73 - HN GLN 30 4.28 +/- 0.23 48.220% * 0.0309% (0.06 0.02 4.29) = 0.032% QD1 LEU 73 - HN LYS+ 99 9.15 +/- 0.43 0.547% * 0.4701% (0.87 0.02 0.02) = 0.005% QD1 LEU 63 - HN LYS+ 99 11.38 +/- 0.36 0.139% * 0.4701% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 7.93 +/- 0.54 1.364% * 0.0353% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 11.62 +/- 0.87 0.134% * 0.1507% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 8.12 +/- 0.57 1.189% * 0.0146% (0.03 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 13.03 +/- 0.54 0.065% * 0.2228% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.19 +/- 0.87 0.026% * 0.5372% (0.99 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.56 +/- 0.31 0.021% * 0.5408% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 14.15 +/- 0.53 0.038% * 0.0309% (0.06 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 15.22 +/- 0.45 0.024% * 0.0309% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 16.24 +/- 0.77 0.017% * 0.0099% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.13 +/- 0.40 0.004% * 0.0355% (0.07 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 3 structures by 0.05 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.0, residual support = 10.8: HB3 PHE 97 - HN LEU 98 3.46 +/- 0.14 99.704% * 97.5283% (0.65 4.00 10.80) = 99.998% kept HB2 GLU- 100 - HN LEU 98 9.47 +/- 0.48 0.246% * 0.6755% (0.90 0.02 0.02) = 0.002% QG GLN 32 - HN LEU 98 12.99 +/- 0.47 0.037% * 0.3963% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 17.87 +/- 0.43 0.005% * 0.6291% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 18.29 +/- 0.16 0.005% * 0.6031% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 19.73 +/- 0.22 0.003% * 0.1677% (0.22 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.667, support = 5.02, residual support = 30.2: HB VAL 41 - HN LEU 98 3.61 +/- 1.35 71.435% * 65.6381% (0.65 5.45 31.00) = 86.839% kept HG12 ILE 103 - HN LEU 98 5.46 +/- 0.77 22.008% * 32.2415% (0.80 2.16 24.90) = 13.142% kept HB3 ASP- 105 - HN LEU 98 6.34 +/- 0.15 3.499% * 0.1668% (0.45 0.02 4.92) = 0.011% HB ILE 103 - HN LEU 98 7.29 +/- 0.23 1.696% * 0.1958% (0.53 0.02 24.90) = 0.006% QB LYS+ 106 - HN LEU 98 7.87 +/- 0.53 1.166% * 0.0736% (0.20 0.02 0.02) = 0.002% QB LYS+ 33 - HN LEU 98 11.44 +/- 0.31 0.100% * 0.1269% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.76 +/- 0.36 0.051% * 0.1668% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 15.91 +/- 0.54 0.015% * 0.2107% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 17.84 +/- 0.57 0.007% * 0.3647% (0.98 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.34 +/- 0.32 0.002% * 0.3647% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.17 +/- 0.30 0.008% * 0.0828% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 17.90 +/- 0.26 0.006% * 0.0828% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 18.47 +/- 0.72 0.005% * 0.1035% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 24.96 +/- 0.35 0.001% * 0.1811% (0.49 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 4 structures by 0.04 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 4.84, residual support = 76.1: O QB LEU 98 - HN LEU 98 3.08 +/- 0.15 97.115% * 96.9284% (0.84 4.84 76.15) = 99.997% kept HB VAL 42 - HN LEU 98 5.75 +/- 0.40 2.620% * 0.0839% (0.18 0.02 0.48) = 0.002% HD3 LYS+ 121 - HN LEU 98 10.47 +/- 1.23 0.088% * 0.4780% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 10.05 +/- 0.36 0.086% * 0.1067% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.10 +/- 0.33 0.011% * 0.4749% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 13.47 +/- 0.98 0.016% * 0.3099% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 14.89 +/- 1.18 0.008% * 0.4696% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.41 +/- 0.50 0.024% * 0.1067% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 14.93 +/- 0.36 0.008% * 0.2712% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.81 +/- 0.16 0.012% * 0.1634% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 15.07 +/- 0.80 0.008% * 0.2521% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.01 +/- 1.58 0.002% * 0.2712% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 17.39 +/- 0.61 0.003% * 0.0839% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.88, residual support = 11.3: QD2 LEU 40 - HN LEU 98 2.51 +/- 0.25 97.304% * 98.4200% (0.97 4.88 11.35) = 99.994% kept QG2 ILE 103 - HN LEU 98 5.49 +/- 0.34 1.044% * 0.3626% (0.87 0.02 24.90) = 0.004% QD1 ILE 103 - HN LEU 98 5.97 +/- 0.83 1.427% * 0.0827% (0.20 0.02 24.90) = 0.001% QD1 LEU 67 - HN LEU 98 7.44 +/- 0.49 0.173% * 0.3954% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN LEU 98 9.49 +/- 0.22 0.038% * 0.1162% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 11.73 +/- 0.48 0.011% * 0.3036% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 14.93 +/- 0.44 0.002% * 0.3195% (0.76 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 711 (0.73, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.332, support = 4.2, residual support = 67.3: QD1 LEU 98 - HN LEU 98 3.40 +/- 0.45 52.080% * 59.5149% (0.38 4.59 76.15) = 83.292% kept QG1 VAL 41 - HN LEU 98 3.71 +/- 0.24 30.286% * 15.5564% (0.15 2.92 31.00) = 12.661% kept QD2 LEU 104 - HN LEU 98 5.27 +/- 0.62 6.358% * 23.3445% (0.99 0.68 6.33) = 3.989% QG1 VAL 43 - HN LEU 98 4.52 +/- 0.72 11.172% * 0.1920% (0.28 0.02 0.02) = 0.058% QD1 ILE 19 - HN LEU 98 11.42 +/- 0.83 0.040% * 0.6374% (0.92 0.02 0.02) = 0.001% QG2 VAL 18 - HN LEU 98 11.02 +/- 0.78 0.050% * 0.3361% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.09 +/- 0.73 0.012% * 0.4188% (0.61 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.238, support = 5.05, residual support = 45.6: QG2 VAL 41 - HN LEU 98 3.70 +/- 0.32 45.655% * 64.3927% (0.28 5.24 31.00) = 67.451% kept QD2 LEU 98 - HN LEU 98 3.70 +/- 0.31 44.345% * 31.9085% (0.15 4.68 76.15) = 32.465% kept QD1 LEU 104 - HN LEU 98 5.06 +/- 0.39 8.062% * 0.2728% (0.31 0.02 6.33) = 0.050% QD1 LEU 73 - HN LEU 98 6.88 +/- 0.40 1.137% * 0.7928% (0.90 0.02 0.02) = 0.021% QD1 LEU 63 - HN LEU 98 8.11 +/- 0.34 0.418% * 0.7928% (0.90 0.02 0.02) = 0.008% QD2 LEU 63 - HN LEU 98 8.75 +/- 0.83 0.295% * 0.7384% (0.84 0.02 0.02) = 0.005% QD2 LEU 115 - HN LEU 98 12.57 +/- 0.29 0.029% * 0.5005% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 13.14 +/- 0.83 0.023% * 0.4651% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 12.55 +/- 1.32 0.035% * 0.1364% (0.15 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.99, 8.40, 123.79 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.83, residual support = 62.5: O HB2 PHE 97 - HN PHE 97 2.30 +/- 0.07 99.441% * 98.7233% (0.95 4.83 62.54) = 99.999% kept QE LYS+ 106 - HN PHE 97 5.85 +/- 0.75 0.498% * 0.2273% (0.53 0.02 11.91) = 0.001% QE LYS+ 99 - HN PHE 97 9.04 +/- 0.51 0.029% * 0.2621% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 10.02 +/- 0.91 0.020% * 0.0757% (0.18 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 11.02 +/- 0.61 0.009% * 0.1474% (0.34 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 13.89 +/- 0.63 0.002% * 0.4170% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.53 +/- 0.47 0.001% * 0.1474% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.62, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.6, residual support = 45.3: HG2 MET 96 - HN PHE 97 3.34 +/- 0.75 99.990% * 99.8228% (0.98 5.60 45.30) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.80 +/- 0.27 0.010% * 0.1772% (0.49 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.18, residual support = 62.5: O HB3 PHE 97 - HN PHE 97 3.53 +/- 0.04 96.697% * 96.5012% (0.34 5.18 62.54) = 99.989% kept HB VAL 107 - HN PHE 97 6.33 +/- 0.47 3.224% * 0.3036% (0.28 0.02 2.49) = 0.010% HB2 GLU- 100 - HN PHE 97 12.75 +/- 0.70 0.047% * 0.6623% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 16.17 +/- 0.62 0.011% * 0.9120% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 15.20 +/- 0.22 0.015% * 0.5315% (0.49 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 17.90 +/- 0.42 0.006% * 1.0894% (1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 716 (2.24, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.564, support = 5.07, residual support = 51.1: HB2 MET 96 - HN PHE 97 4.06 +/- 0.05 74.348% * 35.2411% (0.31 6.07 45.30) = 62.011% kept HB2 ASP- 105 - HN PHE 97 4.92 +/- 0.38 25.354% * 63.3069% (0.98 3.44 60.56) = 37.988% kept HG2 GLU- 100 - HN PHE 97 13.18 +/- 0.43 0.065% * 0.2873% (0.76 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 97 11.94 +/- 0.28 0.115% * 0.1545% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 16.84 +/- 0.48 0.015% * 0.3371% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 12.81 +/- 0.70 0.082% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.26 +/- 0.37 0.013% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.27 +/- 0.40 0.009% * 0.3010% (0.80 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 45.3: HB3 MET 96 - HN PHE 97 4.38 +/- 0.11 99.649% * 91.3871% (0.15 6.07 45.30) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.28 +/- 0.37 0.131% * 1.4161% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 15.20 +/- 0.59 0.060% * 1.6916% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 14.32 +/- 0.22 0.083% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.88 +/- 0.52 0.045% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 17.58 +/- 0.23 0.024% * 1.9115% (0.98 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.05 +/- 1.13 0.007% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.70 +/- 2.32 0.001% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.623, support = 1.81, residual support = 2.27: QG2 ILE 103 - HN PHE 97 3.47 +/- 0.37 88.642% * 49.6736% (0.61 1.86 2.28) = 89.531% kept QD2 LEU 40 - HN PHE 97 5.05 +/- 0.21 10.672% * 48.2052% (0.76 1.43 2.18) = 10.461% kept QD1 LEU 67 - HN PHE 97 8.54 +/- 0.66 0.512% * 0.6396% (0.73 0.02 0.02) = 0.007% HB VAL 75 - HN PHE 97 11.12 +/- 0.48 0.094% * 0.8333% (0.95 0.02 0.02) = 0.002% QD1 ILE 119 - HN PHE 97 11.84 +/- 0.24 0.064% * 0.2196% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 97 14.98 +/- 0.40 0.016% * 0.4288% (0.49 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.0, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.63 +/- 0.04 99.025% * 95.7137% (0.24 4.00 11.99) = 99.989% kept HB3 TRP 87 - HN MET 96 7.94 +/- 0.30 0.930% * 1.0877% (0.54 0.02 0.02) = 0.011% HG3 GLN 116 - HN MET 96 15.71 +/- 0.33 0.015% * 0.9352% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.42 +/- 0.43 0.026% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.99 +/- 0.61 0.004% * 1.8832% (0.93 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 720 (2.21, 9.32, 123.66 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 4.05, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.66 +/- 0.10 99.822% * 98.0818% (0.94 4.05 115.51) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.01 +/- 0.38 0.143% * 0.2176% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.62 +/- 0.24 0.015% * 0.3524% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.05 +/- 0.38 0.007% * 0.3333% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.60 +/- 0.56 0.004% * 0.3139% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.99 +/- 0.65 0.002% * 0.3708% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.57 +/- 0.44 0.006% * 0.0749% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 18.98 +/- 0.47 0.001% * 0.2553% (0.50 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 721 (1.94, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 3.97, residual support = 115.5: O HB3 MET 96 - HN MET 96 2.71 +/- 0.11 99.946% * 97.5401% (0.57 3.97 115.51) = 100.000% kept HB2 LEU 40 - HN MET 96 11.50 +/- 0.38 0.018% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.44 +/- 0.94 0.020% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 11.92 +/- 0.35 0.014% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.90 +/- 0.31 0.001% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.60 +/- 1.15 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 28.93 +/- 2.25 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.187, support = 1.5, residual support = 16.4: HB VAL 43 - HN MET 96 3.44 +/- 0.41 99.519% * 76.2797% (0.19 1.50 16.41) = 99.982% kept HB2 LEU 71 - HN MET 96 11.50 +/- 0.36 0.089% * 4.4580% (0.82 0.02 0.02) = 0.005% HG2 PRO 93 - HN MET 96 10.64 +/- 0.25 0.146% * 2.5016% (0.46 0.02 0.02) = 0.005% QB LYS+ 102 - HN MET 96 12.44 +/- 0.24 0.056% * 3.7319% (0.69 0.02 0.02) = 0.003% HB2 LYS+ 99 - HN MET 96 11.51 +/- 0.51 0.095% * 1.4289% (0.26 0.02 0.02) = 0.002% QB LYS+ 65 - HN MET 96 14.20 +/- 0.28 0.025% * 4.2927% (0.79 0.02 0.02) = 0.001% QB LYS+ 66 - HN MET 96 13.07 +/- 0.36 0.041% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.45 +/- 0.35 0.011% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 15.04 +/- 0.67 0.018% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 1 structures by 0.01 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.42, residual support = 1.64: QG2 THR 94 - HN MET 96 4.06 +/- 0.23 97.276% * 95.0784% (0.85 1.42 1.64) = 99.988% kept HG12 ILE 89 - HN MET 96 7.59 +/- 0.10 2.423% * 0.3326% (0.21 0.02 6.00) = 0.009% HB3 LEU 71 - HN MET 96 12.29 +/- 0.64 0.144% * 1.4133% (0.89 0.02 0.02) = 0.002% HD2 LYS+ 112 - HN MET 96 15.61 +/- 0.71 0.033% * 1.4644% (0.93 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 15.23 +/- 0.29 0.036% * 1.2959% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.21 +/- 0.44 0.088% * 0.4154% (0.26 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 3.60 +/- 0.66 97.817% * 96.6032% (0.76 2.96 16.41) = 99.985% kept QG2 VAL 18 - HN MET 96 9.25 +/- 0.73 0.539% * 0.7874% (0.91 0.02 0.02) = 0.004% QG1 VAL 41 - HN MET 96 8.46 +/- 0.23 0.769% * 0.4949% (0.57 0.02 0.02) = 0.004% QG2 THR 46 - HN MET 96 9.44 +/- 0.66 0.463% * 0.8141% (0.94 0.02 0.02) = 0.004% QD2 LEU 104 - HN MET 96 9.95 +/- 0.49 0.290% * 0.5925% (0.69 0.02 0.02) = 0.002% QD1 ILE 19 - HN MET 96 11.90 +/- 0.82 0.122% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.643, support = 0.0189, residual support = 0.0636: QD1 LEU 63 - HN MET 96 6.39 +/- 0.21 24.121% * 19.4267% (0.85 0.02 0.02) = 46.073% kept QD1 LEU 73 - HN MET 96 7.69 +/- 0.31 7.935% * 19.4267% (0.85 0.02 0.02) = 15.156% kept QG2 VAL 41 - HN MET 96 6.50 +/- 0.27 22.013% * 6.0227% (0.26 0.02 0.02) = 13.035% kept QD2 LEU 98 - HN MET 96 6.08 +/- 0.53 34.312% * 3.3423% (0.15 0.02 0.42) = 11.275% kept QD2 LEU 63 - HN MET 96 8.27 +/- 0.34 5.162% * 18.0932% (0.79 0.02 0.02) = 9.183% kept QD2 LEU 115 - HN MET 96 9.59 +/- 0.28 2.104% * 12.2638% (0.54 0.02 0.02) = 2.537% QD1 LEU 104 - HN MET 96 9.86 +/- 0.30 1.781% * 6.6858% (0.29 0.02 0.02) = 1.171% QD2 LEU 80 - HN MET 96 11.17 +/- 0.74 0.914% * 11.3966% (0.50 0.02 0.02) = 1.024% QD1 LEU 80 - HN MET 96 10.25 +/- 1.22 1.658% * 3.3423% (0.15 0.02 0.02) = 0.545% Distance limit 4.87 A violated in 17 structures by 0.21 A, eliminated. Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 1.5, residual support = 6.0: QD1 ILE 89 - HN MET 96 4.46 +/- 0.07 95.625% * 98.9263% (0.72 1.50 6.00) = 99.975% kept QG2 VAL 83 - HN MET 96 8.35 +/- 0.24 2.268% * 0.8401% (0.46 0.02 0.02) = 0.020% QD2 LEU 31 - HN MET 96 8.45 +/- 0.28 2.108% * 0.2336% (0.13 0.02 0.02) = 0.005% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.86, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.48 +/- 0.08 100.000% *100.0000% (0.87 3.86 73.49) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.19, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.61 +/- 0.04 99.891% * 99.3260% (0.98 4.19 73.49) = 100.000% kept HG2 GLN 116 - HN PHE 95 11.36 +/- 0.54 0.108% * 0.4573% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 23.60 +/- 0.59 0.001% * 0.2167% (0.45 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.24, residual support = 40.9: HB VAL 107 - HN PHE 95 2.31 +/- 0.56 99.667% * 98.3869% (0.99 3.24 40.87) = 99.999% kept HB3 PHE 45 - HN PHE 95 7.45 +/- 0.25 0.247% * 0.4207% (0.69 0.02 1.89) = 0.001% QE LYS+ 112 - HN PHE 95 9.49 +/- 0.58 0.083% * 0.4207% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 95 16.19 +/- 0.44 0.002% * 0.2299% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.30 +/- 0.70 0.001% * 0.4207% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 23.23 +/- 0.56 0.000% * 0.1212% (0.20 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 4.04, residual support = 16.2: QG2 THR 94 - HN PHE 95 2.30 +/- 0.19 71.024% * 82.3258% (0.87 4.08 14.18) = 92.423% kept QG2 VAL 107 - HN PHE 95 2.75 +/- 0.33 28.952% * 16.5563% (0.20 3.59 40.87) = 7.577% kept HG13 ILE 103 - HN PHE 95 9.69 +/- 0.35 0.015% * 0.2824% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 11.55 +/- 0.35 0.005% * 0.4175% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 12.19 +/- 0.62 0.003% * 0.2266% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.23 +/- 0.59 0.001% * 0.1914% (0.41 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.75 +/- 0.15 99.841% * 93.8031% (0.65 3.08 25.27) = 99.999% kept HD2 PRO 52 - HN THR 94 9.17 +/- 0.49 0.080% * 0.3213% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.60 +/- 0.28 0.018% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 12.15 +/- 0.39 0.014% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.85 +/- 0.16 0.010% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 11.14 +/- 0.55 0.023% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.55 +/- 0.30 0.007% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 18.22 +/- 0.44 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.85 +/- 0.29 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.58 +/- 0.43 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.55 +/- 0.41 0.001% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.56 +/- 0.39 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.2: HB2 PHE 45 - HN THR 94 2.42 +/- 0.30 99.975% * 98.8926% (0.95 2.96 27.17) = 100.000% kept QE LYS+ 111 - HN THR 94 10.62 +/- 0.65 0.017% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.31 +/- 0.37 0.007% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 1.5, residual support = 27.2: HB3 PHE 45 - HN THR 94 3.72 +/- 0.34 95.243% * 91.6934% (0.57 1.50 27.17) = 99.973% kept HB VAL 107 - HN THR 94 6.53 +/- 0.57 4.039% * 0.4274% (0.20 0.02 0.02) = 0.020% QE LYS+ 112 - HN THR 94 10.23 +/- 0.56 0.263% * 1.2226% (0.57 0.02 0.02) = 0.004% HG3 MET 96 - HN THR 94 9.44 +/- 0.29 0.387% * 0.6004% (0.28 0.02 1.64) = 0.003% HB3 ASP- 86 - HN THR 94 14.61 +/- 0.34 0.029% * 2.1403% (0.99 0.02 0.02) = 0.001% HB3 ASP- 62 - HN THR 94 14.31 +/- 0.43 0.035% * 1.4833% (0.69 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 22.31 +/- 0.55 0.002% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.23 +/- 1.17 0.001% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.3, residual support = 15.4: O HB2 PRO 93 - HN THR 94 3.90 +/- 0.11 96.778% * 97.7921% (0.98 4.30 15.36) = 99.993% kept HG3 PRO 52 - HN THR 94 7.20 +/- 0.25 2.495% * 0.1908% (0.41 0.02 0.02) = 0.005% HB VAL 108 - HN THR 94 9.37 +/- 0.27 0.515% * 0.3189% (0.69 0.02 0.02) = 0.002% HB2 ARG+ 54 - HN THR 94 13.65 +/- 0.32 0.054% * 0.3548% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.57 +/- 0.36 0.090% * 0.1908% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.86 +/- 0.28 0.032% * 0.2081% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.49 +/- 0.48 0.017% * 0.2081% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.45 +/- 0.62 0.012% * 0.0919% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.27 +/- 0.50 0.003% * 0.1742% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 24.15 +/- 0.80 0.002% * 0.2260% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 32.07 +/- 2.79 0.000% * 0.2442% (0.53 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.36, 8.03, 115.19 ppm): 16 chemical-shift based assignments, quality = 0.896, support = 2.73, residual support = 15.4: O HB3 PRO 93 - HN THR 94 3.54 +/- 0.16 92.386% * 93.6238% (0.90 2.74 15.36) = 99.963% kept HB3 ASP- 44 - HN THR 94 5.76 +/- 0.42 5.839% * 0.3715% (0.49 0.02 0.02) = 0.025% QB ALA 84 - HN THR 94 7.32 +/- 0.23 1.249% * 0.6621% (0.87 0.02 0.02) = 0.010% HG3 LYS+ 106 - HN THR 94 11.77 +/- 0.87 0.078% * 0.6621% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.44 +/- 0.30 0.086% * 0.4321% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 12.11 +/- 0.91 0.062% * 0.5833% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 12.32 +/- 0.34 0.053% * 0.4938% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 12.85 +/- 0.39 0.043% * 0.5833% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.58 +/- 0.31 0.081% * 0.2865% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.38 +/- 1.43 0.102% * 0.2122% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 18.00 +/- 0.91 0.006% * 0.4321% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 19.83 +/- 1.13 0.003% * 0.5243% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 21.12 +/- 0.54 0.002% * 0.4938% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.76 +/- 0.45 0.006% * 0.1337% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.37 +/- 0.39 0.002% * 0.3715% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 24.74 +/- 0.95 0.001% * 0.1337% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.51, residual support = 25.3: QG2 THR 94 - HN THR 94 3.78 +/- 0.13 97.901% * 94.3491% (0.34 3.51 25.27) = 99.973% kept HG12 ILE 89 - HN THR 94 7.50 +/- 0.33 1.656% * 1.2032% (0.76 0.02 5.50) = 0.022% HG3 LYS+ 111 - HN THR 94 9.93 +/- 0.36 0.314% * 1.3150% (0.84 0.02 0.02) = 0.004% HD2 LYS+ 112 - HN THR 94 13.42 +/- 0.45 0.052% * 1.1432% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.30 +/- 0.36 0.054% * 0.4859% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 17.09 +/- 0.73 0.012% * 1.2606% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 17.54 +/- 1.17 0.011% * 0.2429% (0.15 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 3.76 +/- 0.37 99.894% * 99.1801% (0.90 0.75 5.50) = 99.999% kept QG1 VAL 83 - HN THR 94 12.02 +/- 0.27 0.106% * 0.8199% (0.28 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.135, support = 3.74, residual support = 61.7: HG3 MET 92 - HN MET 92 3.52 +/- 0.39 96.737% * 80.3744% (0.14 3.74 61.75) = 99.884% kept QG GLN 90 - HN MET 92 6.67 +/- 0.43 3.191% * 2.7520% (0.87 0.02 0.02) = 0.113% HB2 ASP- 44 - HN MET 92 12.72 +/- 0.44 0.057% * 3.1098% (0.98 0.02 0.02) = 0.002% HB3 PHE 72 - HN MET 92 18.34 +/- 0.40 0.006% * 2.9287% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 18.40 +/- 0.41 0.006% * 1.6692% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 24.34 +/- 1.08 0.001% * 3.1726% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 25.75 +/- 1.11 0.001% * 3.0618% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 23.78 +/- 0.49 0.001% * 0.6279% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 33.98 +/- 2.19 0.000% * 2.3038% (0.73 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 61.8: O HB2 MET 92 - HN MET 92 2.99 +/- 0.43 98.614% * 97.5256% (1.00 3.65 61.75) = 99.998% kept HB3 GLN 90 - HN MET 92 6.52 +/- 0.54 1.190% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.61 +/- 0.38 0.108% * 0.3461% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 10.56 +/- 0.43 0.067% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 13.32 +/- 0.47 0.016% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 18.11 +/- 0.39 0.003% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.03 +/- 0.46 0.001% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 30.63 +/- 0.44 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 23.86 +/- 0.39 0.000% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 29.33 +/- 1.44 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 38.12 +/- 2.74 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 3.98, residual support = 61.7: O HB3 MET 92 - HN MET 92 3.90 +/- 0.23 92.344% * 95.6878% (0.57 3.98 61.75) = 99.982% kept HG3 PRO 93 - HN MET 92 6.20 +/- 0.56 6.000% * 0.1681% (0.20 0.02 1.77) = 0.011% HB ILE 89 - HN MET 92 8.12 +/- 0.32 1.156% * 0.2119% (0.25 0.02 0.02) = 0.003% QG1 ILE 56 - HN MET 92 9.81 +/- 0.31 0.369% * 0.6493% (0.76 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 14.83 +/- 1.20 0.038% * 0.7620% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 13.15 +/- 0.86 0.070% * 0.3809% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 16.28 +/- 0.35 0.018% * 0.6169% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 23.63 +/- 0.53 0.002% * 0.7843% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 24.24 +/- 0.58 0.002% * 0.5496% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 26.61 +/- 0.46 0.001% * 0.1892% (0.22 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.03, residual support = 8.95: QB ALA 91 - HN MET 92 3.06 +/- 0.30 99.575% * 96.1531% (1.00 3.03 8.95) = 99.998% kept QG2 ILE 56 - HN MET 92 7.79 +/- 0.30 0.397% * 0.4372% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 13.13 +/- 0.46 0.019% * 0.4117% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.94 +/- 0.38 0.001% * 0.6350% (1.00 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 16.70 +/- 0.55 0.004% * 0.1259% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 19.69 +/- 0.27 0.002% * 0.3098% (0.49 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 22.18 +/- 0.46 0.001% * 0.5521% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 23.79 +/- 1.32 0.001% * 0.3860% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 25.64 +/- 0.64 0.000% * 0.4372% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 31.14 +/- 0.91 0.000% * 0.5521% (0.87 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.83: HA ILE 89 - HN ALA 91 3.59 +/- 0.46 99.567% * 96.1992% (0.61 2.49 7.83) = 100.000% kept HB THR 118 - HN ALA 91 17.10 +/- 1.04 0.013% * 1.2058% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.47 +/- 0.75 0.043% * 0.2232% (0.18 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 10.07 +/- 0.70 0.296% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 14.91 +/- 0.50 0.025% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 14.90 +/- 0.71 0.025% * 0.0706% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.21 +/- 0.34 0.015% * 0.0955% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 18.31 +/- 1.76 0.012% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.66 +/- 0.64 0.001% * 0.5715% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 26.48 +/- 0.84 0.001% * 0.7732% (0.61 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.29 +/- 0.40 0.002% * 0.1490% (0.12 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 29.28 +/- 1.43 0.000% * 0.5241% (0.41 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 32.4: HB2 GLN 90 - HN ALA 91 3.98 +/- 0.21 66.340% * 98.1079% (0.73 4.96 32.39) = 99.984% kept HG3 GLU- 29 - HN TRP 27 5.51 +/- 0.30 9.928% * 0.0603% (0.11 0.02 0.02) = 0.009% HB2 GLU- 25 - HN TRP 27 4.92 +/- 0.14 18.643% * 0.0133% (0.02 0.02 0.02) = 0.004% HB3 GLU- 29 - HN TRP 27 6.32 +/- 0.18 4.228% * 0.0354% (0.07 0.02 0.02) = 0.002% HB3 GLU- 79 - HN TRP 27 8.55 +/- 0.44 0.726% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 91 12.82 +/- 1.07 0.067% * 0.1077% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 23.21 +/- 0.77 0.002% * 0.4881% (0.90 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.59 +/- 0.26 0.043% * 0.0168% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 17.00 +/- 1.52 0.013% * 0.0488% (0.09 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.71 +/- 0.62 0.002% * 0.2864% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.34 +/- 0.26 0.005% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 21.37 +/- 0.96 0.003% * 0.1077% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 27.98 +/- 0.73 0.001% * 0.5149% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.76 +/- 0.51 0.001% * 0.1357% (0.25 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 32.4: HB3 GLN 90 - HN ALA 91 3.07 +/- 0.38 89.777% * 96.1727% (0.99 4.96 32.39) = 99.993% kept HB2 MET 92 - HN ALA 91 5.23 +/- 0.73 7.301% * 0.0603% (0.15 0.02 8.95) = 0.005% QB LYS+ 81 - HN ALA 91 8.76 +/- 0.83 0.231% * 0.3773% (0.97 0.02 0.02) = 0.001% HB3 GLN 30 - HN TRP 27 5.85 +/- 0.56 2.327% * 0.0120% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 91 11.04 +/- 0.87 0.052% * 0.3698% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.20 +/- 0.50 0.147% * 0.0483% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.09 +/- 0.69 0.031% * 0.2213% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.57 +/- 0.42 0.067% * 0.0975% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 16.32 +/- 1.00 0.005% * 0.3832% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.70 +/- 0.35 0.035% * 0.0466% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 16.59 +/- 0.79 0.004% * 0.3698% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 17.28 +/- 0.40 0.003% * 0.3773% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.36 +/- 0.59 0.001% * 0.3909% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 17.59 +/- 1.61 0.004% * 0.0479% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.44 +/- 0.68 0.002% * 0.0975% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 17.29 +/- 0.73 0.003% * 0.0457% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 18.41 +/- 0.48 0.002% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 19.59 +/- 0.44 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 29.31 +/- 0.70 0.000% * 0.3609% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.34 +/- 0.21 0.002% * 0.0199% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.52 +/- 0.72 0.000% * 0.1607% (0.41 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 26.22 +/- 1.07 0.000% * 0.0975% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 23.35 +/- 0.43 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 21.94 +/- 0.36 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 25.97 +/- 0.42 0.000% * 0.0466% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 20.85 +/- 0.75 0.001% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.62 +/- 0.44 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 29.61 +/- 0.84 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.08, residual support = 12.3: O QB ALA 91 - HN ALA 91 2.30 +/- 0.16 97.048% * 95.5714% (0.92 3.08 12.31) = 99.999% kept QG2 THR 23 - HN TRP 27 4.71 +/- 0.95 2.878% * 0.0342% (0.05 0.02 1.77) = 0.001% QG2 ILE 56 - HN ALA 91 9.57 +/- 0.47 0.020% * 0.6214% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.34 +/- 0.24 0.023% * 0.0636% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 13.91 +/- 0.94 0.002% * 0.2527% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.95 +/- 0.36 0.009% * 0.0505% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 16.02 +/- 0.71 0.001% * 0.2768% (0.41 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.09 +/- 0.46 0.000% * 0.5145% (0.76 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.88 +/- 1.62 0.007% * 0.0284% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.49 +/- 0.78 0.003% * 0.0768% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.82 +/- 0.72 0.006% * 0.0312% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 20.85 +/- 0.65 0.000% * 0.6214% (0.92 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.36 +/- 0.29 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.13 +/- 0.60 0.000% * 0.4083% (0.61 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.91 +/- 0.38 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 18.95 +/- 0.54 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 22.77 +/- 1.34 0.000% * 0.2296% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 23.54 +/- 0.70 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 28.82 +/- 1.18 0.000% * 0.6717% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 17.80 +/- 1.12 0.001% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 159.3: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.992% * 96.9749% (0.18 5.16 159.26) = 100.000% kept HA LEU 71 - HN LYS+ 102 14.46 +/- 0.95 0.008% * 0.8827% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.70 +/- 1.13 0.001% * 2.1424% (1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.13, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.32 +/- 0.17 99.839% * 96.2309% (0.61 3.13 12.54) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.46 +/- 1.33 0.122% * 0.4162% (0.41 0.02 0.02) = 0.001% HA ASN 28 - HN LYS+ 102 13.50 +/- 1.45 0.025% * 0.2524% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 19.06 +/- 1.50 0.003% * 1.0034% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.37 +/- 0.48 0.003% * 0.7737% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 18.25 +/- 0.31 0.004% * 0.2815% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 20.36 +/- 1.14 0.002% * 0.3125% (0.31 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 19.31 +/- 1.49 0.003% * 0.1562% (0.15 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 25.42 +/- 0.57 0.001% * 0.5732% (0.57 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.13, residual support = 12.5: O HA2 GLY 101 - HN LYS+ 102 3.08 +/- 0.54 99.990% * 97.9837% (0.28 3.13 12.54) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 16.30 +/- 1.38 0.009% * 1.0082% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.43 +/- 0.39 0.001% * 1.0082% (0.45 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.684, support = 0.0173, residual support = 0.0173: QB GLU- 114 - HN LYS+ 102 16.20 +/- 0.41 22.698% * 12.0512% (0.84 0.02 0.02) = 27.610% kept QB GLU- 15 - HN LYS+ 102 17.16 +/- 1.33 16.416% * 13.6482% (0.95 0.02 0.02) = 22.615% kept HB ILE 19 - HN LYS+ 102 17.50 +/- 1.22 13.922% * 11.0262% (0.76 0.02 0.02) = 15.495% kept HG3 GLN 30 - HN LYS+ 102 15.98 +/- 1.58 25.426% * 3.5976% (0.25 0.02 0.02) = 9.233% kept HB3 GLU- 25 - HN LYS+ 102 21.59 +/- 1.58 4.014% * 14.4279% (1.00 0.02 0.02) = 5.846% kept HG2 PRO 68 - HN LYS+ 102 20.63 +/- 1.30 5.786% * 9.9106% (0.69 0.02 0.02) = 5.788% kept HB2 LYS+ 111 - HN LYS+ 102 22.02 +/- 0.68 3.590% * 12.9393% (0.90 0.02 0.02) = 4.689% HB3 PRO 68 - HN LYS+ 102 20.70 +/- 0.80 5.062% * 8.7509% (0.61 0.02 0.02) = 4.472% HB2 GLN 17 - HN LYS+ 102 22.42 +/- 0.94 3.086% * 13.6482% (0.95 0.02 0.02) = 4.251% Distance limit 4.81 A violated in 20 structures by 8.01 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.65, residual support = 159.3: O QB LYS+ 102 - HN LYS+ 102 2.48 +/- 0.12 99.252% * 97.6553% (0.98 4.65 159.26) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 6.10 +/- 0.46 0.516% * 0.1920% (0.45 0.02 22.53) = 0.001% HB VAL 41 - HN LYS+ 102 7.96 +/- 1.72 0.221% * 0.2597% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 12.01 +/- 1.04 0.009% * 0.3840% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 17.59 +/- 0.51 0.001% * 0.3428% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.42 +/- 0.53 0.000% * 0.3952% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 23.13 +/- 0.45 0.000% * 0.4197% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 22.39 +/- 1.09 0.000% * 0.1607% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 22.14 +/- 0.53 0.000% * 0.0953% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 27.22 +/- 0.56 0.000% * 0.0953% (0.22 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 3.93, residual support = 126.1: HG2 LYS+ 102 - HN LYS+ 102 3.75 +/- 0.31 64.660% * 62.2292% (0.28 4.41 159.26) = 79.068% kept QB LEU 98 - HN LYS+ 102 4.35 +/- 0.78 35.214% * 30.2468% (0.28 2.14 0.89) = 20.930% kept HD3 LYS+ 121 - HN LYS+ 102 13.18 +/- 1.33 0.050% * 0.5750% (0.57 0.02 0.02) = 0.001% HG LEU 73 - HN LYS+ 102 13.30 +/- 1.32 0.035% * 0.3812% (0.38 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 15.17 +/- 0.78 0.015% * 0.7762% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 18.52 +/- 1.41 0.005% * 1.0134% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 19.22 +/- 1.42 0.004% * 1.0067% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 18.57 +/- 1.67 0.004% * 0.7375% (0.73 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.83 +/- 0.43 0.003% * 1.0134% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.52 +/- 0.54 0.003% * 0.9109% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 19.06 +/- 0.92 0.004% * 0.5750% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.32 +/- 0.99 0.003% * 0.5344% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.782, support = 0.655, residual support = 0.4: QD2 LEU 104 - HN LYS+ 102 3.75 +/- 0.30 79.665% * 29.2577% (0.95 0.21 0.27) = 78.845% kept QD1 LEU 98 - HN LYS+ 102 5.74 +/- 0.92 10.169% * 60.4676% (0.18 2.35 0.89) = 20.800% kept QG1 VAL 41 - HN LYS+ 102 5.88 +/- 0.95 9.664% * 1.0023% (0.34 0.02 0.02) = 0.328% QG1 VAL 43 - HN LYS+ 102 9.34 +/- 1.12 0.466% * 1.5460% (0.53 0.02 0.02) = 0.024% QD1 ILE 19 - HN LYS+ 102 15.69 +/- 1.24 0.019% * 2.9319% (1.00 0.02 0.02) = 0.002% QG2 VAL 18 - HN LYS+ 102 16.62 +/- 1.07 0.013% * 2.2456% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.34 +/- 1.04 0.005% * 2.5489% (0.87 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.35, residual support = 39.9: O HA ILE 89 - HN GLN 90 2.71 +/- 0.36 99.973% * 98.6750% (0.61 6.35 39.94) = 100.000% kept HB3 SER 82 - HN GLN 90 11.80 +/- 0.81 0.024% * 0.0897% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 16.62 +/- 0.64 0.002% * 0.4845% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 22.55 +/- 0.85 0.000% * 0.2296% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 24.27 +/- 0.96 0.000% * 0.3106% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 27.50 +/- 1.47 0.000% * 0.2106% (0.41 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.68, residual support = 89.7: QG GLN 90 - HN GLN 90 2.52 +/- 0.32 99.880% * 97.8108% (0.90 5.68 89.75) = 100.000% kept HG3 MET 92 - HN GLN 90 8.51 +/- 0.82 0.095% * 0.2328% (0.61 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 90 11.54 +/- 1.07 0.019% * 0.2787% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 16.49 +/- 1.03 0.002% * 0.3206% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 18.54 +/- 0.49 0.001% * 0.3804% (0.99 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 15.83 +/- 0.71 0.002% * 0.0957% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 19.86 +/- 1.18 0.001% * 0.2787% (0.73 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 22.15 +/- 1.48 0.000% * 0.2328% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 23.90 +/- 1.64 0.000% * 0.2933% (0.76 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 32.13 +/- 1.79 0.000% * 0.0760% (0.20 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.59, residual support = 89.7: O HB3 GLN 90 - HN GLN 90 3.71 +/- 0.11 94.655% * 96.8629% (0.92 5.59 89.75) = 99.988% kept HB2 MET 92 - HN GLN 90 6.86 +/- 0.99 3.736% * 0.1409% (0.38 0.02 0.02) = 0.006% QB LYS+ 81 - HN GLN 90 7.89 +/- 0.81 1.235% * 0.3624% (0.97 0.02 0.02) = 0.005% QB LYS+ 106 - HN GLN 90 10.36 +/- 0.84 0.229% * 0.3681% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 12.32 +/- 0.43 0.074% * 0.3257% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 15.23 +/- 0.72 0.021% * 0.2870% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 15.28 +/- 0.70 0.020% * 0.2579% (0.69 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 17.09 +/- 1.23 0.012% * 0.1976% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 17.81 +/- 0.75 0.008% * 0.2727% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 20.26 +/- 1.04 0.004% * 0.3257% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 19.95 +/- 0.63 0.004% * 0.0836% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 26.48 +/- 0.77 0.001% * 0.2727% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 27.69 +/- 0.86 0.001% * 0.2429% (0.65 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.02 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.2, residual support = 39.9: QG2 ILE 89 - HN GLN 90 1.97 +/- 0.45 100.000% *100.0000% (0.65 7.20 39.94) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.8, residual support = 39.9: QD1 ILE 89 - HN GLN 90 4.21 +/- 0.22 94.644% * 99.5394% (0.49 5.80 39.94) = 99.990% kept QG2 VAL 83 - HN GLN 90 7.73 +/- 0.83 2.787% * 0.1759% (0.25 0.02 0.02) = 0.005% QG2 VAL 75 - HN GLN 90 8.03 +/- 1.19 2.474% * 0.1759% (0.25 0.02 0.02) = 0.005% QG2 VAL 42 - HN GLN 90 13.38 +/- 0.75 0.095% * 0.1088% (0.15 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 7.11: O HA ALA 88 - HN ILE 89 3.12 +/- 0.16 95.896% * 97.1626% (0.99 4.12 7.11) = 99.995% kept QB SER 85 - HN ILE 89 5.32 +/- 0.27 4.003% * 0.1060% (0.22 0.02 0.02) = 0.005% HB2 SER 82 - HN ILE 89 10.29 +/- 0.35 0.078% * 0.3080% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 15.34 +/- 0.47 0.007% * 0.4130% (0.87 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 15.84 +/- 0.61 0.006% * 0.4595% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.16 +/- 0.54 0.002% * 0.4667% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.42 +/- 0.30 0.002% * 0.2696% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 19.20 +/- 0.36 0.002% * 0.2505% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 22.02 +/- 0.46 0.001% * 0.1787% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 20.90 +/- 0.27 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 21.01 +/- 0.24 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 24.74 +/- 0.29 0.000% * 0.1324% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 25.74 +/- 0.47 0.000% * 0.1060% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.99, residual support = 215.0: O HA ILE 89 - HN ILE 89 2.90 +/- 0.02 99.994% * 98.3539% (0.34 5.99 214.97) = 100.000% kept HB THR 118 - HN ILE 89 17.06 +/- 0.35 0.002% * 0.6988% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 16.97 +/- 0.19 0.002% * 0.2143% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 22.48 +/- 0.79 0.000% * 0.3283% (0.34 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 21.01 +/- 0.64 0.001% * 0.2143% (0.22 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 27.45 +/- 1.72 0.000% * 0.1905% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.56, residual support = 215.0: O HB ILE 89 - HN ILE 89 2.71 +/- 0.07 99.847% * 98.9013% (0.45 5.56 214.97) = 99.999% kept HB VAL 43 - HN ILE 89 8.96 +/- 0.55 0.082% * 0.4172% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.41 +/- 0.76 0.070% * 0.3555% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 17.90 +/- 0.38 0.001% * 0.3260% (0.41 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.75, residual support = 215.0: HG12 ILE 89 - HN ILE 89 1.94 +/- 0.09 99.927% * 97.9109% (0.76 5.75 214.97) = 100.000% kept QB ALA 91 - HN ILE 89 6.81 +/- 0.97 0.071% * 0.1376% (0.31 0.02 7.83) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.93 +/- 0.70 0.001% * 0.3867% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 14.80 +/- 0.62 0.001% * 0.3062% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 19.73 +/- 1.17 0.000% * 0.3998% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 19.59 +/- 0.44 0.000% * 0.3724% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 20.24 +/- 0.54 0.000% * 0.2884% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 18.11 +/- 0.48 0.000% * 0.1376% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 24.25 +/- 0.96 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.33, residual support = 215.0: QG2 ILE 89 - HN ILE 89 3.76 +/- 0.03 98.821% * 99.7856% (1.00 6.33 214.97) = 99.998% kept QG1 VAL 83 - HN ILE 89 7.89 +/- 0.08 1.161% * 0.1658% (0.53 0.02 0.02) = 0.002% QD1 LEU 104 - HN ILE 89 15.78 +/- 0.31 0.018% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.51, residual support = 215.0: HG13 ILE 89 - HN ILE 89 2.96 +/- 0.39 100.000% *100.0000% (0.90 5.51 214.97) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 11.3: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.984% * 91.6032% (0.84 1.63 11.26) = 100.000% kept HB2 SER 82 - HN ALA 88 9.78 +/- 0.45 0.014% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 18.13 +/- 0.54 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 18.68 +/- 0.51 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.86 +/- 0.42 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 19.13 +/- 0.32 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.08 +/- 0.30 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 21.97 +/- 0.43 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 21.85 +/- 0.30 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 22.66 +/- 0.32 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.88, residual support = 11.3: O QB ALA 88 - HN ALA 88 2.89 +/- 0.06 96.259% * 91.3921% (0.73 1.88 11.26) = 99.990% kept QB ALA 84 - HN ALA 88 5.10 +/- 0.32 3.510% * 0.2062% (0.15 0.02 0.02) = 0.008% QG2 THR 77 - HN ALA 88 8.67 +/- 0.41 0.137% * 0.4559% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 10.07 +/- 0.66 0.059% * 0.9181% (0.69 0.02 0.02) = 0.001% HB2 LEU 31 - HN ALA 88 14.88 +/- 0.47 0.005% * 1.1164% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 12.12 +/- 0.54 0.018% * 0.2976% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 15.79 +/- 0.74 0.004% * 1.1987% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.70 +/- 0.38 0.006% * 0.5992% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 19.77 +/- 0.33 0.001% * 1.3365% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 20.10 +/- 0.42 0.001% * 0.7567% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 23.17 +/- 0.65 0.000% * 1.3101% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 26.48 +/- 0.74 0.000% * 0.4125% (0.31 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 65.6: O HB2 TRP 87 - HN TRP 87 3.60 +/- 0.03 99.965% * 99.1873% (0.73 3.84 65.65) = 100.000% kept HB THR 46 - HN TRP 87 14.24 +/- 0.46 0.027% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 17.78 +/- 0.44 0.007% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 23.96 +/- 0.42 0.001% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.81, residual support = 22.3: HB2 ASP- 86 - HN TRP 87 3.21 +/- 0.03 99.936% * 97.3989% (0.80 3.81 22.29) = 100.000% kept HB2 ASN 28 - HN TRP 87 13.84 +/- 0.43 0.016% * 0.6385% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 14.00 +/- 0.22 0.015% * 0.3359% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.66 +/- 0.18 0.027% * 0.0985% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 19.02 +/- 1.02 0.002% * 0.6258% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 17.46 +/- 0.83 0.004% * 0.2862% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 24.60 +/- 0.61 0.001% * 0.6162% (0.97 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 65.6: O HB3 TRP 87 - HN TRP 87 2.39 +/- 0.04 99.999% * 99.1360% (1.00 3.37 65.65) = 100.000% kept HG2 GLU- 25 - HN TRP 87 16.35 +/- 0.71 0.001% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 24.01 +/- 0.48 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.16, residual support = 4.92: QB ALA 88 - HN TRP 87 4.46 +/- 0.04 97.198% * 96.5693% (0.53 2.16 4.93) = 99.958% kept QG2 THR 77 - HN TRP 87 8.31 +/- 0.45 2.497% * 1.5213% (0.90 0.02 0.02) = 0.040% QG2 THR 23 - HN TRP 87 13.16 +/- 0.28 0.150% * 0.8924% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 13.48 +/- 0.35 0.130% * 0.3776% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN TRP 87 18.78 +/- 0.35 0.018% * 0.2617% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 21.87 +/- 0.63 0.007% * 0.3776% (0.22 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.849, support = 1.57, residual support = 15.3: QD1 ILE 89 - HN TRP 87 4.93 +/- 0.30 30.202% * 75.4227% (0.76 2.29 13.45) = 57.973% kept QG2 VAL 83 - HN TRP 87 4.26 +/- 0.06 69.285% * 23.8288% (0.97 0.57 17.91) = 42.017% kept QD2 LEU 31 - HN TRP 87 9.69 +/- 0.33 0.513% * 0.7485% (0.87 0.02 2.24) = 0.010% Distance limit 4.47 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 = 0.448, support = 0.923, residual support = 17.9: QG2 VAL 83 - HE1 TRP 87 2.08 +/- 0.23 99.890% * 96.6086% (0.45 0.92 17.91) = 99.996% kept QD1 ILE 89 - HE1 TRP 87 6.64 +/- 0.16 0.110% * 3.3914% (0.73 0.02 13.45) = 0.004% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.3: QB SER 85 - HN ASP- 86 2.89 +/- 0.06 96.834% * 96.0039% (0.76 3.33 13.32) = 99.988% kept HA ALA 88 - HN ASP- 86 5.60 +/- 0.08 1.832% * 0.5179% (0.69 0.02 0.02) = 0.010% HB2 SER 82 - HN ASP- 86 6.14 +/- 0.55 1.286% * 0.1163% (0.15 0.02 0.02) = 0.002% HB THR 94 - HN ASP- 86 10.81 +/- 0.43 0.037% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.00 +/- 0.65 0.002% * 0.5475% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.80 +/- 0.50 0.001% * 0.6762% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 15.29 +/- 0.52 0.005% * 0.1679% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.54 +/- 0.45 0.002% * 0.3380% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.88 +/- 0.40 0.000% * 0.6298% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 26.92 +/- 0.51 0.000% * 0.5762% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 28.43 +/- 0.37 0.000% * 0.3100% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.8: HA VAL 83 - HN ASP- 86 3.15 +/- 0.10 99.990% * 95.3192% (0.61 2.25 10.83) = 100.000% kept HA GLN 30 - HN ASP- 86 17.23 +/- 0.57 0.004% * 0.8473% (0.61 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 18.50 +/- 0.75 0.003% * 0.7909% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HN ASP- 86 20.84 +/- 0.68 0.001% * 1.3481% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.16 +/- 0.45 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 23.37 +/- 0.40 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 41.0: O HB2 ASP- 86 - HN ASP- 86 2.43 +/- 0.15 99.991% * 98.4819% (0.98 4.87 40.96) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.08 +/- 0.46 0.004% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.54 +/- 0.26 0.004% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 17.90 +/- 0.94 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.39 +/- 1.19 0.000% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 25.91 +/- 0.67 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.56, residual support = 41.0: O HB3 ASP- 86 - HN ASP- 86 2.87 +/- 0.53 99.933% * 96.0954% (0.41 3.56 40.96) = 99.999% kept HG3 MET 96 - HN ASP- 86 10.83 +/- 0.77 0.063% * 1.3022% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.94 +/- 0.43 0.003% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 22.53 +/- 0.68 0.001% * 1.1397% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 25.40 +/- 0.46 0.000% * 1.0974% (0.84 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 16.0: O QB SER 85 - HN SER 85 2.13 +/- 0.10 99.510% * 95.7841% (0.76 3.15 16.05) = 99.998% kept HA ALA 88 - HN SER 85 5.96 +/- 0.18 0.215% * 0.5464% (0.69 0.02 0.02) = 0.001% HB2 SER 82 - HN SER 85 5.77 +/- 0.14 0.263% * 0.1227% (0.15 0.02 1.59) = 0.000% HB THR 94 - HN SER 85 10.16 +/- 0.39 0.009% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 13.15 +/- 0.54 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 16.83 +/- 0.47 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.31 +/- 0.45 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 18.68 +/- 0.60 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.82 +/- 0.36 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.05 +/- 0.43 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 28.80 +/- 0.36 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 17.3: O HA ALA 84 - HN SER 85 3.62 +/- 0.01 99.785% * 96.1665% (0.49 3.27 17.34) = 99.999% kept HA VAL 75 - HN SER 85 10.38 +/- 0.29 0.183% * 0.6361% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN SER 85 14.80 +/- 0.55 0.022% * 0.3732% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN SER 85 18.48 +/- 0.38 0.006% * 0.8306% (0.69 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 23.21 +/- 0.44 0.001% * 0.7334% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 24.38 +/- 0.30 0.001% * 0.9241% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 21.86 +/- 0.35 0.002% * 0.3362% (0.28 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.27, residual support = 17.3: QB ALA 84 - HN SER 85 2.56 +/- 0.09 99.635% * 95.1948% (1.00 3.27 17.34) = 99.999% kept HB3 LEU 80 - HN SER 85 6.62 +/- 0.41 0.345% * 0.3072% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN SER 85 14.17 +/- 0.55 0.004% * 0.5635% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 14.81 +/- 0.30 0.003% * 0.5839% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 15.08 +/- 0.36 0.002% * 0.4462% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.48 +/- 0.93 0.002% * 0.3542% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 14.52 +/- 0.46 0.003% * 0.2191% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 14.56 +/- 0.53 0.003% * 0.2191% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 17.85 +/- 0.34 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 18.46 +/- 0.75 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.20 +/- 0.47 0.000% * 0.3777% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 19.80 +/- 1.07 0.000% * 0.2400% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 23.79 +/- 0.44 0.000% * 0.2842% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.49 +/- 1.06 0.000% * 0.1456% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 28.54 +/- 0.71 0.000% * 0.5237% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 27.08 +/- 0.92 0.000% * 0.1802% (0.31 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 4.09, residual support = 17.5: O HA ALA 84 - HN ALA 84 2.75 +/- 0.01 99.803% * 96.9112% (0.49 4.09 17.48) = 99.999% kept HA VAL 75 - HN ALA 84 7.83 +/- 0.29 0.191% * 0.5126% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN ALA 84 15.26 +/- 0.53 0.003% * 0.3007% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 84 18.09 +/- 0.39 0.001% * 0.6692% (0.69 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 23.29 +/- 0.25 0.000% * 0.7445% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 22.58 +/- 0.39 0.000% * 0.5909% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.65 +/- 0.30 0.001% * 0.2709% (0.28 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.22, residual support = 42.2: HB VAL 83 - HN ALA 84 2.66 +/- 0.06 99.970% * 97.8028% (0.99 5.22 42.25) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 11.79 +/- 0.88 0.014% * 0.1556% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 15.12 +/- 0.32 0.003% * 0.1991% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.29 +/- 0.87 0.007% * 0.0663% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 17.60 +/- 1.26 0.001% * 0.2748% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 15.70 +/- 0.33 0.002% * 0.0663% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 22.10 +/- 0.56 0.000% * 0.3751% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 23.67 +/- 1.15 0.000% * 0.3652% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 23.48 +/- 0.53 0.000% * 0.3580% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 21.38 +/- 1.01 0.000% * 0.0944% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 20.96 +/- 0.85 0.000% * 0.0584% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 29.28 +/- 0.47 0.000% * 0.1842% (0.49 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.96, residual support = 17.5: O QB ALA 84 - HN ALA 84 1.99 +/- 0.06 98.023% * 95.3458% (0.87 3.96 17.48) = 99.997% kept HB3 LEU 80 - HN ALA 84 4.01 +/- 0.52 1.969% * 0.1544% (0.28 0.02 0.02) = 0.003% HB3 LEU 73 - HN ALA 84 11.88 +/- 0.49 0.002% * 0.3592% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 12.83 +/- 0.63 0.001% * 0.4243% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 14.10 +/- 0.29 0.001% * 0.4979% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 13.40 +/- 0.31 0.001% * 0.2702% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 15.37 +/- 1.07 0.001% * 0.4816% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 12.58 +/- 0.52 0.002% * 0.0972% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 15.96 +/- 0.36 0.000% * 0.3143% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 19.45 +/- 0.97 0.000% * 0.3814% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.15 +/- 1.10 0.000% * 0.2702% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.51 +/- 0.52 0.000% * 0.2084% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.58 +/- 0.37 0.000% * 0.4243% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.92 +/- 0.97 0.000% * 0.3143% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 27.43 +/- 0.70 0.000% * 0.3592% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 25.16 +/- 1.50 0.000% * 0.0972% (0.18 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.686, support = 5.84, residual support = 42.2: QG1 VAL 83 - HN ALA 84 4.02 +/- 0.07 79.415% * 98.0072% (0.69 5.84 42.25) = 99.879% kept QD2 LEU 80 - HN ALA 84 5.12 +/- 0.33 20.084% * 0.4620% (0.95 0.02 0.02) = 0.119% QD1 LEU 73 - HN ALA 84 9.58 +/- 0.43 0.454% * 0.2963% (0.61 0.02 0.02) = 0.002% QD1 LEU 63 - HN ALA 84 15.49 +/- 0.23 0.024% * 0.2963% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 17.31 +/- 0.39 0.013% * 0.4874% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 18.22 +/- 0.30 0.009% * 0.4509% (0.92 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.37, residual support = 42.2: QG2 VAL 83 - HN ALA 84 3.06 +/- 0.20 98.053% * 99.3037% (0.76 6.37 42.25) = 99.997% kept QD1 ILE 89 - HN ALA 84 6.58 +/- 0.16 1.103% * 0.1985% (0.49 0.02 11.20) = 0.002% QG2 VAL 43 - HN ALA 84 7.03 +/- 0.48 0.719% * 0.0908% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 9.39 +/- 0.40 0.125% * 0.4070% (1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 21.2: HB2 SER 82 - HN VAL 83 3.52 +/- 0.37 99.655% * 97.0134% (0.75 4.10 21.15) = 99.999% kept HA ALA 88 - HN VAL 83 9.66 +/- 0.14 0.269% * 0.2677% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 14.24 +/- 0.42 0.027% * 0.4635% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 15.45 +/- 0.38 0.016% * 0.3787% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.07 +/- 0.63 0.013% * 0.2488% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.12 +/- 0.35 0.006% * 0.4687% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.10 +/- 0.65 0.005% * 0.4241% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.48 +/- 0.49 0.006% * 0.1613% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.73 +/- 0.42 0.002% * 0.2868% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 26.58 +/- 0.28 0.001% * 0.2868% (0.46 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.73, residual support = 87.8: O HA VAL 83 - HN VAL 83 2.84 +/- 0.01 99.992% * 97.7185% (0.46 4.73 87.78) = 100.000% kept HA GLN 30 - HN VAL 83 15.23 +/- 0.63 0.004% * 0.4130% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 20.05 +/- 0.58 0.001% * 0.6571% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.01 +/- 0.46 0.001% * 0.3582% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 19.32 +/- 0.69 0.001% * 0.3855% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 23.12 +/- 0.33 0.000% * 0.4677% (0.52 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.8, residual support = 87.8: O HB VAL 83 - HN VAL 83 2.20 +/- 0.07 99.996% * 97.6193% (0.75 4.80 87.78) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 13.45 +/- 0.90 0.002% * 0.1686% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 18.26 +/- 1.20 0.000% * 0.2977% (0.55 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.52 +/- 0.32 0.000% * 0.2157% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.78 +/- 0.92 0.001% * 0.0718% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 22.17 +/- 0.59 0.000% * 0.4064% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.44 +/- 0.31 0.000% * 0.0718% (0.13 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 24.96 +/- 1.15 0.000% * 0.3957% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 25.39 +/- 0.59 0.000% * 0.3879% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 23.91 +/- 1.03 0.000% * 0.1022% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 23.47 +/- 0.86 0.000% * 0.0633% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 31.26 +/- 0.49 0.000% * 0.1996% (0.37 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0199, residual support = 0.0199: HB2 LEU 80 - HN VAL 83 3.53 +/- 0.46 99.787% * 2.8578% (0.19 0.02 0.02) = 99.423% kept HB3 LEU 73 - HN VAL 83 12.51 +/- 0.53 0.072% * 9.9416% (0.65 0.02 0.02) = 0.251% QB LEU 98 - HN VAL 83 13.12 +/- 0.39 0.049% * 7.8727% (0.52 0.02 0.02) = 0.134% HB3 LYS+ 74 - HN VAL 83 13.63 +/- 0.46 0.044% * 4.7118% (0.31 0.02 0.02) = 0.073% HB VAL 42 - HN VAL 83 17.39 +/- 0.39 0.010% * 10.5799% (0.70 0.02 0.02) = 0.035% HG3 LYS+ 106 - HN VAL 83 17.14 +/- 1.04 0.011% * 7.4142% (0.49 0.02 0.02) = 0.028% HG3 LYS+ 33 - HN VAL 83 18.88 +/- 1.24 0.006% * 11.0607% (0.73 0.02 0.02) = 0.023% HG3 LYS+ 102 - HN VAL 83 20.16 +/- 1.01 0.004% * 9.5730% (0.63 0.02 0.02) = 0.013% HB3 PRO 93 - HN VAL 83 16.54 +/- 0.30 0.013% * 1.7684% (0.12 0.02 0.02) = 0.008% QB ALA 12 - HN VAL 83 25.12 +/- 1.67 0.001% * 10.5799% (0.70 0.02 0.02) = 0.004% HG3 LYS+ 65 - HN VAL 83 26.40 +/- 1.00 0.001% * 10.5799% (0.70 0.02 0.02) = 0.003% HB2 LYS+ 112 - HN VAL 83 26.10 +/- 0.38 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN VAL 83 24.95 +/- 1.12 0.001% * 4.3014% (0.28 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 2 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 5.37, residual support = 87.8: QG1 VAL 83 - HN VAL 83 2.48 +/- 0.14 96.263% * 99.2395% (0.75 5.37 87.78) = 99.994% kept QD2 LEU 80 - HN VAL 83 4.49 +/- 0.50 3.657% * 0.1533% (0.31 0.02 0.02) = 0.006% QG2 ILE 89 - HN VAL 83 8.15 +/- 0.16 0.079% * 0.2261% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 18.28 +/- 0.38 0.001% * 0.2412% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 20.15 +/- 0.30 0.000% * 0.1399% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.36, residual support = 87.8: QG2 VAL 83 - HN VAL 83 3.62 +/- 0.04 99.084% * 99.4058% (0.74 5.36 87.78) = 99.997% kept QD1 ILE 89 - HN VAL 83 8.52 +/- 0.18 0.595% * 0.3649% (0.73 0.02 0.02) = 0.002% QD2 LEU 31 - HN VAL 83 9.48 +/- 0.41 0.321% * 0.2293% (0.46 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.03, residual support = 33.5: O HB2 SER 82 - HN SER 82 2.69 +/- 0.56 99.937% * 96.6501% (0.87 4.03 33.49) = 100.000% kept HA ALA 88 - HN SER 82 10.59 +/- 0.23 0.047% * 0.1537% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 16.20 +/- 0.46 0.004% * 0.5230% (0.95 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 14.87 +/- 0.35 0.006% * 0.2691% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.92 +/- 0.36 0.001% * 0.5103% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.46 +/- 0.67 0.001% * 0.5516% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.50 +/- 0.64 0.002% * 0.1379% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 24.20 +/- 0.40 0.000% * 0.4958% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.36 +/- 0.48 0.002% * 0.0748% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 28.22 +/- 0.26 0.000% * 0.4958% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 24.39 +/- 0.97 0.000% * 0.1379% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.43, residual support = 33.5: O HB3 SER 82 - HN SER 82 2.50 +/- 0.41 99.978% * 95.8762% (0.69 3.43 33.49) = 100.000% kept HA ILE 89 - HN SER 82 11.10 +/- 0.33 0.019% * 0.8143% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 23.19 +/- 0.74 0.000% * 0.7859% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 17.44 +/- 0.63 0.001% * 0.1256% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 23.78 +/- 0.68 0.000% * 0.8143% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 18.77 +/- 0.50 0.001% * 0.1612% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 27.08 +/- 1.92 0.000% * 0.7703% (0.95 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 24.63 +/- 0.31 0.000% * 0.6521% (0.80 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 4.37, residual support = 11.9: QB LYS+ 81 - HN SER 82 2.73 +/- 0.15 99.922% * 96.2064% (0.97 4.37 11.88) = 100.000% kept HB3 GLN 90 - HN SER 82 9.79 +/- 1.79 0.065% * 0.4213% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 16.46 +/- 0.57 0.002% * 0.4473% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 15.07 +/- 0.75 0.004% * 0.2401% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 15.77 +/- 0.77 0.003% * 0.1713% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.09 +/- 0.73 0.001% * 0.3959% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 19.16 +/- 0.38 0.001% * 0.3135% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.87 +/- 0.33 0.001% * 0.3959% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 21.56 +/- 0.39 0.000% * 0.3488% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 24.57 +/- 0.43 0.000% * 0.3314% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 26.92 +/- 0.58 0.000% * 0.3314% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 31.05 +/- 0.44 0.000% * 0.2952% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.97 +/- 0.26 0.000% * 0.1016% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.925, support = 4.27, residual support = 19.5: QG1 VAL 83 - HN SER 82 4.50 +/- 0.16 69.950% * 81.8654% (0.95 4.52 21.15) = 92.056% kept QD2 LEU 80 - HN SER 82 5.32 +/- 0.52 28.760% * 17.1769% (0.69 1.31 0.11) = 7.941% kept QG2 ILE 89 - HN SER 82 9.05 +/- 0.17 1.058% * 0.1306% (0.34 0.02 0.02) = 0.002% QD1 LEU 73 - HN SER 82 11.90 +/- 0.44 0.205% * 0.1181% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 20.47 +/- 0.38 0.008% * 0.3433% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.76 +/- 0.26 0.013% * 0.1181% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 21.46 +/- 0.26 0.006% * 0.2476% (0.65 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.15, residual support = 101.0: O QB LYS+ 81 - HN LYS+ 81 2.38 +/- 0.13 99.954% * 96.7648% (0.97 5.15 101.02) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 9.43 +/- 1.95 0.040% * 0.3593% (0.92 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 14.93 +/- 0.69 0.002% * 0.2048% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 16.70 +/- 0.57 0.001% * 0.3815% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 14.60 +/- 0.84 0.002% * 0.1461% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.18 +/- 0.64 0.001% * 0.3376% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.29 +/- 0.28 0.000% * 0.3376% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 20.00 +/- 0.40 0.000% * 0.2673% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 21.44 +/- 0.46 0.000% * 0.2974% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 22.35 +/- 0.40 0.000% * 0.2826% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.40 +/- 0.57 0.000% * 0.2826% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 25.23 +/- 0.31 0.000% * 0.0866% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 30.21 +/- 0.52 0.000% * 0.2518% (0.65 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.9, residual support = 101.0: QG LYS+ 81 - HN LYS+ 81 2.30 +/- 0.24 99.996% * 98.7617% (0.97 4.90 101.02) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 13.58 +/- 0.85 0.003% * 0.1425% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.38 +/- 1.37 0.000% * 0.3856% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.37 +/- 0.63 0.000% * 0.3952% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 21.65 +/- 0.65 0.000% * 0.1289% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 22.87 +/- 0.76 0.000% * 0.0930% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.39 +/- 0.39 0.000% * 0.0930% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.444, support = 4.78, residual support = 28.7: QD2 LEU 80 - HN LYS+ 81 4.62 +/- 0.67 53.048% * 73.6924% (0.53 4.66 28.69) = 77.790% kept QD1 LEU 80 - HN LYS+ 81 4.73 +/- 0.74 46.612% * 23.9432% (0.15 5.17 28.69) = 22.208% kept QD1 LEU 73 - HN LYS+ 81 11.57 +/- 0.49 0.162% * 0.5387% (0.90 0.02 0.02) = 0.002% QG2 VAL 41 - HN LYS+ 81 13.52 +/- 0.40 0.062% * 0.1670% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 12.78 +/- 0.56 0.089% * 0.0927% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 17.95 +/- 0.34 0.011% * 0.5387% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.07 +/- 0.41 0.006% * 0.5017% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 20.50 +/- 0.30 0.005% * 0.3401% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 20.68 +/- 0.48 0.005% * 0.1854% (0.31 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.557, support = 2.95, residual support = 10.4: HB2 ASP- 78 - HN GLU- 79 3.04 +/- 0.48 36.432% * 66.5202% (0.60 3.67 14.99) = 53.826% kept HB2 ASP- 76 - HN GLU- 79 2.71 +/- 0.47 63.553% * 32.7118% (0.51 2.12 4.97) = 46.174% kept HB2 ASP- 86 - HN GLU- 79 12.23 +/- 0.34 0.011% * 0.0501% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.31 +/- 0.49 0.003% * 0.1520% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.88 +/- 1.15 0.001% * 0.1946% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 21.65 +/- 0.83 0.000% * 0.1028% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.37 +/- 0.54 0.000% * 0.2686% (0.44 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 3.96, residual support = 54.0: O HB2 GLU- 79 - HN GLU- 79 2.32 +/- 0.14 99.994% * 92.1144% (0.09 3.96 54.03) = 100.000% kept HG2 PRO 52 - HN GLU- 79 12.82 +/- 0.48 0.004% * 1.3525% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 15.51 +/- 0.30 0.001% * 1.9515% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 20.62 +/- 0.23 0.000% * 2.4156% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.28 +/- 0.20 0.000% * 1.0290% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 25.48 +/- 0.27 0.000% * 0.6716% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 25.92 +/- 0.35 0.000% * 0.4655% (0.09 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.85, residual support = 54.0: O HB3 GLU- 79 - HN GLU- 79 3.29 +/- 0.23 99.533% * 98.1928% (0.59 3.85 54.03) = 99.998% kept HB2 GLN 90 - HN GLU- 79 9.08 +/- 2.20 0.454% * 0.4039% (0.47 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLU- 79 17.39 +/- 0.30 0.005% * 0.4878% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.62 +/- 0.36 0.006% * 0.2992% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 23.02 +/- 0.33 0.001% * 0.5238% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 27.60 +/- 0.31 0.000% * 0.0925% (0.11 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 36.5: O HB3 ASP- 78 - HN ASP- 78 2.30 +/- 0.36 99.678% * 97.1568% (0.49 3.95 36.47) = 99.997% kept QE LYS+ 74 - HN ASP- 78 8.40 +/- 1.86 0.230% * 0.9901% (0.98 0.02 0.02) = 0.002% QB CYS 50 - HN ASP- 78 8.14 +/- 0.24 0.092% * 0.9748% (0.97 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 17.55 +/- 0.25 0.001% * 0.2249% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.94 +/- 0.37 0.000% * 0.6534% (0.65 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 4.94, residual support = 30.3: O HB2 ASP- 78 - HN ASP- 78 2.78 +/- 0.25 79.888% * 50.2797% (0.98 4.80 36.47) = 80.217% kept HB2 ASP- 76 - HN ASP- 78 3.58 +/- 0.42 20.103% * 49.2762% (0.84 5.52 5.37) = 19.783% kept HB2 ASP- 86 - HN ASP- 78 13.44 +/- 0.25 0.007% * 0.0289% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.43 +/- 0.45 0.001% * 0.0879% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 21.20 +/- 1.08 0.000% * 0.1125% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 21.23 +/- 0.88 0.000% * 0.0595% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.87 +/- 0.55 0.000% * 0.1553% (0.73 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.77, residual support = 29.0: O HA THR 77 - HN ASP- 78 3.50 +/- 0.02 99.854% * 99.6736% (0.92 4.77 29.01) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.14 +/- 0.44 0.099% * 0.1128% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.74 +/- 0.33 0.043% * 0.1128% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 19.00 +/- 0.27 0.004% * 0.1007% (0.22 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.11, residual support = 5.37: HA ASP- 76 - HN ASP- 78 3.63 +/- 0.06 99.999% * 99.7215% (0.95 3.11 5.37) = 100.000% kept HA LEU 67 - HN ASP- 78 25.17 +/- 0.30 0.001% * 0.2785% (0.41 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.01, residual support = 37.7: O HA THR 77 - HN THR 77 2.76 +/- 0.01 99.904% * 99.4268% (0.98 4.01 37.65) = 100.000% kept HD2 PRO 93 - HN THR 77 9.01 +/- 0.27 0.084% * 0.2866% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 12.45 +/- 0.47 0.012% * 0.2866% (0.57 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.967, support = 4.14, residual support = 14.1: HB2 ASP- 76 - HN THR 77 4.36 +/- 0.19 78.170% * 64.1271% (1.00 4.30 11.86) = 86.663% kept HB2 ASP- 78 - HN THR 77 5.42 +/- 0.32 21.794% * 35.3985% (0.76 3.10 29.01) = 13.337% kept HB2 ASN 28 - HN THR 77 17.30 +/- 0.52 0.021% * 0.0523% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 20.25 +/- 0.97 0.008% * 0.0745% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.82 +/- 0.57 0.002% * 0.2884% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 22.06 +/- 0.60 0.005% * 0.0591% (0.20 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.9: HB3 ASP- 76 - HN THR 77 4.09 +/- 0.41 91.094% * 95.2549% (0.57 3.64 11.86) = 99.951% kept HG3 MET 92 - HN THR 77 9.06 +/- 1.47 2.549% * 0.9250% (1.00 0.02 0.02) = 0.027% QG GLN 90 - HN THR 77 7.44 +/- 1.78 5.367% * 0.3155% (0.34 0.02 0.02) = 0.020% HB2 ASP- 44 - HN THR 77 9.19 +/- 0.32 0.870% * 0.1831% (0.20 0.02 0.02) = 0.002% HB3 PHE 72 - HN THR 77 14.06 +/- 0.21 0.063% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 77 17.51 +/- 0.48 0.017% * 0.9067% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 18.65 +/- 0.42 0.012% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 19.01 +/- 0.25 0.010% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 20.47 +/- 1.11 0.007% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 19.72 +/- 0.98 0.009% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.16 +/- 0.80 0.002% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.01, residual support = 37.7: QG2 THR 77 - HN THR 77 1.92 +/- 0.06 99.942% * 96.0762% (0.61 4.01 37.65) = 100.000% kept HB3 LEU 80 - HN THR 77 7.26 +/- 1.11 0.049% * 0.3250% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 11.17 +/- 0.35 0.003% * 0.7478% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 9.81 +/- 0.41 0.006% * 0.1760% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 16.13 +/- 0.48 0.000% * 0.5114% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 17.58 +/- 0.42 0.000% * 0.4476% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.32 +/- 0.34 0.000% * 0.2440% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 23.39 +/- 0.34 0.000% * 0.7090% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 26.84 +/- 0.39 0.000% * 0.7629% (0.97 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.22, residual support = 2.44: QB ALA 47 - HN THR 77 4.25 +/- 0.07 99.641% * 97.1223% (0.90 1.22 2.44) = 99.996% kept QG1 VAL 42 - HN THR 77 11.55 +/- 0.28 0.251% * 1.4186% (0.80 0.02 0.02) = 0.004% QB ALA 64 - HN THR 77 13.95 +/- 0.26 0.081% * 0.6649% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 16.85 +/- 0.97 0.027% * 0.7943% (0.45 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 82.9: O HA VAL 75 - HN VAL 75 2.94 +/- 0.00 99.946% * 99.3914% (0.97 5.14 82.90) = 100.000% kept HA ALA 61 - HN VAL 75 10.87 +/- 0.28 0.039% * 0.1366% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HN VAL 75 12.97 +/- 0.25 0.014% * 0.3926% (0.98 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.75 +/- 0.43 0.001% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 1.01, residual support = 1.01: HB2 ASP- 44 - HN VAL 75 4.36 +/- 0.26 96.192% * 90.0806% (0.87 1.01 1.01) = 99.936% kept HB3 PHE 72 - HN VAL 75 8.03 +/- 0.16 2.608% * 1.5726% (0.76 0.02 0.02) = 0.047% QG GLN 90 - HN VAL 75 10.48 +/- 1.48 0.769% * 1.4135% (0.69 0.02 0.02) = 0.013% QG GLU- 15 - HN VAL 75 14.28 +/- 1.01 0.087% * 1.9465% (0.95 0.02 0.02) = 0.002% QG GLU- 14 - HN VAL 75 15.55 +/- 1.00 0.051% * 1.7188% (0.84 0.02 0.02) = 0.001% HG2 MET 92 - HN VAL 75 12.62 +/- 1.32 0.239% * 0.3604% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - HN VAL 75 15.89 +/- 0.30 0.043% * 0.7019% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN VAL 75 23.98 +/- 2.08 0.005% * 1.8454% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 21.74 +/- 0.71 0.007% * 0.3604% (0.18 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.198, support = 4.4, residual support = 27.2: HB3 LYS+ 74 - HN VAL 75 4.18 +/- 0.23 89.595% * 84.3438% (0.20 4.41 27.26) = 99.804% kept HG LEU 80 - HN VAL 75 7.26 +/- 0.96 4.185% * 1.6773% (0.87 0.02 0.31) = 0.093% HG LEU 73 - HN VAL 75 7.51 +/- 0.33 2.877% * 1.4777% (0.76 0.02 0.33) = 0.056% HB2 LEU 80 - HN VAL 75 8.25 +/- 0.84 1.841% * 0.6596% (0.34 0.02 0.31) = 0.016% QB ALA 61 - HN VAL 75 9.89 +/- 0.26 0.537% * 1.8953% (0.98 0.02 0.02) = 0.013% QB ALA 110 - HN VAL 75 10.69 +/- 0.35 0.337% * 1.6151% (0.84 0.02 0.02) = 0.007% HG12 ILE 19 - HN VAL 75 10.67 +/- 0.38 0.349% * 1.4777% (0.76 0.02 0.02) = 0.007% HB3 LEU 67 - HN VAL 75 15.05 +/- 0.55 0.043% * 1.9293% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 16.27 +/- 0.61 0.027% * 1.7849% (0.92 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 13.87 +/- 1.26 0.079% * 0.5376% (0.28 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.65 +/- 0.60 0.079% * 0.5376% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN VAL 75 16.05 +/- 0.55 0.030% * 0.3827% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 20.06 +/- 1.07 0.008% * 1.2509% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 18.98 +/- 0.98 0.011% * 0.4305% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.69, residual support = 27.3: HG2 LYS+ 74 - HN VAL 75 3.49 +/- 0.44 98.388% * 95.2314% (0.45 5.69 27.26) = 99.990% kept QG2 ILE 56 - HN VAL 75 7.98 +/- 0.20 0.876% * 0.6473% (0.87 0.02 0.02) = 0.006% QB ALA 91 - HN VAL 75 11.25 +/- 0.22 0.113% * 0.7201% (0.97 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.63 +/- 0.25 0.150% * 0.5126% (0.69 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 75 9.99 +/- 0.52 0.262% * 0.2545% (0.34 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 75 11.39 +/- 0.28 0.101% * 0.5126% (0.69 0.02 0.02) = 0.001% QG2 THR 39 - HN VAL 75 13.53 +/- 0.48 0.036% * 0.7201% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.69 +/- 1.50 0.064% * 0.3068% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 17.59 +/- 0.99 0.008% * 0.3632% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.01 +/- 0.61 0.002% * 0.7314% (0.98 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.35, residual support = 82.9: O HB VAL 75 - HN VAL 75 2.70 +/- 0.39 95.367% * 98.6407% (0.95 4.35 82.90) = 99.988% kept HG3 LYS+ 74 - HN VAL 75 4.68 +/- 0.13 4.573% * 0.2335% (0.49 0.02 27.26) = 0.011% QD2 LEU 40 - HN VAL 75 11.47 +/- 0.32 0.024% * 0.3667% (0.76 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 11.98 +/- 0.46 0.018% * 0.3484% (0.73 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 12.85 +/- 0.41 0.011% * 0.2910% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 14.00 +/- 0.26 0.006% * 0.1196% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 1 structures by 0.02 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.655, support = 0.615, residual support = 1.19: QG2 THR 46 - HN VAL 75 4.49 +/- 0.55 64.129% * 21.6676% (0.69 0.35 1.88) = 58.222% kept QD2 LEU 73 - HN VAL 75 6.30 +/- 0.83 11.960% * 52.3020% (0.41 1.42 0.33) = 26.211% kept QG1 VAL 43 - HN VAL 75 5.78 +/- 0.71 17.800% * 20.4439% (0.97 0.24 0.02) = 15.248% kept QG2 VAL 18 - HN VAL 75 7.21 +/- 0.29 4.205% * 1.4309% (0.80 0.02 0.02) = 0.252% QG1 VAL 41 - HN VAL 75 10.84 +/- 0.26 0.345% * 1.7830% (1.00 0.02 0.02) = 0.026% QD1 ILE 19 - HN VAL 75 9.12 +/- 0.45 0.998% * 0.6095% (0.34 0.02 0.02) = 0.025% HG LEU 31 - HN VAL 75 11.27 +/- 0.43 0.271% * 1.0117% (0.57 0.02 0.02) = 0.011% QD1 ILE 56 - HN VAL 75 11.48 +/- 0.21 0.244% * 0.3536% (0.20 0.02 0.02) = 0.004% QD2 LEU 104 - HN VAL 75 15.14 +/- 0.60 0.048% * 0.3978% (0.22 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 1 structures by 0.02 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 82.9: QG1 VAL 75 - HN VAL 75 3.51 +/- 0.69 99.899% * 99.6790% (0.92 5.14 82.90) = 100.000% kept QD1 LEU 115 - HN VAL 75 11.75 +/- 0.40 0.101% * 0.3210% (0.76 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.86, residual support = 82.9: QG2 VAL 75 - HN VAL 75 2.70 +/- 0.23 99.477% * 99.5035% (0.49 4.86 82.90) = 99.999% kept QD1 ILE 89 - HN VAL 75 7.05 +/- 0.23 0.367% * 0.2097% (0.25 0.02 0.02) = 0.001% QG2 VAL 42 - HN VAL 75 8.74 +/- 1.00 0.157% * 0.2868% (0.34 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.41, 8.48, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.604, support = 4.44, residual support = 152.1: O HB3 LYS+ 74 - HN LYS+ 74 2.86 +/- 0.22 49.984% * 80.6387% (0.71 4.18 175.45) = 82.794% kept HB3 LEU 73 - HN LYS+ 74 2.85 +/- 0.11 49.379% * 16.9610% (0.11 5.69 39.84) = 17.204% kept HG12 ILE 19 - HN LYS+ 74 6.52 +/- 0.31 0.353% * 0.2344% (0.43 0.02 7.23) = 0.002% HG LEU 80 - HN LYS+ 74 8.12 +/- 1.07 0.124% * 0.1881% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 9.63 +/- 0.81 0.037% * 0.3730% (0.68 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.81 +/- 0.59 0.061% * 0.0765% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.74 +/- 0.33 0.032% * 0.1193% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 11.73 +/- 0.37 0.010% * 0.3353% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.73 +/- 0.36 0.004% * 0.2033% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.97 +/- 0.68 0.006% * 0.0964% (0.18 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 16.55 +/- 1.11 0.001% * 0.2344% (0.43 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.52 +/- 0.59 0.004% * 0.0765% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 14.28 +/- 1.09 0.003% * 0.0765% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 19.67 +/- 1.05 0.000% * 0.3865% (0.71 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.196, support = 0.0199, residual support = 39.6: QD2 LEU 73 - HN LYS+ 74 4.19 +/- 0.10 99.305% * 10.9610% (0.20 0.02 39.84) = 99.432% kept HG LEU 31 - HN LYS+ 74 9.93 +/- 0.46 0.604% * 6.9042% (0.12 0.02 0.02) = 0.381% QD1 ILE 56 - HN LYS+ 74 13.90 +/- 0.21 0.076% * 20.7413% (0.37 0.02 0.02) = 0.143% HG3 LYS+ 121 - HN LYS+ 74 20.71 +/- 0.90 0.007% * 39.0741% (0.70 0.02 0.02) = 0.025% QD2 LEU 123 - HN LYS+ 74 19.82 +/- 0.48 0.009% * 22.3195% (0.40 0.02 0.02) = 0.018% Distance limit 4.00 A violated in 17 structures by 0.19 A, eliminated. Peak unassigned. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.93, residual support = 39.8: HB2 LEU 73 - HN LYS+ 74 3.07 +/- 0.29 99.940% * 98.0352% (0.64 5.93 39.84) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 12.85 +/- 0.24 0.021% * 0.2087% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 16.14 +/- 1.31 0.007% * 0.3654% (0.70 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 15.93 +/- 0.80 0.006% * 0.3679% (0.71 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.85 +/- 0.85 0.006% * 0.2818% (0.54 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 14.37 +/- 0.51 0.011% * 0.1258% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 16.33 +/- 0.87 0.005% * 0.1653% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.27 +/- 0.79 0.001% * 0.2385% (0.46 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 18.99 +/- 0.98 0.002% * 0.0730% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 23.35 +/- 0.46 0.001% * 0.1384% (0.27 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.468, support = 0.017, residual support = 0.017: HB VAL 41 - HN LYS+ 74 10.28 +/- 0.84 31.398% * 15.4986% (0.71 0.02 0.02) = 49.847% kept HB2 LEU 71 - HN LYS+ 74 9.42 +/- 0.54 50.345% * 5.8297% (0.27 0.02 0.02) = 30.064% kept QB LYS+ 66 - HN LYS+ 74 14.79 +/- 0.31 3.355% * 14.9905% (0.68 0.02 0.02) = 5.152% kept HG12 ILE 103 - HN LYS+ 74 15.16 +/- 0.68 2.906% * 14.6936% (0.67 0.02 0.02) = 4.375% QB LYS+ 65 - HN LYS+ 74 13.33 +/- 0.34 6.261% * 6.3858% (0.29 0.02 0.02) = 4.096% HG2 PRO 93 - HN LYS+ 74 14.88 +/- 0.48 3.295% * 11.8708% (0.54 0.02 0.02) = 4.006% HB3 PRO 52 - HN LYS+ 74 17.91 +/- 0.26 1.061% * 11.2793% (0.51 0.02 0.02) = 1.226% QB LYS+ 102 - HN LYS+ 74 17.79 +/- 0.59 1.122% * 8.1723% (0.37 0.02 0.02) = 0.939% HG LEU 123 - HN LYS+ 74 22.74 +/- 0.69 0.256% * 11.2793% (0.51 0.02 0.02) = 0.296% Distance limit 4.89 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.11, residual support = 31.3: HB3 PHE 72 - HN LEU 73 3.14 +/- 0.11 95.028% * 97.5388% (0.76 5.11 31.32) = 99.977% kept HB2 ASP- 44 - HN LEU 73 5.24 +/- 0.32 4.736% * 0.4336% (0.87 0.02 6.51) = 0.022% QG GLU- 15 - HN LEU 73 9.45 +/- 1.05 0.169% * 0.4729% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 12.00 +/- 0.98 0.036% * 0.4175% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 14.60 +/- 1.11 0.011% * 0.3434% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 14.18 +/- 0.37 0.012% * 0.1705% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.83 +/- 1.72 0.002% * 0.4483% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 17.02 +/- 1.01 0.004% * 0.0875% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.31 +/- 0.91 0.004% * 0.0875% (0.18 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 841 (1.69, 8.95, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.45, residual support = 159.6: O HB2 LEU 73 - HN LEU 73 3.14 +/- 0.17 99.847% * 98.0961% (0.99 6.45 159.56) = 100.000% kept QD LYS+ 99 - HN LEU 73 12.25 +/- 0.84 0.032% * 0.2663% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HN LEU 73 13.64 +/- 1.06 0.018% * 0.2754% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 11.73 +/- 0.23 0.039% * 0.0766% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.78 +/- 0.48 0.010% * 0.2109% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.10 +/- 0.46 0.006% * 0.3043% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 12.31 +/- 0.91 0.032% * 0.0538% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.06 +/- 1.03 0.006% * 0.1495% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 19.48 +/- 0.47 0.002% * 0.2230% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.60 +/- 0.81 0.001% * 0.2904% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 15.92 +/- 0.30 0.006% * 0.0538% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.429, support = 5.81, residual support = 122.2: O HB3 LEU 73 - HN LEU 73 3.81 +/- 0.02 63.703% * 58.7365% (0.41 6.51 159.56) = 76.223% kept HB VAL 42 - HN LEU 73 4.43 +/- 0.58 30.511% * 38.2050% (0.49 3.58 2.54) = 23.746% kept HB3 LYS+ 74 - HN LEU 73 6.53 +/- 0.26 2.641% * 0.3807% (0.87 0.02 39.84) = 0.020% HG12 ILE 19 - HN LEU 73 6.92 +/- 0.72 2.303% * 0.1220% (0.28 0.02 4.44) = 0.006% QB LEU 98 - HN LEU 73 8.94 +/- 0.35 0.392% * 0.4379% (1.00 0.02 0.02) = 0.003% HB2 LEU 80 - HN LEU 73 11.99 +/- 0.97 0.076% * 0.3015% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 73 11.53 +/- 0.27 0.085% * 0.2485% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 12.54 +/- 0.85 0.055% * 0.2136% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.06 +/- 0.95 0.127% * 0.0869% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 15.50 +/- 1.09 0.015% * 0.3666% (0.84 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.32 +/- 1.04 0.011% * 0.4052% (0.92 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.35 +/- 0.39 0.036% * 0.0977% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.63 +/- 0.85 0.034% * 0.0977% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.24 +/- 0.85 0.008% * 0.1647% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.87 +/- 0.34 0.003% * 0.1355% (0.31 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 7.68, residual support = 159.5: QD2 LEU 73 - HN LEU 73 2.39 +/- 0.56 89.916% * 99.1604% (0.98 7.68 159.56) = 99.990% kept QG1 VAL 43 - HN LEU 73 4.32 +/- 0.63 7.813% * 0.0989% (0.38 0.02 9.63) = 0.009% QG2 VAL 18 - HN LEU 73 5.20 +/- 0.53 1.944% * 0.0521% (0.20 0.02 0.02) = 0.001% QG1 VAL 41 - HN LEU 73 6.90 +/- 0.21 0.273% * 0.1491% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 73 9.47 +/- 0.50 0.047% * 0.2628% (1.00 0.02 1.23) = 0.000% QD1 ILE 56 - HN LEU 73 12.86 +/- 0.21 0.006% * 0.2109% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.50 +/- 0.89 0.001% * 0.0657% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 6.07, residual support = 148.3: QD1 LEU 73 - HN LEU 73 4.06 +/- 0.03 65.307% * 84.0062% (0.57 6.45 159.56) = 92.941% kept QG2 VAL 41 - HN LEU 73 4.70 +/- 0.28 28.289% * 14.6771% (0.61 1.05 0.02) = 7.034% kept QD1 LEU 63 - HN LEU 73 7.38 +/- 0.37 1.951% * 0.2606% (0.57 0.02 0.02) = 0.009% QD2 LEU 98 - HN LEU 73 7.05 +/- 0.48 2.560% * 0.1892% (0.41 0.02 0.02) = 0.008% QD2 LEU 63 - HN LEU 73 8.75 +/- 0.57 0.731% * 0.4603% (1.00 0.02 0.02) = 0.006% QD1 LEU 80 - HN LEU 73 9.12 +/- 1.31 0.717% * 0.1892% (0.41 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 9.83 +/- 0.60 0.357% * 0.1025% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 12.24 +/- 0.24 0.088% * 0.1148% (0.25 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 1.59, residual support = 1.97: QG1 VAL 42 - HN LEU 73 4.24 +/- 0.42 85.036% * 33.8836% (0.45 1.51 2.54) = 74.788% kept QB ALA 64 - HN LEU 73 5.79 +/- 0.26 14.856% * 65.3766% (0.73 1.80 0.27) = 25.210% kept QB ALA 47 - HN LEU 73 13.47 +/- 0.11 0.090% * 0.5650% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 17.67 +/- 0.78 0.018% * 0.1748% (0.18 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 1.96, residual support = 9.6: QG2 VAL 43 - HN LEU 73 4.02 +/- 0.40 91.961% * 91.8351% (0.25 1.96 9.63) = 99.669% kept QD2 LEU 31 - HN LEU 73 6.43 +/- 0.23 6.628% * 3.7549% (1.00 0.02 1.23) = 0.294% QG2 VAL 83 - HN LEU 73 9.20 +/- 0.33 0.731% * 2.7266% (0.73 0.02 0.02) = 0.024% QD1 ILE 89 - HN LEU 73 9.31 +/- 0.21 0.681% * 1.6834% (0.45 0.02 0.02) = 0.014% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.33, residual support = 84.1: O HB2 PHE 72 - HN PHE 72 2.22 +/- 0.12 99.571% * 98.8581% (0.53 4.34 84.07) = 99.996% kept HA ALA 64 - HN PHE 72 5.62 +/- 0.33 0.413% * 0.8366% (0.97 0.02 40.19) = 0.004% HB3 ASN 69 - HN PHE 72 9.83 +/- 0.30 0.014% * 0.1338% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.99 +/- 0.75 0.002% * 0.1716% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.25, residual support = 84.0: O HB3 PHE 72 - HN PHE 72 3.48 +/- 0.07 90.022% * 97.6036% (0.76 5.25 84.07) = 99.948% kept QG GLU- 15 - HN PHE 72 5.66 +/- 1.09 9.205% * 0.4604% (0.95 0.02 0.02) = 0.048% QG GLU- 14 - HN PHE 72 9.01 +/- 0.98 0.399% * 0.4065% (0.84 0.02 0.02) = 0.002% HB2 ASP- 44 - HN PHE 72 8.89 +/- 0.27 0.329% * 0.4222% (0.87 0.02 0.02) = 0.002% QB MET 11 - HN PHE 72 16.27 +/- 1.58 0.011% * 0.4365% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 15.23 +/- 0.46 0.013% * 0.1660% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 18.57 +/- 1.10 0.004% * 0.3343% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 15.15 +/- 1.49 0.016% * 0.0852% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.37 +/- 0.88 0.002% * 0.0852% (0.18 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.24, 9.36, 127.59 ppm): 10 chemical-shift based assignments, quality = 0.988, support = 3.51, residual support = 19.3: HG LEU 71 - HN PHE 72 4.30 +/- 0.74 63.940% * 96.8944% (0.99 3.52 19.30) = 99.724% kept HG13 ILE 19 - HN PHE 72 5.47 +/- 0.79 24.378% * 0.5258% (0.95 0.02 0.02) = 0.206% QG2 THR 39 - HN PHE 72 5.85 +/- 0.44 10.858% * 0.3595% (0.65 0.02 0.02) = 0.063% HG2 LYS+ 74 - HN PHE 72 9.99 +/- 1.00 0.509% * 0.5546% (1.00 0.02 0.02) = 0.005% HG3 LYS+ 99 - HN PHE 72 11.59 +/- 1.19 0.166% * 0.5558% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.83 +/- 0.19 0.087% * 0.1237% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 15.05 +/- 0.59 0.034% * 0.2086% (0.38 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 17.14 +/- 0.27 0.016% * 0.2285% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 18.94 +/- 0.59 0.009% * 0.3595% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 22.63 +/- 0.39 0.003% * 0.1896% (0.34 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 10 structures by 0.30 A, kept and volume modified. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.29, residual support = 19.3: QD2 LEU 71 - HN PHE 72 3.13 +/- 0.20 95.996% * 98.6513% (0.97 5.29 19.30) = 99.995% kept QD1 LEU 67 - HN PHE 72 6.69 +/- 0.82 3.408% * 0.1194% (0.31 0.02 35.15) = 0.004% QD2 LEU 40 - HN PHE 72 7.73 +/- 0.33 0.469% * 0.1075% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 10.33 +/- 0.40 0.080% * 0.2035% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.52 +/- 0.81 0.017% * 0.3860% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 13.85 +/- 0.39 0.014% * 0.3733% (0.97 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.39 +/- 0.42 0.016% * 0.1590% (0.41 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.11, residual support = 31.4: HB VAL 70 - HN LEU 71 4.10 +/- 0.07 97.921% * 98.9058% (0.98 6.11 31.38) = 99.996% kept QG GLN 17 - HN LEU 71 9.68 +/- 0.67 0.618% * 0.3297% (1.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HN LEU 71 9.82 +/- 0.42 0.552% * 0.0919% (0.28 0.02 0.02) = 0.001% HG2 GLU- 100 - HN LEU 71 9.79 +/- 1.02 0.684% * 0.0736% (0.22 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 11.51 +/- 0.27 0.204% * 0.2137% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.55 +/- 0.51 0.012% * 0.3275% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.08 +/- 0.81 0.010% * 0.0579% (0.18 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.69, residual support = 126.9: O HB2 LEU 71 - HN LEU 71 2.57 +/- 0.32 98.636% * 98.3035% (0.98 5.69 126.95) = 99.998% kept HB VAL 41 - HN LEU 71 6.03 +/- 0.92 1.284% * 0.1579% (0.45 0.02 2.75) = 0.002% QB LYS+ 66 - HN LEU 71 10.54 +/- 0.24 0.026% * 0.2279% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.61 +/- 0.24 0.014% * 0.3492% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 10.85 +/- 0.65 0.022% * 0.1853% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.61 +/- 0.99 0.010% * 0.3515% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.88 +/- 0.69 0.008% * 0.1087% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 20.68 +/- 0.48 0.000% * 0.3159% (0.90 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.69, support = 0.0199, residual support = 16.7: QG2 THR 39 - HN LEU 71 2.42 +/- 0.30 90.789% * 9.8331% (0.65 0.02 0.02) = 86.559% kept HG LEU 71 - HN LEU 71 4.03 +/- 0.71 8.993% * 15.0657% (0.99 0.02 126.95) = 13.136% kept HG3 LYS+ 99 - HN LEU 71 7.48 +/- 1.22 0.158% * 15.2002% (1.00 0.02 0.02) = 0.233% HG13 ILE 19 - HN LEU 71 9.15 +/- 0.85 0.042% * 14.3788% (0.95 0.02 0.02) = 0.058% HG2 LYS+ 74 - HN LEU 71 13.62 +/- 0.94 0.004% * 15.1664% (1.00 0.02 0.02) = 0.006% HG3 LYS+ 38 - HN LEU 71 11.04 +/- 0.46 0.011% * 5.7048% (0.38 0.02 0.02) = 0.006% QG2 ILE 56 - HN LEU 71 14.89 +/- 0.29 0.002% * 3.3841% (0.22 0.02 0.02) = 0.001% HG12 ILE 89 - HN LEU 71 17.80 +/- 0.28 0.001% * 6.2490% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 20.32 +/- 0.72 0.000% * 9.8331% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 23.71 +/- 0.45 0.000% * 5.1849% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 5.33, residual support = 74.9: QG1 VAL 70 - HN LEU 71 4.02 +/- 0.13 50.429% * 53.1286% (0.98 5.28 31.38) = 54.436% kept QD1 LEU 71 - HN LEU 71 4.03 +/- 0.45 48.523% * 46.2135% (0.84 5.39 126.95) = 45.561% kept QG1 VAL 18 - HN LEU 71 8.69 +/- 0.34 0.501% * 0.2052% (1.00 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 71 9.38 +/- 0.95 0.370% * 0.1409% (0.69 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 10.80 +/- 0.36 0.138% * 0.0999% (0.49 0.02 0.02) = 0.000% QD1 LEU 123 - HN LEU 71 13.61 +/- 0.70 0.034% * 0.1714% (0.84 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 18.73 +/- 0.31 0.005% * 0.0406% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.15, residual support = 31.4: QG2 VAL 70 - HN LEU 71 2.39 +/- 0.10 100.000% *100.0000% (0.73 6.15 31.38) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.5: O HB VAL 70 - HN VAL 70 2.64 +/- 0.15 99.878% * 98.4205% (0.76 4.63 83.51) = 99.999% kept QG GLN 17 - HN VAL 70 8.52 +/- 0.54 0.105% * 0.4644% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 12.02 +/- 0.57 0.012% * 0.3148% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 14.55 +/- 0.21 0.004% * 0.1897% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.04 +/- 0.68 0.000% * 0.5133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.93 +/- 1.06 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.843, support = 0.563, residual support = 0.121: HB3 LEU 67 - HN VAL 70 3.74 +/- 0.67 84.451% * 46.5006% (0.87 0.58 0.12) = 97.195% kept HG LEU 40 - HN VAL 70 7.31 +/- 0.75 2.390% * 42.0969% (0.61 0.75 34.86) = 2.490% HG LEU 67 - HN VAL 70 5.53 +/- 0.71 11.772% * 0.9009% (0.49 0.02 0.12) = 0.262% QG LYS+ 66 - HN VAL 70 9.06 +/- 0.50 0.548% * 1.8142% (0.98 0.02 0.02) = 0.025% HG LEU 73 - HN VAL 70 9.90 +/- 0.27 0.321% * 1.8344% (0.99 0.02 0.02) = 0.015% HG12 ILE 19 - HN VAL 70 10.11 +/- 1.06 0.313% * 0.7609% (0.41 0.02 0.02) = 0.006% QB ALA 61 - HN VAL 70 10.96 +/- 0.21 0.168% * 1.3440% (0.73 0.02 0.02) = 0.006% HG2 LYS+ 102 - HN VAL 70 17.52 +/- 1.46 0.012% * 1.7508% (0.95 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 70 17.07 +/- 0.68 0.012% * 1.1226% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 18.54 +/- 0.37 0.007% * 0.9009% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 20.15 +/- 1.02 0.005% * 0.9738% (0.53 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 3 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 83.5: QG1 VAL 70 - HN VAL 70 2.71 +/- 0.28 99.011% * 98.3475% (0.92 5.17 83.51) = 99.996% kept QD1 LEU 71 - HN VAL 70 6.75 +/- 0.65 0.741% * 0.4119% (1.00 0.02 31.38) = 0.003% QG1 VAL 18 - HN VAL 70 9.46 +/- 0.35 0.066% * 0.3441% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.37 +/- 0.80 0.151% * 0.1405% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HN VAL 70 11.59 +/- 0.83 0.019% * 0.4119% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 12.38 +/- 0.47 0.012% * 0.3441% (0.84 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.21, residual support = 83.5: QG2 VAL 70 - HN VAL 70 3.83 +/- 0.07 100.000% *100.0000% (0.98 4.21 83.51) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 2.99, residual support = 61.5: O HB2 ASN 69 - HD22 ASN 69 3.57 +/- 0.04 99.401% * 98.4374% (0.55 2.99 61.52) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 10.08 +/- 2.04 0.493% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 12.84 +/- 2.32 0.103% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 25.37 +/- 0.81 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 22.84 +/- 1.39 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.23 +/- 0.60 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.56, support = 3.29, residual support = 28.0: QG1 VAL 70 - HD22 ASN 69 3.16 +/- 0.74 99.252% * 97.6054% (0.56 3.29 28.01) = 99.996% kept QD1 LEU 71 - HD22 ASN 69 9.66 +/- 1.20 0.335% * 0.5621% (0.53 0.02 0.02) = 0.002% QD1 LEU 123 - HD22 ASN 69 10.37 +/- 1.40 0.167% * 0.5621% (0.53 0.02 0.02) = 0.001% HB3 LEU 63 - HD22 ASN 69 9.97 +/- 0.94 0.158% * 0.3126% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 12.90 +/- 0.45 0.035% * 0.5734% (0.54 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 11.63 +/- 1.13 0.052% * 0.3844% (0.36 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.02, residual support = 3.02: HA LEU 67 - HN ASN 69 3.20 +/- 0.25 100.000% *100.0000% (0.92 3.02 3.02) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.99, residual support = 28.2: HD2 PRO 68 - HN ASN 69 2.60 +/- 0.42 99.979% * 99.1858% (0.80 5.99 28.24) = 100.000% kept HA ALA 61 - HN ASN 69 11.83 +/- 0.46 0.019% * 0.3913% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.75 +/- 0.34 0.001% * 0.2676% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.69 +/- 0.29 0.001% * 0.1553% (0.38 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.99, residual support = 28.2: HD3 PRO 68 - HN ASN 69 3.61 +/- 0.41 99.982% * 98.4688% (0.99 5.99 28.24) = 100.000% kept HB2 PHE 59 - HN ASN 69 16.57 +/- 0.38 0.013% * 0.2536% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 21.81 +/- 0.33 0.002% * 0.3202% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 23.47 +/- 0.48 0.002% * 0.3202% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.99 +/- 0.45 0.001% * 0.3310% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 27.69 +/- 1.19 0.001% * 0.3063% (0.92 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.41 +/- 0.38 89.643% * 14.1837% (0.31 0.02 0.02) = 75.414% kept QE LYS+ 66 - HN ASN 69 9.65 +/- 1.04 10.081% * 39.8620% (0.87 0.02 0.02) = 23.835% kept HB3 ASN 35 - HN ASN 69 17.11 +/- 0.62 0.275% * 45.9543% (1.00 0.02 0.02) = 0.751% Distance limit 4.09 A violated in 20 structures by 2.19 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 28.0: HB VAL 70 - HN ASN 69 4.28 +/- 0.28 98.887% * 89.1794% (0.15 3.84 28.01) = 99.988% kept QG GLN 17 - HN ASN 69 9.60 +/- 0.68 0.885% * 0.5955% (0.20 0.02 0.02) = 0.006% HB2 LYS+ 38 - HN ASN 69 12.80 +/- 0.79 0.147% * 2.9825% (0.99 0.02 0.02) = 0.005% QB GLU- 36 - HN ASN 69 15.08 +/- 0.47 0.053% * 0.5270% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 18.81 +/- 0.57 0.015% * 1.2371% (0.41 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 21.32 +/- 0.95 0.007% * 2.4095% (0.80 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.53 +/- 0.63 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 28.68 +/- 0.53 0.001% * 1.8251% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.81 +/- 0.41 0.003% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.864, support = 6.03, residual support = 28.2: O HB3 PRO 68 - HN ASN 69 4.44 +/- 0.17 41.219% * 86.3495% (0.99 6.04 28.24) = 85.102% kept HG2 PRO 68 - HN ASN 69 4.25 +/- 0.69 52.740% * 11.7905% (0.14 6.04 28.24) = 14.868% kept QB GLU- 15 - HN ASN 69 6.56 +/- 0.76 5.658% * 0.2096% (0.73 0.02 0.02) = 0.028% HB2 GLN 17 - HN ASN 69 11.45 +/- 0.42 0.164% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.80 +/- 0.53 0.050% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.08 +/- 0.87 0.031% * 0.2504% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 15.83 +/- 0.83 0.022% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.85 +/- 0.36 0.080% * 0.0506% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 15.86 +/- 0.37 0.022% * 0.1634% (0.57 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.56 +/- 0.50 0.009% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.89 +/- 0.53 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.88 +/- 0.69 0.001% * 0.1519% (0.53 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 24.48 +/- 0.34 0.002% * 0.0985% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 26.74 +/- 0.37 0.001% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.53, residual support = 28.2: HG3 PRO 68 - HN ASN 69 3.58 +/- 0.37 99.791% * 92.8084% (0.38 5.53 28.24) = 99.999% kept HB3 LYS+ 38 - HN ASN 69 12.43 +/- 0.75 0.075% * 0.8457% (0.95 0.02 0.02) = 0.001% QB LYS+ 33 - HN ASN 69 12.88 +/- 0.65 0.059% * 0.5422% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASN 69 15.11 +/- 0.56 0.022% * 0.7159% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.52 +/- 0.37 0.027% * 0.4352% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 17.79 +/- 0.45 0.008% * 0.7159% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.30 +/- 0.35 0.009% * 0.4008% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 21.49 +/- 0.38 0.003% * 0.8920% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 19.23 +/- 0.45 0.005% * 0.3675% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.34 +/- 0.29 0.001% * 0.6832% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 26.81 +/- 0.51 0.001% * 0.5783% (0.65 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 28.61 +/- 0.65 0.000% * 0.6141% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 27.06 +/- 0.50 0.001% * 0.4008% (0.45 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 28.0: QG1 VAL 70 - HN ASN 69 3.04 +/- 0.41 99.369% * 97.9109% (0.73 4.46 28.01) = 99.997% kept HB3 LEU 63 - HN ASN 69 9.09 +/- 0.55 0.209% * 0.5830% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - HN ASN 69 8.63 +/- 0.67 0.272% * 0.2940% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 11.13 +/- 0.30 0.055% * 0.5046% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HN ASN 69 10.75 +/- 0.76 0.075% * 0.2940% (0.49 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 13.12 +/- 0.49 0.019% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 21.54 +/- 0.38 0.001% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 17.3: HD2 PRO 68 - HN LEU 67 4.25 +/- 0.39 81.862% * 99.0336% (1.00 3.99 17.34) = 99.978% kept HA ALA 61 - HN LEU 67 7.45 +/- 0.17 2.995% * 0.4799% (0.97 0.02 0.02) = 0.018% HA VAL 24 - HE3 TRP 27 5.75 +/- 0.24 14.988% * 0.0213% (0.04 0.02 24.66) = 0.004% HD3 PRO 58 - HN LEU 67 13.79 +/- 0.17 0.076% * 0.1535% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.73 +/- 0.34 0.051% * 0.0603% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 18.78 +/- 0.71 0.012% * 0.0624% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 22.43 +/- 0.37 0.004% * 0.1696% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 18.86 +/- 0.31 0.012% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 3.99, residual support = 17.3: HD3 PRO 68 - HN LEU 67 3.36 +/- 0.44 99.887% * 97.1951% (0.76 3.99 17.34) = 100.000% kept HB2 PHE 59 - HN LEU 67 11.74 +/- 0.21 0.071% * 0.2620% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 17.55 +/- 0.18 0.006% * 0.4377% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 19.15 +/- 0.49 0.004% * 0.6028% (0.95 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 21.09 +/- 0.25 0.002% * 0.5102% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 22.72 +/- 1.17 0.001% * 0.6246% (0.98 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 17.64 +/- 0.70 0.007% * 0.0758% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 17.07 +/- 0.40 0.008% * 0.0641% (0.10 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.89 +/- 0.57 0.004% * 0.0612% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.30 +/- 0.35 0.004% * 0.0550% (0.09 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 18.63 +/- 0.41 0.004% * 0.0329% (0.05 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 25.05 +/- 0.75 0.001% * 0.0785% (0.12 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 0.976, residual support = 3.99: HA ALA 64 - HN LEU 67 3.11 +/- 0.13 98.304% * 95.1394% (0.65 0.98 4.00) = 99.972% kept QE LYS+ 66 - HN LEU 67 6.30 +/- 0.36 1.652% * 1.5846% (0.53 0.02 10.18) = 0.028% HB3 ASN 35 - HE3 TRP 27 12.22 +/- 0.73 0.029% * 0.3162% (0.10 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 20.06 +/- 0.55 0.001% * 2.5157% (0.84 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.91 +/- 0.39 0.013% * 0.2449% (0.08 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 20.31 +/- 0.53 0.001% * 0.1992% (0.07 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.606, support = 5.08, residual support = 60.7: O HB2 LEU 67 - HN LEU 67 2.77 +/- 0.41 96.095% * 96.9056% (0.61 5.08 60.75) = 99.986% kept HG2 PRO 68 - HN LEU 67 5.31 +/- 0.47 3.171% * 0.4068% (0.65 0.02 17.34) = 0.014% HB ILE 19 - HE3 TRP 27 6.95 +/- 0.28 0.511% * 0.0447% (0.07 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 67 9.55 +/- 0.98 0.095% * 0.2145% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.53 +/- 0.19 0.015% * 0.3560% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.61 +/- 0.19 0.006% * 0.6068% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 15.09 +/- 0.32 0.005% * 0.5948% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.68 +/- 0.45 0.004% * 0.3061% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 10.09 +/- 0.27 0.056% * 0.0156% (0.02 0.02 0.02) = 0.000% HB VAL 18 - HE3 TRP 27 11.21 +/- 0.58 0.031% * 0.0270% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 14.98 +/- 0.51 0.005% * 0.0479% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 19.22 +/- 0.68 0.001% * 0.0748% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 17.82 +/- 0.59 0.002% * 0.0385% (0.06 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 22.08 +/- 0.16 0.001% * 0.0970% (0.15 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 21.09 +/- 0.30 0.001% * 0.0763% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 20.05 +/- 0.64 0.001% * 0.0511% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.47 +/- 0.56 0.000% * 0.1244% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 22.91 +/- 0.41 0.000% * 0.0122% (0.02 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.945, support = 4.42, residual support = 10.2: QB LYS+ 66 - HN LEU 67 3.26 +/- 0.19 86.432% * 96.9363% (0.95 4.42 10.18) = 99.947% kept QB LYS+ 65 - HN LEU 67 4.57 +/- 0.12 12.336% * 0.3540% (0.76 0.02 0.02) = 0.052% HB VAL 41 - HE3 TRP 27 7.86 +/- 0.90 0.573% * 0.0466% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.81 +/- 0.23 0.069% * 0.3364% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.55 +/- 0.50 0.159% * 0.1031% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.86 +/- 0.87 0.268% * 0.0423% (0.09 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 67 11.50 +/- 0.89 0.055% * 0.1738% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.16 +/- 0.55 0.021% * 0.3709% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.64 +/- 0.85 0.004% * 0.4018% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 11.98 +/- 0.66 0.039% * 0.0377% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 18.97 +/- 0.59 0.002% * 0.4591% (0.99 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 17.97 +/- 0.85 0.003% * 0.2997% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.79 +/- 0.83 0.011% * 0.0505% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 17.14 +/- 0.57 0.004% * 0.0577% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 17.30 +/- 0.40 0.004% * 0.0551% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.94 +/- 0.36 0.005% * 0.0445% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.52 +/- 0.76 0.012% * 0.0130% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 22.57 +/- 0.38 0.001% * 0.1738% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 20.41 +/- 0.39 0.002% * 0.0219% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 24.93 +/- 0.91 0.000% * 0.0219% (0.05 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.823, support = 5.45, residual support = 57.2: HG LEU 67 - HN LEU 67 3.82 +/- 0.85 37.278% * 63.1062% (1.00 5.69 60.75) = 75.095% kept O HB3 LEU 67 - HN LEU 67 3.45 +/- 0.49 44.156% * 12.7468% (0.25 4.60 60.75) = 17.967% kept QG LYS+ 66 - HN LEU 67 4.37 +/- 0.26 9.534% * 22.7769% (0.41 4.99 10.18) = 6.932% kept HG LEU 73 - HE3 TRP 27 4.77 +/- 0.57 8.399% * 0.0169% (0.08 0.02 15.42) = 0.005% HG LEU 40 - HN LEU 67 9.35 +/- 0.64 0.103% * 0.2203% (0.99 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 67 7.72 +/- 0.11 0.308% * 0.0343% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 9.61 +/- 0.95 0.101% * 0.0996% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 11.82 +/- 0.30 0.024% * 0.1526% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 12.23 +/- 0.20 0.020% * 0.1348% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.64 +/- 0.67 0.011% * 0.2203% (0.99 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.43 +/- 0.82 0.007% * 0.1526% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 12.47 +/- 1.12 0.019% * 0.0277% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.10 +/- 1.54 0.001% * 0.1614% (0.73 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 13.58 +/- 0.91 0.012% * 0.0125% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.61 +/- 0.81 0.003% * 0.0279% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.85 +/- 0.97 0.003% * 0.0203% (0.09 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 18.10 +/- 0.91 0.002% * 0.0277% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.75 +/- 0.32 0.010% * 0.0043% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 15.24 +/- 0.92 0.006% * 0.0070% (0.03 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 18.43 +/- 0.52 0.002% * 0.0115% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.40 +/- 0.93 0.001% * 0.0192% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 20.88 +/- 0.50 0.001% * 0.0192% (0.09 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.309, support = 4.23, residual support = 60.7: QD1 LEU 67 - HN LEU 67 3.97 +/- 0.23 94.889% * 93.2825% (0.31 4.23 60.75) = 99.963% kept QG2 ILE 119 - HN LEU 67 8.56 +/- 0.43 1.036% * 1.3785% (0.97 0.02 0.02) = 0.016% QD2 LEU 71 - HN LEU 67 8.86 +/- 0.28 0.827% * 1.3785% (0.97 0.02 0.02) = 0.013% QD2 LEU 40 - HN LEU 67 8.97 +/- 0.30 0.741% * 0.3971% (0.28 0.02 0.02) = 0.003% QD2 LEU 71 - HE3 TRP 27 8.66 +/- 0.53 1.002% * 0.1733% (0.12 0.02 0.02) = 0.002% QD1 ILE 103 - HE3 TRP 27 10.61 +/- 0.72 0.309% * 0.1792% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 74 - HE3 TRP 27 9.90 +/- 0.40 0.442% * 0.0945% (0.07 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 16.17 +/- 0.86 0.024% * 1.4252% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.55 +/- 0.66 0.044% * 0.7515% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 14.74 +/- 0.40 0.038% * 0.5872% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 10.19 +/- 0.79 0.405% * 0.0499% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.16 +/- 0.53 0.127% * 0.0738% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.55 +/- 0.69 0.107% * 0.0554% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 18.60 +/- 0.57 0.010% * 0.1733% (0.12 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.01 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 5.97, residual support = 26.7: O HA LYS+ 65 - HN LYS+ 66 3.54 +/- 0.02 99.210% * 96.4943% (0.61 5.97 26.66) = 99.997% kept HA2 GLY 16 - HN LYS+ 66 8.35 +/- 0.44 0.608% * 0.3663% (0.69 0.02 0.02) = 0.002% HA ALA 120 - HN LYS+ 66 11.22 +/- 0.53 0.102% * 0.5146% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 12.55 +/- 0.45 0.052% * 0.4782% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.68 +/- 0.30 0.020% * 0.3019% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.44 +/- 0.36 0.005% * 0.5044% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.38 +/- 0.39 0.002% * 0.5285% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 23.07 +/- 0.21 0.001% * 0.4454% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 25.10 +/- 0.35 0.001% * 0.3663% (0.69 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.61, residual support = 5.52: HA LEU 63 - HN LYS+ 66 3.25 +/- 0.12 99.998% * 98.5946% (0.99 1.61 5.52) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 23.32 +/- 0.42 0.001% * 0.8504% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.95 +/- 0.39 0.001% * 0.5550% (0.45 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 3.92, residual support = 15.9: HA ALA 64 - HN LYS+ 66 4.08 +/- 0.11 76.818% * 74.9142% (0.95 3.78 6.76) = 91.325% kept QE LYS+ 66 - HN LYS+ 66 5.07 +/- 0.36 22.047% * 24.7888% (0.22 5.32 111.90) = 8.673% kept HB2 PHE 72 - HN LYS+ 66 8.30 +/- 0.36 1.132% * 0.0932% (0.22 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 66 22.01 +/- 0.58 0.003% * 0.2037% (0.49 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.737, support = 5.25, residual support = 89.7: O QB LYS+ 66 - HN LYS+ 66 2.30 +/- 0.10 83.784% * 35.0578% (0.65 5.00 111.90) = 73.902% kept QB LYS+ 65 - HN LYS+ 66 3.04 +/- 0.06 16.197% * 64.0415% (0.99 5.96 26.66) = 26.098% kept HB3 GLN 17 - HN LYS+ 66 10.00 +/- 0.51 0.014% * 0.1140% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.63 +/- 0.24 0.003% * 0.2124% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 14.71 +/- 0.50 0.001% * 0.0971% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 18.04 +/- 0.59 0.000% * 0.1943% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.97 +/- 0.77 0.000% * 0.2162% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 19.08 +/- 0.85 0.000% * 0.0669% (0.31 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.47, 7.27, 117.25 ppm): 10 chemical-shift based assignments, quality = 0.422, support = 4.02, residual support = 73.8: QG LYS+ 66 - HN LYS+ 66 3.01 +/- 0.54 86.371% * 19.9893% (0.15 4.55 111.90) = 62.506% kept HG LEU 67 - HN LYS+ 66 5.18 +/- 1.16 13.431% * 77.1024% (0.87 3.12 10.18) = 37.491% kept HG LEU 40 - HN LYS+ 66 10.94 +/- 0.64 0.051% * 0.4349% (0.76 0.02 0.02) = 0.001% QB ALA 120 - HN LYS+ 66 11.23 +/- 0.40 0.040% * 0.5492% (0.97 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.45 +/- 0.92 0.041% * 0.4557% (0.80 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 66 13.20 +/- 0.76 0.018% * 0.5492% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 12.68 +/- 0.64 0.019% * 0.4349% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 13.43 +/- 0.24 0.013% * 0.1582% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.43 +/- 0.47 0.014% * 0.1126% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 21.58 +/- 1.61 0.001% * 0.2136% (0.38 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.1, residual support = 6.76: QB ALA 64 - HN LYS+ 66 4.39 +/- 0.10 100.000% *100.0000% (0.95 3.10 6.76) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 159.8: O HA LYS+ 65 - HN LYS+ 65 2.83 +/- 0.03 99.695% * 97.8022% (0.64 6.08 159.82) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.63 +/- 0.38 0.280% * 0.3365% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 13.07 +/- 0.51 0.011% * 0.3298% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.45 +/- 0.49 0.006% * 0.1974% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.55 +/- 0.41 0.002% * 0.2255% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.57 +/- 0.33 0.004% * 0.0869% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.53 +/- 0.46 0.001% * 0.2665% (0.53 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.75 +/- 0.66 0.001% * 0.1189% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 21.32 +/- 0.23 0.001% * 0.1697% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 24.12 +/- 0.38 0.000% * 0.3365% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 22.18 +/- 0.39 0.000% * 0.0690% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 25.11 +/- 0.36 0.000% * 0.0611% (0.12 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 4.74, residual support = 28.0: O HA ALA 64 - HN LYS+ 65 3.58 +/- 0.03 95.259% * 99.5860% (0.65 4.74 27.99) = 99.995% kept QE LYS+ 66 - HN LYS+ 65 6.67 +/- 0.67 2.847% * 0.0989% (0.15 0.02 26.66) = 0.003% HB2 PHE 72 - HN LYS+ 65 6.98 +/- 0.40 1.892% * 0.0989% (0.15 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 65 21.95 +/- 0.61 0.002% * 0.2162% (0.34 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.528, support = 6.69, residual support = 159.8: O QB LYS+ 65 - HN LYS+ 65 2.10 +/- 0.07 98.744% * 97.7247% (0.53 6.69 159.82) = 99.995% kept QB LYS+ 66 - HN LYS+ 65 4.43 +/- 0.20 1.218% * 0.3616% (0.65 0.02 26.66) = 0.005% HB3 GLN 17 - HN LYS+ 65 8.17 +/- 0.57 0.032% * 0.0851% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 12.27 +/- 0.28 0.003% * 0.2776% (0.50 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 12.49 +/- 0.93 0.003% * 0.1435% (0.26 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 14.55 +/- 0.66 0.001% * 0.3061% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 16.92 +/- 0.60 0.000% * 0.3789% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.66 +/- 0.73 0.000% * 0.3316% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 19.25 +/- 0.93 0.000% * 0.2473% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 20.16 +/- 0.35 0.000% * 0.1435% (0.26 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.4, residual support = 159.8: HG2 LYS+ 65 - HN LYS+ 65 3.42 +/- 0.27 96.657% * 91.2446% (0.14 5.40 159.82) = 99.965% kept HG LEU 67 - HN LYS+ 65 6.84 +/- 1.14 2.978% * 0.8982% (0.36 0.02 0.02) = 0.030% HB3 LEU 40 - HN LYS+ 65 12.33 +/- 0.97 0.058% * 1.7034% (0.69 0.02 0.02) = 0.001% QB ALA 120 - HN LYS+ 65 12.66 +/- 0.40 0.043% * 1.6150% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 11.40 +/- 0.42 0.076% * 0.8310% (0.34 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 65 13.30 +/- 0.80 0.034% * 1.6150% (0.65 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 65 11.62 +/- 0.88 0.073% * 0.7019% (0.28 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 65 12.62 +/- 0.69 0.044% * 0.7019% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 14.43 +/- 1.27 0.023% * 0.2634% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.34 +/- 0.30 0.013% * 0.4257% (0.17 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.224, support = 4.7, residual support = 134.7: HG3 LYS+ 65 - HN LYS+ 65 3.57 +/- 0.47 85.615% * 43.1085% (0.17 5.19 159.82) = 84.162% kept HB2 LEU 63 - HN LYS+ 65 5.02 +/- 0.25 13.535% * 51.2942% (0.50 2.12 1.48) = 15.832% kept HB3 ASP- 44 - HN LYS+ 65 10.18 +/- 0.44 0.194% * 0.5565% (0.58 0.02 0.02) = 0.002% HB VAL 42 - HN LYS+ 65 8.82 +/- 0.48 0.486% * 0.1661% (0.17 0.02 0.02) = 0.002% QB ALA 124 - HN LYS+ 65 12.51 +/- 0.59 0.059% * 0.6303% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 15.17 +/- 0.39 0.017% * 0.6604% (0.68 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 15.70 +/- 0.59 0.014% * 0.6604% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 13.35 +/- 0.45 0.038% * 0.2056% (0.21 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 18.33 +/- 0.24 0.006% * 0.6648% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.68 +/- 0.43 0.007% * 0.2739% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.54 +/- 0.44 0.005% * 0.3505% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.86 +/- 0.84 0.007% * 0.1319% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 17.23 +/- 0.51 0.008% * 0.1167% (0.12 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 21.20 +/- 1.20 0.002% * 0.4041% (0.42 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 20.58 +/- 0.41 0.003% * 0.2987% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.87 +/- 0.38 0.003% * 0.2501% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 22.91 +/- 1.16 0.001% * 0.2273% (0.24 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.74, residual support = 28.0: QB ALA 64 - HN LYS+ 65 2.76 +/- 0.14 100.000% *100.0000% (0.65 4.74 27.99) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 7.06: HA ALA 61 - HN ALA 64 3.56 +/- 0.15 99.205% * 95.1123% (0.95 0.75 7.06) = 99.983% kept HD2 PRO 68 - HN ALA 64 8.55 +/- 0.34 0.564% * 2.1470% (0.80 0.02 0.02) = 0.013% HD3 PRO 58 - HN ALA 64 9.97 +/- 0.21 0.207% * 1.7345% (0.65 0.02 0.02) = 0.004% HA VAL 75 - HN ALA 64 14.44 +/- 0.29 0.023% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.23, residual support = 20.7: O HA ALA 64 - HN ALA 64 2.81 +/- 0.02 98.157% * 99.5361% (0.95 4.23 20.68) = 99.998% kept HB2 PHE 72 - HN ALA 64 5.70 +/- 0.46 1.605% * 0.1108% (0.22 0.02 40.19) = 0.002% QE LYS+ 66 - HN ALA 64 7.81 +/- 0.51 0.237% * 0.1108% (0.22 0.02 6.76) = 0.000% HB3 ASN 35 - HN ALA 64 20.50 +/- 0.70 0.001% * 0.2422% (0.49 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 894 (1.80, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 4.69, residual support = 26.4: QB LYS+ 65 - HN ALA 64 4.34 +/- 0.11 69.426% * 82.4589% (0.92 4.87 27.99) = 92.418% kept QB LYS+ 66 - HN ALA 64 5.04 +/- 0.24 29.057% * 16.1485% (0.34 2.58 6.76) = 7.575% kept HB3 GLN 17 - HN ALA 64 8.83 +/- 0.34 1.007% * 0.3066% (0.84 0.02 2.45) = 0.005% HB2 LEU 71 - HN ALA 64 10.99 +/- 0.39 0.274% * 0.3472% (0.95 0.02 0.02) = 0.002% HG2 PRO 93 - HN ALA 64 14.93 +/- 0.61 0.043% * 0.2226% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 12.61 +/- 0.60 0.123% * 0.0726% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.95 +/- 0.68 0.014% * 0.3066% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.71 +/- 0.92 0.051% * 0.0726% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 21.82 +/- 0.54 0.004% * 0.0643% (0.18 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.31, residual support = 55.1: HB2 LEU 63 - HN ALA 64 2.84 +/- 0.27 97.281% * 96.8440% (0.73 7.31 55.14) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.82 +/- 0.60 1.726% * 0.0910% (0.25 0.02 27.99) = 0.002% HB3 ASP- 44 - HN ALA 64 7.78 +/- 0.44 0.279% * 0.3047% (0.84 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 64 6.63 +/- 0.59 0.637% * 0.0910% (0.25 0.02 0.02) = 0.001% HB3 PRO 93 - HN ALA 64 13.07 +/- 0.43 0.013% * 0.3616% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 13.06 +/- 0.59 0.012% * 0.3451% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 13.43 +/- 0.66 0.010% * 0.3616% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.60 +/- 0.46 0.022% * 0.1126% (0.31 0.02 0.27) = 0.000% QB ALA 84 - HN ALA 64 16.33 +/- 0.25 0.003% * 0.3640% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 16.19 +/- 0.52 0.003% * 0.1920% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 16.35 +/- 0.49 0.003% * 0.1500% (0.41 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 19.04 +/- 1.27 0.001% * 0.2213% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.83 +/- 0.56 0.003% * 0.0639% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 18.76 +/- 0.50 0.001% * 0.1636% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.81 +/- 0.47 0.001% * 0.1369% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.90 +/- 0.85 0.002% * 0.0722% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 20.97 +/- 1.19 0.001% * 0.1245% (0.34 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.05, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 6.87, residual support = 55.1: HG LEU 63 - HN ALA 64 4.50 +/- 0.71 95.103% * 98.6075% (0.53 6.87 55.14) = 99.994% kept QD1 ILE 119 - HN ALA 64 7.72 +/- 0.38 4.533% * 0.1080% (0.20 0.02 0.02) = 0.005% HB2 LEU 104 - HN ALA 64 13.21 +/- 0.40 0.198% * 0.2447% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN ALA 64 15.40 +/- 0.60 0.073% * 0.5039% (0.92 0.02 0.02) = 0.000% QG2 VAL 108 - HN ALA 64 15.73 +/- 0.38 0.067% * 0.3311% (0.61 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.53 +/- 0.31 0.025% * 0.2049% (0.38 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 3 structures by 0.02 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.81, residual support = 55.1: HB3 LEU 63 - HN ALA 64 3.50 +/- 0.39 94.315% * 99.3396% (0.97 6.81 55.14) = 99.992% kept QG1 VAL 18 - HN ALA 64 6.19 +/- 0.24 3.333% * 0.1592% (0.53 0.02 8.16) = 0.006% QG1 VAL 70 - HN ALA 64 7.10 +/- 0.32 1.603% * 0.1244% (0.41 0.02 0.02) = 0.002% QD1 LEU 123 - HN ALA 64 8.94 +/- 0.65 0.610% * 0.0673% (0.22 0.02 0.02) = 0.000% QD1 LEU 71 - HN ALA 64 10.83 +/- 0.57 0.130% * 0.0673% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 16.54 +/- 0.27 0.010% * 0.2422% (0.80 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 1 structures by 0.01 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 6.18, residual support = 55.1: QD2 LEU 63 - HN ALA 64 4.57 +/- 0.29 44.279% * 60.5194% (1.00 5.83 55.14) = 56.155% kept QD1 LEU 63 - HN ALA 64 4.43 +/- 0.27 53.687% * 38.9688% (0.57 6.63 55.14) = 43.841% kept QD2 LEU 115 - HN ALA 64 8.35 +/- 0.32 1.218% * 0.0517% (0.25 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 64 10.37 +/- 0.37 0.351% * 0.1259% (0.61 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.70 +/- 0.33 0.289% * 0.1175% (0.57 0.02 0.27) = 0.001% QD2 LEU 98 - HN ALA 64 12.44 +/- 0.38 0.115% * 0.0853% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.30 +/- 1.19 0.037% * 0.0853% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 16.16 +/- 0.63 0.025% * 0.0462% (0.22 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.946, support = 4.23, residual support = 20.7: O QB ALA 64 - HN ALA 64 2.00 +/- 0.06 100.000% *100.0000% (0.95 4.23 20.68) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.59 +/- 0.02 99.950% * 99.3635% (0.97 5.25 42.52) = 100.000% kept HA SER 117 - HN LEU 63 12.99 +/- 0.44 0.046% * 0.1612% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 20.71 +/- 0.32 0.003% * 0.3140% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 25.80 +/- 0.30 0.001% * 0.1612% (0.41 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 11.7: HA PHE 60 - HN LEU 63 3.05 +/- 0.09 99.889% * 92.4872% (0.69 1.50 11.67) = 99.999% kept QB SER 117 - HN LEU 63 12.41 +/- 0.34 0.023% * 1.7794% (0.99 0.02 0.02) = 0.000% HA LYS+ 121 - HN LEU 63 12.36 +/- 0.46 0.024% * 1.3720% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN LEU 63 10.86 +/- 0.50 0.053% * 0.6124% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN LEU 63 14.57 +/- 0.30 0.009% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.97 +/- 0.15 0.002% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.19 +/- 0.27 0.002% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 242.8: O HA LEU 63 - HN LEU 63 2.79 +/- 0.03 99.999% * 99.6052% (0.76 7.54 242.78) = 100.000% kept HA2 GLY 101 - HN LEU 63 21.64 +/- 0.33 0.000% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 21.22 +/- 0.58 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 42.5: HB2 ASP- 62 - HN LEU 63 3.18 +/- 0.51 99.974% * 99.7495% (0.98 5.25 42.52) = 100.000% kept HB2 PRO 52 - HN LEU 63 15.35 +/- 0.35 0.011% * 0.1738% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 14.60 +/- 0.29 0.015% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HB3 ASP- 62 - HN LEU 63 3.12 +/- 0.41 99.986% * 98.9535% (0.95 5.25 42.52) = 100.000% kept HG3 MET 96 - HN LEU 63 14.73 +/- 0.39 0.012% * 0.3678% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 23.45 +/- 1.82 0.001% * 0.2893% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 23.97 +/- 0.51 0.001% * 0.2256% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 24.05 +/- 1.04 0.001% * 0.1638% (0.41 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.95, residual support = 242.8: O HB2 LEU 63 - HN LEU 63 2.17 +/- 0.08 99.774% * 97.0916% (0.73 7.95 242.78) = 100.000% kept HB3 ASP- 44 - HN LEU 63 7.87 +/- 0.34 0.047% * 0.2808% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 63 6.82 +/- 0.49 0.122% * 0.0838% (0.25 0.02 1.48) = 0.000% HB VAL 42 - HN LEU 63 8.02 +/- 0.43 0.043% * 0.0838% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.98 +/- 0.33 0.004% * 0.3333% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.48 +/- 0.47 0.003% * 0.3181% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.38 +/- 0.57 0.001% * 0.3333% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.90 +/- 0.47 0.001% * 0.1382% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 13.53 +/- 0.38 0.002% * 0.1038% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 16.66 +/- 0.22 0.001% * 0.3355% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.86 +/- 0.42 0.001% * 0.1769% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 17.00 +/- 0.34 0.000% * 0.1262% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 20.05 +/- 1.39 0.000% * 0.2039% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 17.13 +/- 0.52 0.000% * 0.0589% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 20.60 +/- 0.46 0.000% * 0.1507% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 19.29 +/- 0.78 0.000% * 0.0665% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.54 +/- 1.22 0.000% * 0.1147% (0.34 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.55, residual support = 242.8: HG LEU 63 - HN LEU 63 3.03 +/- 0.47 99.770% * 99.5028% (1.00 7.55 242.78) = 100.000% kept QG1 VAL 107 - HN LEU 63 9.18 +/- 0.32 0.202% * 0.0463% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.97 +/- 0.56 0.026% * 0.1919% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.80 +/- 0.33 0.002% * 0.2590% (0.98 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 4 structures by 0.07 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.58, residual support = 242.8: O HB3 LEU 63 - HN LEU 63 3.44 +/- 0.08 97.613% * 99.4065% (0.97 7.58 242.78) = 99.997% kept QG1 VAL 18 - HN LEU 63 7.56 +/- 0.23 0.892% * 0.1430% (0.53 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 63 7.53 +/- 0.51 0.953% * 0.0605% (0.22 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.34 +/- 0.30 0.492% * 0.1118% (0.41 0.02 0.02) = 0.001% QG1 VAL 108 - HN LEU 63 15.55 +/- 0.19 0.012% * 0.2177% (0.80 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 63 12.85 +/- 0.55 0.038% * 0.0605% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 6.98, residual support = 242.8: QD1 LEU 63 - HN LEU 63 3.53 +/- 0.14 56.678% * 48.0131% (0.90 6.54 242.78) = 56.065% kept QD2 LEU 63 - HN LEU 63 3.67 +/- 0.74 41.393% * 51.5150% (0.84 7.54 242.78) = 43.931% kept QD2 LEU 115 - HN LEU 63 6.26 +/- 0.27 1.796% * 0.0926% (0.57 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 63 12.27 +/- 0.29 0.031% * 0.1467% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 11.71 +/- 0.32 0.042% * 0.0455% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.26 +/- 0.40 0.031% * 0.0505% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 13.39 +/- 0.37 0.019% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 17.28 +/- 0.59 0.004% * 0.0861% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.33 +/- 1.22 0.006% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.49 +/- 0.30 99.994% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.46 +/- 0.35 0.003% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.99 +/- 0.19 0.003% * 0.1048% (0.17 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.45, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 3.84, residual support = 41.0: O HB3 ASP- 62 - HN ASP- 62 2.52 +/- 0.34 99.998% * 98.5739% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 16.35 +/- 0.34 0.002% * 0.5012% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 25.24 +/- 1.91 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 25.06 +/- 0.48 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 25.04 +/- 0.98 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.328, support = 0.0187, residual support = 0.0187: QB LYS+ 66 - HN ASP- 62 6.19 +/- 0.37 92.821% * 5.0993% (0.32 0.02 0.02) = 88.637% kept HG LEU 123 - HN ASP- 62 11.91 +/- 0.64 2.080% * 12.8527% (0.82 0.02 0.02) = 5.007% kept HG3 PRO 68 - HN ASP- 62 12.94 +/- 0.40 1.204% * 8.7895% (0.56 0.02 0.02) = 1.982% HB3 ASP- 105 - HN ASP- 62 13.61 +/- 0.30 0.861% * 7.1484% (0.45 0.02 0.02) = 1.153% HB3 PRO 52 - HN ASP- 62 16.08 +/- 0.34 0.322% * 12.8527% (0.82 0.02 0.02) = 0.775% HG2 ARG+ 54 - HN ASP- 62 14.95 +/- 0.40 0.507% * 7.6923% (0.49 0.02 0.02) = 0.730% HG2 PRO 93 - HN ASP- 62 13.11 +/- 0.62 1.119% * 2.3795% (0.15 0.02 0.02) = 0.499% HB VAL 41 - HN ASP- 62 16.00 +/- 0.40 0.328% * 7.6923% (0.49 0.02 0.02) = 0.473% QB LYS+ 106 - HN ASP- 62 15.73 +/- 0.31 0.367% * 3.3879% (0.21 0.02 0.02) = 0.233% HG12 ILE 103 - HN ASP- 62 19.30 +/- 0.85 0.112% * 9.8662% (0.63 0.02 0.02) = 0.207% QB LYS+ 33 - HN ASP- 62 18.95 +/- 0.53 0.121% * 5.5858% (0.35 0.02 0.02) = 0.126% HB ILE 103 - HN ASP- 62 20.60 +/- 0.34 0.072% * 8.2409% (0.52 0.02 0.02) = 0.111% HB3 GLN 90 - HN ASP- 62 22.49 +/- 0.61 0.043% * 4.6346% (0.29 0.02 0.02) = 0.037% QB LYS+ 81 - HN ASP- 62 22.43 +/- 0.29 0.043% * 3.7777% (0.24 0.02 0.02) = 0.030% Distance limit 4.59 A violated in 20 structures by 1.57 A, eliminated. Peak unassigned. Peak 912 (1.42, 7.86, 120.86 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 2.79, residual support = 8.33: QB ALA 61 - HN ASP- 62 2.77 +/- 0.09 98.827% * 94.7960% (0.80 2.79 8.33) = 99.994% kept QG LYS+ 66 - HN ASP- 62 6.23 +/- 0.90 1.049% * 0.4468% (0.52 0.02 0.02) = 0.005% HB3 LEU 67 - HN ASP- 62 9.67 +/- 0.77 0.064% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.91 +/- 0.27 0.027% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.53 +/- 0.46 0.012% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.60 +/- 0.52 0.005% * 0.7301% (0.85 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.71 +/- 0.20 0.007% * 0.3028% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.75 +/- 0.68 0.005% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.05 +/- 0.94 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.35 +/- 0.28 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 21.06 +/- 0.89 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.27 +/- 1.59 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.82, 7.59, 120.97 ppm): 10 chemical-shift based assignments, quality = 0.846, support = 1.6, residual support = 3.29: QB LYS+ 65 - HN LEU 63 4.74 +/- 0.19 47.717% * 54.8534% (0.76 1.93 1.48) = 55.184% kept QB LYS+ 66 - HN LEU 63 4.69 +/- 0.31 51.300% * 41.4293% (0.95 1.18 5.52) = 44.809% kept HG LEU 123 - HN LEU 63 10.73 +/- 0.83 0.404% * 0.2787% (0.38 0.02 0.02) = 0.002% HG2 PRO 93 - HN LEU 63 13.61 +/- 0.58 0.086% * 0.7361% (0.99 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 63 13.24 +/- 0.32 0.097% * 0.5393% (0.73 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 11.22 +/- 0.45 0.275% * 0.1653% (0.22 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.14 +/- 0.35 0.066% * 0.5947% (0.80 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 17.40 +/- 0.84 0.020% * 0.4804% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 18.51 +/- 0.59 0.013% * 0.6442% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 17.01 +/- 0.35 0.022% * 0.2787% (0.38 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 4.99, residual support = 41.9: O HA PHE 60 - HN ALA 61 3.63 +/- 0.01 99.857% * 97.6170% (0.69 4.99 41.93) = 99.999% kept HB THR 94 - HN ALA 61 13.26 +/- 0.29 0.043% * 0.3911% (0.69 0.02 0.02) = 0.000% QB SER 117 - HN ALA 61 14.19 +/- 0.21 0.028% * 0.5644% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 15.41 +/- 0.17 0.017% * 0.4756% (0.84 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.95 +/- 0.33 0.014% * 0.4352% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 14.32 +/- 0.35 0.027% * 0.1942% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.92 +/- 0.32 0.014% * 0.3224% (0.57 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.76, residual support = 18.0: O HA ALA 61 - HN ALA 61 2.75 +/- 0.02 98.718% * 98.6245% (0.95 2.76 17.97) = 99.994% kept HD3 PRO 58 - HN ALA 61 5.70 +/- 0.09 1.266% * 0.4881% (0.65 0.02 1.04) = 0.006% HD2 PRO 68 - HN ALA 61 13.17 +/- 0.39 0.008% * 0.6042% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.23 +/- 0.25 0.008% * 0.2832% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.91, residual support = 41.9: HB2 PHE 60 - HN ALA 61 2.45 +/- 0.41 99.948% * 99.4686% (0.84 4.91 41.93) = 100.000% kept HB THR 46 - HN ALA 61 9.32 +/- 0.33 0.051% * 0.0961% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 17.34 +/- 0.40 0.001% * 0.4354% (0.90 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.99, residual support = 41.9: HB3 PHE 60 - HN ALA 61 3.42 +/- 0.54 99.953% * 99.1911% (0.98 4.99 41.93) = 100.000% kept HB2 PHE 97 - HN ALA 61 14.00 +/- 0.19 0.027% * 0.1667% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 16.54 +/- 0.83 0.011% * 0.3517% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 17.29 +/- 0.54 0.008% * 0.1522% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 23.30 +/- 0.75 0.001% * 0.1383% (0.34 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.02, residual support = 18.0: O QB ALA 61 - HN ALA 61 2.03 +/- 0.05 99.941% * 95.4786% (0.73 4.02 17.97) = 100.000% kept QG LYS+ 66 - HN ALA 61 8.46 +/- 0.83 0.023% * 0.6415% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 9.17 +/- 0.58 0.013% * 0.3970% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.70 +/- 0.76 0.005% * 0.5677% (0.87 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.73 +/- 0.29 0.008% * 0.3186% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 10.90 +/- 1.08 0.005% * 0.3186% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.33 +/- 0.20 0.002% * 0.6487% (0.99 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.55 +/- 1.00 0.001% * 0.3970% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.35 +/- 0.49 0.001% * 0.2691% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 17.65 +/- 0.94 0.000% * 0.3443% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.09 +/- 1.45 0.000% * 0.6191% (0.95 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.09, residual support = 37.8: HD3 PRO 58 - HN PHE 59 2.26 +/- 0.01 99.882% * 99.4982% (0.76 6.09 37.84) = 100.000% kept HA ALA 61 - HN PHE 59 6.98 +/- 0.08 0.116% * 0.1138% (0.26 0.02 0.49) = 0.000% HA VAL 75 - HN PHE 59 15.49 +/- 0.18 0.001% * 0.3219% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.78 +/- 0.34 0.001% * 0.0660% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 56.1: O HB2 PHE 59 - HN PHE 59 2.61 +/- 0.12 99.691% * 98.1866% (0.76 4.37 56.05) = 99.999% kept QB PHE 55 - HN PHE 59 7.24 +/- 0.09 0.226% * 0.4285% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 9.47 +/- 0.52 0.049% * 0.3111% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.61 +/- 0.32 0.014% * 0.3929% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 11.55 +/- 0.99 0.016% * 0.2747% (0.47 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.79 +/- 0.53 0.003% * 0.4062% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 56.1: O HB3 PHE 59 - HN PHE 59 2.12 +/- 0.10 99.983% * 99.8372% (0.67 4.98 56.05) = 100.000% kept HB2 PHE 95 - HN PHE 59 9.11 +/- 0.23 0.017% * 0.0713% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 18.02 +/- 0.23 0.000% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.29, residual support = 37.8: O HB2 PRO 58 - HN PHE 59 4.30 +/- 0.02 99.333% * 95.4540% (0.19 6.29 37.84) = 99.993% kept HB2 GLN 116 - HN PHE 59 10.17 +/- 0.39 0.591% * 1.0172% (0.64 0.02 0.02) = 0.006% HB3 PHE 97 - HN PHE 59 14.86 +/- 0.29 0.059% * 0.8366% (0.53 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 59 19.31 +/- 0.47 0.012% * 0.9752% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 25.18 +/- 0.59 0.002% * 1.1242% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 24.85 +/- 0.66 0.003% * 0.5928% (0.38 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.29, residual support = 37.8: HG2 PRO 58 - HN PHE 59 3.01 +/- 0.04 99.753% * 98.7255% (0.76 6.29 37.84) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.96 +/- 0.28 0.146% * 0.1317% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 11.51 +/- 0.32 0.032% * 0.3141% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 10.39 +/- 0.17 0.059% * 0.0561% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 15.15 +/- 0.27 0.006% * 0.0434% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.66 +/- 0.34 0.002% * 0.0891% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 22.64 +/- 0.84 0.001% * 0.3197% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 29.04 +/- 2.71 0.000% * 0.3204% (0.77 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 6.29, residual support = 37.8: O HB3 PRO 58 - HN PHE 59 3.45 +/- 0.03 97.418% * 98.8018% (0.69 6.29 37.84) = 99.998% kept HB ILE 56 - HN PHE 59 6.34 +/- 0.04 2.539% * 0.0874% (0.19 0.02 14.43) = 0.002% HB2 MET 92 - HN PHE 59 14.53 +/- 0.55 0.018% * 0.2545% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 14.20 +/- 0.22 0.020% * 0.0874% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 20.05 +/- 0.46 0.003% * 0.1984% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 22.24 +/- 1.10 0.001% * 0.1844% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 25.44 +/- 0.47 0.001% * 0.1315% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 29.36 +/- 2.32 0.000% * 0.2545% (0.56 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 2.83, residual support = 14.4: QG1 ILE 56 - HN PHE 59 4.04 +/- 0.12 99.676% * 96.6258% (0.67 2.83 14.43) = 99.999% kept HB3 MET 92 - HN PHE 59 12.98 +/- 0.54 0.093% * 0.3525% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 13.39 +/- 0.49 0.079% * 0.2682% (0.26 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 14.95 +/- 0.16 0.039% * 0.4769% (0.47 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 15.95 +/- 0.79 0.029% * 0.6296% (0.62 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 18.72 +/- 0.83 0.011% * 0.6567% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 14.52 +/- 0.37 0.048% * 0.1213% (0.12 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 17.01 +/- 0.26 0.018% * 0.2682% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.96 +/- 0.83 0.007% * 0.6009% (0.59 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 0.0196, residual support = 1.94: HA ALA 61 - HN ALA 57 7.79 +/- 0.11 98.887% * 14.7090% (0.34 0.02 1.98) = 98.020% kept HD2 PRO 68 - HN ALA 57 17.47 +/- 0.36 0.788% * 22.6869% (0.53 0.02 0.02) = 1.204% HA VAL 24 - HN ALA 57 21.48 +/- 0.33 0.227% * 41.6148% (0.97 0.02 0.02) = 0.637% HA LYS+ 38 - HN ALA 57 24.72 +/- 0.33 0.098% * 20.9893% (0.49 0.02 0.02) = 0.138% Distance limit 3.74 A violated in 20 structures by 4.05 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.336, support = 0.0199, residual support = 0.0199: HB3 CYS 53 - HN ALA 57 7.26 +/- 0.46 72.446% * 30.3140% (0.34 0.02 0.02) = 76.058% kept HD2 ARG+ 54 - HN ALA 57 10.23 +/- 0.85 10.966% * 36.5352% (0.41 0.02 0.02) = 13.876% kept HD3 PRO 93 - HN ALA 57 9.38 +/- 0.32 16.048% * 17.5871% (0.20 0.02 0.02) = 9.775% kept HD3 PRO 68 - HN ALA 57 16.53 +/- 0.48 0.539% * 15.5637% (0.18 0.02 0.02) = 0.290% Distance limit 4.75 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.621, support = 4.47, residual support = 23.0: HB3 PRO 58 - HN ALA 57 5.11 +/- 0.02 29.698% * 75.0898% (0.90 4.23 25.53) = 57.370% kept HB ILE 56 - HN ALA 57 4.43 +/- 0.03 70.049% * 23.6546% (0.25 4.79 19.70) = 42.628% kept HB2 MET 92 - HN ALA 57 12.50 +/- 0.61 0.145% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 13.40 +/- 0.21 0.092% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 19.64 +/- 0.42 0.009% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 22.70 +/- 1.17 0.004% * 0.2084% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 26.19 +/- 0.41 0.002% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 30.25 +/- 2.38 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.46, residual support = 22.7: O QB ALA 57 - HN ALA 57 3.02 +/- 0.02 99.833% * 97.6822% (0.92 4.46 22.74) = 99.999% kept HD2 LYS+ 74 - HN ALA 57 9.45 +/- 0.50 0.113% * 0.4704% (0.99 0.02 0.02) = 0.001% QD LYS+ 65 - HN ALA 57 12.02 +/- 0.94 0.031% * 0.2310% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.89 +/- 0.27 0.011% * 0.4256% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 14.64 +/- 0.27 0.008% * 0.2497% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.38 +/- 0.41 0.003% * 0.3070% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.75 +/- 0.40 0.001% * 0.1951% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.51 +/- 1.11 0.001% * 0.3070% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 25.20 +/- 0.35 0.000% * 0.1320% (0.28 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.71, residual support = 19.7: QG2 ILE 56 - HN ALA 57 2.80 +/- 0.11 99.924% * 97.1607% (0.87 4.71 19.70) = 100.000% kept HG2 LYS+ 74 - HN ALA 57 10.18 +/- 0.93 0.054% * 0.2132% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 12.94 +/- 1.09 0.013% * 0.4589% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 16.85 +/- 0.42 0.002% * 0.4589% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 16.87 +/- 0.45 0.002% * 0.3266% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 17.22 +/- 0.28 0.002% * 0.3266% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 18.68 +/- 0.91 0.001% * 0.1955% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.00 +/- 0.54 0.001% * 0.1622% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 21.47 +/- 0.85 0.001% * 0.2314% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 27.56 +/- 0.59 0.000% * 0.4661% (0.98 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 61.5: O HB2 ASN 69 - HD21 ASN 69 2.40 +/- 0.08 99.978% * 98.2919% (0.36 3.63 61.52) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.75 +/- 1.61 0.021% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.22 +/- 2.03 0.002% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.88 +/- 1.00 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.78 +/- 0.85 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 28.0: QG1 VAL 70 - HD21 ASN 69 3.16 +/- 0.94 99.292% * 97.4971% (0.32 4.15 28.01) = 99.997% kept HB3 LEU 63 - HD21 ASN 69 10.35 +/- 0.61 0.181% * 0.8299% (0.56 0.02 0.02) = 0.002% QD1 LEU 71 - HD21 ASN 69 8.80 +/- 1.37 0.312% * 0.2831% (0.19 0.02 0.02) = 0.001% QD1 LEU 123 - HD21 ASN 69 11.29 +/- 0.93 0.156% * 0.2831% (0.19 0.02 0.02) = 0.000% QG1 VAL 18 - HD21 ASN 69 12.47 +/- 0.38 0.058% * 0.5701% (0.39 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 21.85 +/- 0.90 0.002% * 0.5369% (0.36 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.348, support = 0.0191, residual support = 0.0191: HA LYS+ 99 - HD21 ASN 69 11.27 +/- 2.02 13.150% * 19.7883% (0.53 0.02 0.02) = 35.123% kept HA LEU 123 - HD21 ASN 69 12.59 +/- 1.09 14.005% * 14.3693% (0.39 0.02 0.02) = 27.164% kept HA LEU 40 - HD21 ASN 69 8.70 +/- 1.93 66.415% * 2.8311% (0.08 0.02 0.02) = 25.379% kept HA ASN 35 - HD21 ASN 69 14.06 +/- 2.13 3.420% * 17.4728% (0.47 0.02 0.02) = 8.066% kept HA PHE 59 - HD21 ASN 69 16.28 +/- 0.66 2.389% * 8.6000% (0.23 0.02 0.02) = 2.773% HA ILE 56 - HD21 ASN 69 21.31 +/- 0.52 0.425% * 16.7505% (0.45 0.02 0.02) = 0.962% HA ASP- 113 - HD21 ASN 69 24.07 +/- 0.63 0.196% * 20.1881% (0.54 0.02 0.02) = 0.534% Distance limit 5.14 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.65, residual support = 17.6: QB PHE 55 - HN ILE 56 2.54 +/- 0.03 98.169% * 97.8711% (0.97 4.65 17.57) = 99.992% kept HB3 CYS 53 - HN ILE 56 5.41 +/- 0.18 1.094% * 0.4206% (0.97 0.02 0.02) = 0.005% HD3 PRO 93 - HN ILE 56 6.50 +/- 0.36 0.374% * 0.4349% (1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - HN ILE 56 7.28 +/- 0.42 0.191% * 0.4023% (0.92 0.02 0.02) = 0.001% HB2 PHE 59 - HN ILE 56 7.34 +/- 0.15 0.169% * 0.3331% (0.76 0.02 14.43) = 0.001% HD3 PRO 68 - HN ILE 56 20.99 +/- 0.46 0.000% * 0.4320% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 18.56 +/- 0.40 0.001% * 0.0189% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.86 +/- 0.44 0.000% * 0.0183% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 20.35 +/- 0.42 0.000% * 0.0145% (0.03 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.32 +/- 0.63 0.000% * 0.0187% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 21.29 +/- 0.67 0.000% * 0.0183% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 28.23 +/- 0.65 0.000% * 0.0175% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.19, residual support = 111.8: O HB ILE 56 - HN ILE 56 2.35 +/- 0.07 99.559% * 97.2759% (0.87 5.19 111.83) = 100.000% kept HG2 ARG+ 54 - HN ILE 56 6.69 +/- 0.47 0.243% * 0.0757% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HN ILE 56 8.34 +/- 0.07 0.050% * 0.3461% (0.80 0.02 0.22) = 0.000% HB2 MET 92 - HN ILE 56 9.81 +/- 0.72 0.023% * 0.4088% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 8.74 +/- 0.53 0.041% * 0.0187% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 15.04 +/- 0.31 0.001% * 0.1938% (0.45 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.78 +/- 0.67 0.021% * 0.0084% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.21 +/- 0.76 0.001% * 0.1474% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 8.80 +/- 0.43 0.037% * 0.0029% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.43 +/- 0.52 0.000% * 0.1777% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.39 +/- 0.41 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 22.35 +/- 0.39 0.000% * 0.4312% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 11.33 +/- 0.40 0.008% * 0.0052% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 12.72 +/- 0.20 0.004% * 0.0077% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 15.62 +/- 0.60 0.001% * 0.0181% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 12.50 +/- 0.43 0.005% * 0.0037% (0.01 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.79 +/- 1.02 0.002% * 0.0064% (0.01 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.98 +/- 0.41 0.000% * 0.0667% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 29.80 +/- 0.43 0.000% * 0.4171% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 24.27 +/- 0.39 0.000% * 0.1202% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 17.88 +/- 0.42 0.001% * 0.0177% (0.04 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 23.48 +/- 0.34 0.000% * 0.0585% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 19.73 +/- 0.43 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 23.73 +/- 0.45 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 34.24 +/- 2.52 0.000% * 0.0667% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.55 +/- 0.59 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 26.59 +/- 0.44 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 29.26 +/- 2.65 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.28, residual support = 111.8: QG1 ILE 56 - HN ILE 56 4.10 +/- 0.05 95.761% * 98.0664% (0.87 5.28 111.83) = 99.996% kept HB3 MET 92 - HN ILE 56 8.49 +/- 0.73 1.412% * 0.1920% (0.45 0.02 0.02) = 0.003% HD2 LYS+ 111 - HN ILE 56 11.07 +/- 0.48 0.259% * 0.1461% (0.34 0.02 2.28) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.23 +/- 1.71 0.732% * 0.0149% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 9.11 +/- 0.41 0.835% * 0.0113% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 16.60 +/- 0.81 0.023% * 0.3429% (0.80 0.02 0.02) = 0.000% HB ILE 89 - HN ILE 56 15.04 +/- 0.35 0.040% * 0.1461% (0.34 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 16.85 +/- 0.21 0.020% * 0.2597% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 11.29 +/- 0.45 0.225% * 0.0142% (0.03 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 9.86 +/- 0.21 0.497% * 0.0063% (0.01 0.02 13.45) = 0.000% QD LYS+ 99 - HZ2 TRP 87 12.25 +/- 0.47 0.138% * 0.0155% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 22.49 +/- 0.74 0.004% * 0.3577% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 23.68 +/- 0.77 0.003% * 0.3273% (0.76 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 19.75 +/- 0.39 0.008% * 0.0661% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 16.52 +/- 0.39 0.023% * 0.0161% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 17.46 +/- 0.51 0.016% * 0.0083% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.23 +/- 0.97 0.004% * 0.0063% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 24.87 +/- 0.63 0.002% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.198, support = 0.985, residual support = 6.74: QB ALA 110 - HN ILE 56 3.46 +/- 0.13 97.946% * 55.4821% (0.20 0.99 6.75) = 99.915% kept HB3 LEU 115 - HN ILE 56 8.32 +/- 0.20 0.517% * 5.2482% (0.92 0.02 0.02) = 0.050% HG LEU 115 - HN ILE 56 8.56 +/- 0.15 0.433% * 2.1338% (0.38 0.02 0.02) = 0.017% QB ALA 61 - HN ILE 56 8.94 +/- 0.12 0.335% * 2.1338% (0.38 0.02 0.02) = 0.013% HG LEU 73 - HZ2 TRP 87 9.22 +/- 0.50 0.309% * 0.2213% (0.04 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 56 15.16 +/- 0.77 0.015% * 4.1284% (0.73 0.02 0.02) = 0.001% QB ALA 120 - HN ILE 56 15.08 +/- 0.15 0.014% * 2.1338% (0.38 0.02 0.02) = 0.001% HG LEU 73 - HN ILE 56 18.28 +/- 0.29 0.005% * 5.0987% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 11.40 +/- 0.76 0.090% * 0.2381% (0.04 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 56 18.71 +/- 0.96 0.004% * 4.7488% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 56 19.82 +/- 0.91 0.003% * 5.2482% (0.92 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 11.99 +/- 0.92 0.065% * 0.2278% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 56 18.89 +/- 0.73 0.004% * 2.9912% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HZ2 TRP 87 10.35 +/- 0.85 0.161% * 0.0549% (0.01 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 19.09 +/- 0.85 0.004% * 1.2657% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.59 +/- 1.52 0.001% * 5.4867% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 21.55 +/- 0.56 0.002% * 1.1251% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 20.72 +/- 0.43 0.002% * 0.8772% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 13.00 +/- 0.58 0.037% * 0.0488% (0.01 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 17.98 +/- 0.75 0.005% * 0.2061% (0.04 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 18.43 +/- 0.71 0.004% * 0.2278% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 17.02 +/- 0.49 0.007% * 0.1298% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 14.89 +/- 0.62 0.017% * 0.0381% (0.01 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 17.37 +/- 0.47 0.006% * 0.0926% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.39 +/- 0.87 0.002% * 0.1792% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 16.49 +/- 0.49 0.009% * 0.0488% (0.01 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 20.18 +/- 0.47 0.003% * 0.0926% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.82 +/- 1.07 0.002% * 0.0926% (0.02 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.69, residual support = 111.8: QG2 ILE 56 - HN ILE 56 3.07 +/- 0.09 99.289% * 98.1978% (1.00 5.69 111.83) = 100.000% kept QB ALA 91 - HN ILE 56 10.94 +/- 1.10 0.068% * 0.2507% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 7.60 +/- 0.42 0.464% * 0.0142% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 12.15 +/- 0.64 0.028% * 0.0683% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.90 +/- 0.28 0.001% * 0.3265% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 12.00 +/- 0.63 0.030% * 0.0109% (0.03 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 20.12 +/- 0.39 0.001% * 0.2507% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 19.96 +/- 0.53 0.001% * 0.2233% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.47 +/- 0.56 0.023% * 0.0097% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 20.23 +/- 0.40 0.001% * 0.1296% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 14.87 +/- 0.38 0.008% * 0.0150% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 14.26 +/- 0.66 0.011% * 0.0109% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 15.26 +/- 0.98 0.007% * 0.0142% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 12.14 +/- 0.58 0.028% * 0.0033% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 12.92 +/- 0.92 0.021% * 0.0026% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 22.32 +/- 1.01 0.001% * 0.0605% (0.18 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 15.64 +/- 0.93 0.006% * 0.0056% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 31.02 +/- 0.65 0.000% * 0.3265% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 14.27 +/- 0.45 0.010% * 0.0030% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 24.83 +/- 0.80 0.000% * 0.0769% (0.22 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.916, support = 5.28, residual support = 52.8: HB3 CYS 53 - HN ARG+ 54 3.68 +/- 0.27 60.058% * 34.9544% (0.94 5.20 31.05) = 67.597% kept HD2 ARG+ 54 - HN ARG+ 54 4.77 +/- 0.25 13.254% * 46.0747% (0.95 6.79 160.04) = 19.663% kept QB PHE 55 - HN ARG+ 54 4.38 +/- 0.03 21.340% * 18.5309% (0.76 3.41 2.45) = 12.733% kept HD3 PRO 93 - HN ARG+ 54 7.20 +/- 0.37 1.149% * 0.1217% (0.85 0.02 0.02) = 0.005% HB2 PHE 59 - HN ASP- 62 5.81 +/- 0.10 3.872% * 0.0134% (0.09 0.02 6.20) = 0.002% HB2 PHE 59 - HN ARG+ 54 11.16 +/- 0.16 0.077% * 0.0714% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 10.52 +/- 0.53 0.115% * 0.0220% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 11.40 +/- 0.11 0.069% * 0.0203% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 12.54 +/- 0.59 0.041% * 0.0252% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 15.27 +/- 1.19 0.013% * 0.0254% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 15.33 +/- 0.28 0.012% * 0.0228% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 23.90 +/- 0.50 0.001% * 0.1177% (0.82 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.38, residual support = 160.0: O HB2 ARG+ 54 - HN ARG+ 54 3.35 +/- 0.25 99.375% * 91.0544% (0.26 6.38 160.04) = 99.999% kept HB ILE 119 - HN ASP- 62 9.41 +/- 0.32 0.215% * 0.1088% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 10.31 +/- 0.48 0.124% * 0.1396% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 14.00 +/- 0.25 0.020% * 0.8226% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 11.74 +/- 0.61 0.059% * 0.1905% (0.18 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.48 +/- 0.42 0.025% * 0.1396% (0.13 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 14.81 +/- 0.61 0.015% * 0.2287% (0.21 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 17.17 +/- 0.21 0.006% * 0.5816% (0.54 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 16.50 +/- 0.29 0.007% * 0.3504% (0.32 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 19.24 +/- 0.55 0.003% * 0.7460% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.67 +/- 0.26 0.010% * 0.1539% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 12.03 +/- 0.71 0.052% * 0.0260% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 13.15 +/- 0.49 0.030% * 0.0428% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 14.42 +/- 0.18 0.017% * 0.0534% (0.05 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 13.68 +/- 0.18 0.023% * 0.0337% (0.03 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 23.32 +/- 0.31 0.001% * 0.7460% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 24.74 +/- 0.68 0.001% * 1.0183% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.50 +/- 0.71 0.004% * 0.1667% (0.15 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 24.68 +/- 0.65 0.001% * 0.8912% (0.82 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.62 +/- 0.50 0.005% * 0.1088% (0.10 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 24.32 +/- 0.50 0.001% * 0.5816% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 20.30 +/- 0.18 0.002% * 0.1799% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 18.22 +/- 0.21 0.004% * 0.0656% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 27.80 +/- 0.55 0.000% * 0.5405% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 23.59 +/- 0.67 0.001% * 0.1244% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 32.06 +/- 0.58 0.000% * 0.6646% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 25.38 +/- 0.62 0.001% * 0.1390% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 26.03 +/- 0.39 0.000% * 0.1011% (0.09 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.938, support = 6.5, residual support = 160.0: HG2 ARG+ 54 - HN ARG+ 54 3.08 +/- 0.13 94.813% * 96.9585% (0.94 6.50 160.04) = 99.994% kept HB3 PRO 52 - HN ARG+ 54 5.34 +/- 0.02 3.556% * 0.0928% (0.29 0.02 0.02) = 0.004% HB ILE 56 - HN ARG+ 54 6.21 +/- 0.17 1.473% * 0.1464% (0.46 0.02 0.02) = 0.002% HB ILE 56 - HN ASP- 62 10.64 +/- 0.09 0.057% * 0.0274% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.84 +/- 0.64 0.004% * 0.2903% (0.91 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.94 +/- 0.40 0.018% * 0.0543% (0.17 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.61 +/- 0.30 0.013% * 0.0562% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 18.09 +/- 0.34 0.002% * 0.2697% (0.85 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 18.32 +/- 0.54 0.002% * 0.2776% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 11.91 +/- 0.64 0.032% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 14.95 +/- 0.40 0.008% * 0.0558% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 20.21 +/- 0.40 0.001% * 0.3001% (0.94 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 15.73 +/- 0.31 0.006% * 0.0505% (0.16 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 18.95 +/- 0.53 0.002% * 0.0558% (0.18 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 25.31 +/- 0.39 0.000% * 0.2948% (0.93 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 16.08 +/- 0.34 0.005% * 0.0174% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 25.98 +/- 0.39 0.000% * 0.2981% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 26.26 +/- 0.40 0.000% * 0.2903% (0.91 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 22.07 +/- 0.51 0.001% * 0.0928% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.60 +/- 0.34 0.001% * 0.0552% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 22.49 +/- 0.61 0.001% * 0.0543% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 22.43 +/- 0.29 0.001% * 0.0520% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 18.21 +/- 0.51 0.002% * 0.0111% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 24.06 +/- 0.39 0.000% * 0.0595% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.60 +/- 0.50 0.001% * 0.0192% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 32.86 +/- 0.35 0.000% * 0.1026% (0.32 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.79, residual support = 8.32: QB ALA 61 - HN ASP- 62 2.77 +/- 0.09 97.829% * 72.1179% (0.16 2.79 8.33) = 99.952% kept QB ALA 110 - HN ARG+ 54 6.01 +/- 0.16 0.966% * 2.9948% (0.95 0.02 0.02) = 0.041% QG LYS+ 66 - HN ASP- 62 6.23 +/- 0.90 1.038% * 0.3399% (0.11 0.02 0.02) = 0.005% QB ALA 61 - HN ARG+ 54 10.41 +/- 0.17 0.035% * 2.7645% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HN ASP- 62 9.67 +/- 0.77 0.064% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.91 +/- 0.27 0.027% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 14.93 +/- 0.44 0.004% * 1.4577% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.53 +/- 0.46 0.012% * 0.2728% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.60 +/- 0.52 0.005% * 0.5554% (0.18 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 17.93 +/- 0.84 0.001% * 1.8164% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 19.56 +/- 0.89 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.71 +/- 0.20 0.007% * 0.2304% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.75 +/- 0.68 0.005% * 0.2948% (0.09 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 20.24 +/- 0.56 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 22.05 +/- 0.37 0.000% * 2.9683% (0.94 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 22.04 +/- 0.76 0.000% * 2.3980% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 20.34 +/- 0.23 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 23.45 +/- 0.86 0.000% * 1.5756% (0.50 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.05 +/- 0.94 0.001% * 0.5591% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.35 +/- 0.28 0.002% * 0.1397% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.88 +/- 0.22 0.000% * 0.7468% (0.24 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 21.06 +/- 0.89 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 30.00 +/- 1.45 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.27 +/- 1.59 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 947 (3.96, 9.57, 121.38 ppm): 12 chemical-shift based assignments, quality = 0.379, support = 3.61, residual support = 14.5: HD2 PRO 52 - HN GLY 51 2.32 +/- 0.35 75.360% * 45.5006% (0.34 3.84 16.21) = 73.642% kept O HA2 GLY 51 - HN GLY 51 2.78 +/- 0.09 24.517% * 50.0569% (0.49 2.96 9.55) = 26.357% kept QB SER 48 - HN GLY 51 6.71 +/- 0.49 0.119% * 0.5306% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.81 +/- 0.33 0.002% * 0.4491% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.11 +/- 0.71 0.000% * 0.6700% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 23.26 +/- 0.48 0.000% * 0.6409% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 18.76 +/- 0.79 0.000% * 0.1216% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 20.15 +/- 0.30 0.000% * 0.1731% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.92 +/- 0.40 0.000% * 0.6700% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 25.87 +/- 0.23 0.000% * 0.6567% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 27.24 +/- 0.22 0.000% * 0.3931% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.40 +/- 0.41 0.000% * 0.1374% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 6.34: O QB CYS 50 - HN CYS 50 2.82 +/- 0.07 99.488% * 94.4339% (0.69 1.00 6.34) = 99.988% kept HB3 ASP- 78 - HN CYS 50 7.21 +/- 0.55 0.423% * 2.2966% (0.84 0.02 0.02) = 0.010% QE LYS+ 74 - HN CYS 50 9.57 +/- 1.10 0.089% * 1.9966% (0.73 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 50 24.45 +/- 0.37 0.000% * 0.4242% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.46 +/- 0.41 0.000% * 0.8486% (0.31 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 1.05, residual support = 3.02: QB ALA 47 - HN CYS 50 2.39 +/- 0.14 99.995% * 95.6444% (0.57 1.05 3.02) = 100.000% kept QB ALA 64 - HN CYS 50 15.67 +/- 0.31 0.001% * 2.3435% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.71 +/- 0.32 0.002% * 1.4469% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.52 +/- 0.95 0.001% * 0.5652% (0.18 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.421, support = 3.94, residual support = 14.7: QB SER 48 - HN TRP 49 2.88 +/- 0.39 76.010% * 64.2980% (0.45 3.95 14.67) = 87.704% kept O HA SER 48 - HN TRP 49 3.61 +/- 0.01 21.815% * 31.3717% (0.22 3.88 14.67) = 12.281% kept HD2 PRO 52 - HN TRP 49 5.59 +/- 0.24 1.625% * 0.4703% (0.65 0.02 3.50) = 0.014% HA2 GLY 51 - HN TRP 49 6.74 +/- 0.35 0.534% * 0.1619% (0.22 0.02 0.02) = 0.002% QB SER 85 - HN TRP 49 15.03 +/- 0.47 0.004% * 0.7016% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 13.22 +/- 0.29 0.009% * 0.2480% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 17.72 +/- 0.79 0.002% * 0.2989% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 24.67 +/- 0.46 0.000% * 0.7206% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.47 +/- 0.42 0.000% * 0.7016% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 28.61 +/- 0.20 0.000% * 0.4994% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 28.88 +/- 0.53 0.000% * 0.3259% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 29.47 +/- 0.31 0.000% * 0.2021% (0.28 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.02, residual support = 78.6: O HB3 TRP 49 - HN TRP 49 2.51 +/- 0.01 99.999% * 99.4835% (0.80 4.02 78.59) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.77 +/- 0.16 0.001% * 0.5165% (0.84 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 954 (3.96, 9.44, 119.76 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 2.61, residual support = 9.77: O QB SER 48 - HN SER 48 2.26 +/- 0.11 75.614% * 62.5678% (0.45 2.61 9.77) = 86.255% kept O HA SER 48 - HN SER 48 2.74 +/- 0.02 24.262% * 31.0702% (0.22 2.61 9.77) = 13.744% kept HD2 PRO 52 - HN SER 48 6.91 +/- 0.36 0.097% * 0.6910% (0.65 0.02 0.02) = 0.001% HA2 GLY 51 - HN SER 48 8.97 +/- 0.29 0.020% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 13.12 +/- 0.48 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.91 +/- 0.27 0.004% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 16.02 +/- 0.81 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 23.72 +/- 0.51 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.09 +/- 0.44 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 28.18 +/- 0.21 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.30 +/- 0.57 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.66 +/- 0.38 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.08, residual support = 6.3: QB ALA 47 - HN SER 48 2.76 +/- 0.13 99.992% * 99.1196% (0.90 4.08 6.30) = 100.000% kept QG1 VAL 42 - HN SER 48 14.95 +/- 0.27 0.004% * 0.4340% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.37 +/- 0.37 0.002% * 0.2034% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.11 +/- 0.98 0.001% * 0.2430% (0.45 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.824, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.68 +/- 0.16 83.234% * 52.2208% (0.84 0.02 0.02) = 84.438% kept HB2 TRP 87 - HN ALA 47 13.97 +/- 0.29 16.766% * 47.7792% (0.76 0.02 0.02) = 15.562% kept Distance limit 4.43 A violated in 20 structures by 5.93 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 1.61, residual support = 3.01: QB CYS 50 - HN ALA 47 3.84 +/- 0.22 93.005% * 97.0812% (0.97 1.61 3.02) = 99.926% kept QE LYS+ 74 - HN ALA 47 7.12 +/- 1.06 3.982% * 1.2245% (0.98 0.02 0.02) = 0.054% HB3 ASP- 78 - HN ALA 47 6.98 +/- 0.52 2.994% * 0.6081% (0.49 0.02 0.02) = 0.020% HB2 PHE 72 - HN ALA 47 16.08 +/- 0.26 0.018% * 0.2781% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.46 +/- 0.37 0.001% * 0.8081% (0.65 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 1 structures by 0.02 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 12.7: QG2 THR 46 - HN ALA 47 2.84 +/- 0.59 99.888% * 97.5685% (0.97 3.20 12.67) = 99.999% kept QG2 VAL 18 - HN ALA 47 11.05 +/- 0.24 0.050% * 0.5661% (0.90 0.02 0.02) = 0.000% QG1 VAL 43 - HN ALA 47 11.72 +/- 0.84 0.049% * 0.4336% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.96 +/- 0.58 0.008% * 0.5972% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.27 +/- 0.24 0.003% * 0.3073% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.23 +/- 0.49 0.001% * 0.5273% (0.84 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 10.4: O QB ALA 47 - HN ALA 47 2.46 +/- 0.04 99.985% * 98.0236% (0.57 2.36 10.38) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.95 +/- 0.27 0.008% * 0.6566% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 13.46 +/- 0.27 0.004% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 13.89 +/- 0.96 0.003% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 2.98 +/- 0.32 99.924% * 96.2187% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 10.71 +/- 1.27 0.069% * 0.8102% (0.34 0.02 0.02) = 0.001% HA LYS+ 112 - HN THR 46 15.38 +/- 0.24 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 20.40 +/- 0.40 0.001% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.72, residual support = 12.3: QG2 THR 77 - HN THR 46 2.87 +/- 0.16 99.155% * 95.7843% (0.61 3.72 12.26) = 99.998% kept HB3 LEU 80 - HN THR 46 8.12 +/- 1.35 0.301% * 0.3492% (0.41 0.02 0.02) = 0.001% HB3 ASP- 44 - HN THR 46 7.04 +/- 0.38 0.499% * 0.1891% (0.22 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 11.39 +/- 0.35 0.027% * 0.8035% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 15.19 +/- 0.47 0.005% * 0.5495% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.50 +/- 0.34 0.010% * 0.2622% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.74 +/- 0.40 0.003% * 0.4809% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 21.43 +/- 0.35 0.001% * 0.7617% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.14 +/- 0.35 0.000% * 0.8197% (0.97 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 0.0193, residual support = 0.0193: QG2 VAL 108 - HN THR 46 11.94 +/- 0.48 62.584% * 32.0586% (0.99 0.02 0.02) = 70.616% kept QD1 ILE 119 - HN THR 46 14.29 +/- 0.20 21.322% * 25.8997% (0.80 0.02 0.02) = 19.437% kept HB2 LEU 104 - HN THR 46 17.92 +/- 0.36 5.524% * 32.0586% (0.99 0.02 0.02) = 6.233% kept HG3 LYS+ 112 - HN THR 46 16.13 +/- 0.70 10.570% * 9.9831% (0.31 0.02 0.02) = 3.714% Distance limit 4.92 A violated in 20 structures by 6.32 A, eliminated. Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.39, residual support = 34.5: QG2 THR 46 - HN THR 46 2.48 +/- 0.28 99.778% * 97.4006% (0.97 3.39 34.52) = 99.999% kept QG1 VAL 43 - HN THR 46 8.26 +/- 0.82 0.113% * 0.5638% (0.95 0.02 0.02) = 0.001% QG2 VAL 18 - HN THR 46 9.35 +/- 0.29 0.046% * 0.5947% (1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.67 +/- 0.93 0.046% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 12.26 +/- 0.51 0.009% * 0.4094% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 13.81 +/- 0.25 0.004% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.59 +/- 0.44 0.003% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.28 +/- 0.54 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 965 (0.45, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.66, residual support = 1.88: QG1 VAL 75 - HN THR 46 4.12 +/- 0.28 99.726% * 99.0129% (0.92 1.66 1.88) = 99.997% kept QD1 LEU 115 - HN THR 46 11.15 +/- 0.36 0.274% * 0.9871% (0.76 0.02 0.02) = 0.003% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.2: HB THR 94 - HN PHE 45 4.09 +/- 0.32 98.913% * 94.1909% (0.65 3.30 27.17) = 99.995% kept QB SER 85 - HN PHE 45 11.79 +/- 0.44 0.184% * 0.8520% (0.97 0.02 0.02) = 0.002% QB SER 48 - HN PHE 45 11.77 +/- 0.22 0.188% * 0.6747% (0.76 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 10.89 +/- 0.53 0.304% * 0.3012% (0.34 0.02 0.02) = 0.001% HA ALA 88 - HN PHE 45 11.40 +/- 0.46 0.237% * 0.1546% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 45 14.46 +/- 0.20 0.054% * 0.4297% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.86 +/- 0.31 0.021% * 0.8150% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.58 +/- 0.30 0.052% * 0.2201% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.57 +/- 0.43 0.012% * 0.8520% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 19.07 +/- 0.31 0.010% * 0.8352% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.48 +/- 0.48 0.013% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 19.01 +/- 0.37 0.011% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.66, residual support = 77.2: O HB2 PHE 45 - HN PHE 45 2.13 +/- 0.03 99.986% * 99.2181% (0.99 3.66 77.18) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.76 +/- 0.30 0.011% * 0.2454% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 12.92 +/- 0.67 0.002% * 0.5365% (0.98 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.99, residual support = 77.2: O HB3 PHE 45 - HN PHE 45 3.43 +/- 0.02 98.756% * 98.0627% (0.87 3.99 77.18) = 99.997% kept HB VAL 107 - HN PHE 45 7.34 +/- 0.64 1.124% * 0.2543% (0.45 0.02 0.02) = 0.003% QE LYS+ 112 - HN PHE 45 11.62 +/- 0.70 0.068% * 0.4921% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 13.45 +/- 0.39 0.028% * 0.4543% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 14.08 +/- 0.30 0.021% * 0.2129% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 19.62 +/- 0.56 0.003% * 0.5237% (0.92 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.33, 8.74, 125.75 ppm): 13 chemical-shift based assignments, quality = 0.456, support = 3.36, residual support = 12.3: HB3 ASP- 44 - HN PHE 45 4.31 +/- 0.29 56.463% * 64.8378% (0.49 3.53 12.62) = 82.704% kept QG2 THR 77 - HN PHE 45 4.94 +/- 0.19 25.332% * 30.1110% (0.31 2.59 10.74) = 17.231% kept HB3 PRO 93 - HN PHE 45 5.67 +/- 0.47 12.034% * 0.1164% (0.15 0.02 0.02) = 0.032% QB ALA 84 - HN PHE 45 6.70 +/- 0.25 4.222% * 0.1322% (0.18 0.02 0.28) = 0.013% HB3 LEU 80 - HN PHE 45 9.62 +/- 1.38 0.620% * 0.5480% (0.73 0.02 0.02) = 0.008% QB ALA 88 - HN PHE 45 9.35 +/- 0.25 0.561% * 0.5184% (0.69 0.02 0.02) = 0.007% HB2 LEU 63 - HN PHE 45 10.68 +/- 0.25 0.249% * 0.4578% (0.61 0.02 0.02) = 0.003% HG LEU 98 - HN PHE 45 10.19 +/- 0.95 0.372% * 0.1882% (0.25 0.02 0.02) = 0.002% HG2 LYS+ 111 - HN PHE 45 12.55 +/- 0.49 0.097% * 0.6967% (0.92 0.02 0.02) = 0.002% HB2 LEU 31 - HN PHE 45 15.23 +/- 0.40 0.030% * 0.6547% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 17.79 +/- 0.34 0.012% * 0.7530% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.18 +/- 0.37 0.003% * 0.7284% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 20.69 +/- 0.54 0.005% * 0.2574% (0.34 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.8, support = 1.11, residual support = 11.8: QD1 ILE 89 - HN PHE 45 4.23 +/- 0.17 97.210% * 96.0755% (0.80 1.11 11.81) = 99.939% kept QG2 VAL 83 - HN PHE 45 8.01 +/- 0.33 2.207% * 2.1189% (0.98 0.02 0.58) = 0.050% QD2 LEU 31 - HN PHE 45 9.96 +/- 0.31 0.582% * 1.8056% (0.84 0.02 0.02) = 0.011% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.29 +/- 0.12 99.892% * 98.4422% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 11.58 +/- 0.64 0.055% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.21 +/- 0.67 0.025% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 14.55 +/- 0.48 0.014% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 19.60 +/- 0.55 0.002% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 16.13 +/- 0.34 0.008% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 19.34 +/- 0.94 0.003% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 8.15: HN CYS 50 - HN CYS 53 5.00 +/- 0.11 99.970% * 97.1186% (0.87 0.75 8.15) = 99.999% kept T HN VAL 83 - HN CYS 53 19.37 +/- 0.37 0.030% * 2.8814% (0.97 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 1 structures by 0.02 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.16, residual support = 48.9: O HA PRO 52 - HN CYS 53 3.44 +/- 0.01 99.927% * 99.5427% (0.61 7.16 48.87) = 100.000% kept HA LYS+ 111 - HN CYS 53 11.47 +/- 0.25 0.073% * 0.4573% (1.00 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.91, residual support = 42.2: O HA CYS 53 - HN CYS 53 2.70 +/- 0.01 99.997% * 98.8041% (0.90 4.91 42.19) = 100.000% kept HA ILE 19 - HN CYS 53 18.10 +/- 0.32 0.001% * 0.2902% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN CYS 53 17.29 +/- 0.24 0.001% * 0.1844% (0.41 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.08 +/- 0.42 0.000% * 0.3428% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 25.51 +/- 0.38 0.000% * 0.1844% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 27.64 +/- 1.71 0.000% * 0.1247% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.64 +/- 0.33 0.000% * 0.0692% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 7.19, residual support = 48.9: HD2 PRO 52 - HN CYS 53 2.43 +/- 0.41 95.560% * 94.6813% (0.34 7.19 48.87) = 99.981% kept HA2 GLY 51 - HN CYS 53 4.30 +/- 0.07 4.356% * 0.3760% (0.49 0.02 0.02) = 0.018% QB SER 48 - HN CYS 53 8.91 +/- 0.17 0.061% * 0.5903% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 11.06 +/- 0.20 0.018% * 0.4997% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.45 +/- 0.55 0.001% * 0.7454% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 20.14 +/- 0.31 0.000% * 0.7130% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 17.22 +/- 0.23 0.001% * 0.1926% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 22.20 +/- 0.18 0.000% * 0.7307% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 23.24 +/- 0.36 0.000% * 0.7454% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 18.30 +/- 0.53 0.001% * 0.1353% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 23.72 +/- 0.20 0.000% * 0.4373% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 28.88 +/- 0.34 0.000% * 0.1529% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 5.25, residual support = 43.5: O HB2 CYS 53 - HN CYS 53 2.85 +/- 0.49 72.972% * 58.5769% (0.98 5.04 42.19) = 79.609% kept HD3 PRO 52 - HN CYS 53 3.52 +/- 0.42 26.797% * 40.8568% (0.57 6.08 48.87) = 20.391% kept HD2 PRO 58 - HN CYS 53 7.77 +/- 0.14 0.229% * 0.1535% (0.65 0.02 0.02) = 0.001% HA VAL 83 - HN CYS 53 20.50 +/- 0.40 0.001% * 0.1343% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.75 +/- 0.46 0.000% * 0.1535% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 28.90 +/- 0.40 0.000% * 0.1248% (0.53 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.965, support = 5.2, residual support = 42.2: O HB3 CYS 53 - HN CYS 53 2.48 +/- 0.57 94.892% * 98.1855% (0.97 5.20 42.19) = 99.979% kept HD3 PRO 93 - HN CYS 53 5.00 +/- 0.39 3.207% * 0.3901% (1.00 0.02 0.02) = 0.013% QB PHE 55 - HN CYS 53 5.46 +/- 0.08 1.616% * 0.3773% (0.97 0.02 0.02) = 0.007% HD2 ARG+ 54 - HN CYS 53 7.42 +/- 0.30 0.267% * 0.3609% (0.92 0.02 31.05) = 0.001% HB2 PHE 59 - HN CYS 53 11.56 +/- 0.25 0.017% * 0.2988% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 23.79 +/- 0.45 0.000% * 0.3875% (0.99 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 8.15: QB CYS 50 - HN CYS 53 3.75 +/- 0.26 99.478% * 98.0457% (0.69 2.96 8.15) = 99.996% kept QE LYS+ 74 - HN CYS 53 9.74 +/- 0.56 0.374% * 0.7010% (0.73 0.02 0.02) = 0.003% HB3 ASP- 78 - HN CYS 53 11.49 +/- 0.59 0.144% * 0.8063% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 20.98 +/- 0.28 0.004% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.64 +/- 0.32 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.18, residual support = 48.8: HG2 PRO 52 - HN CYS 53 4.27 +/- 0.02 92.298% * 94.9696% (0.25 7.19 48.87) = 99.932% kept HG2 MET 92 - HN CYS 53 6.87 +/- 0.90 7.087% * 0.8100% (0.76 0.02 0.02) = 0.065% QG GLU- 114 - HN CYS 53 13.11 +/- 0.86 0.119% * 0.7280% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.26 +/- 0.34 0.281% * 0.2643% (0.25 0.02 0.02) = 0.001% HB2 GLU- 79 - HN CYS 53 14.49 +/- 0.37 0.061% * 0.6428% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 13.03 +/- 0.35 0.115% * 0.1434% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.32 +/- 0.19 0.030% * 0.1856% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.44 +/- 0.87 0.005% * 0.3615% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 23.35 +/- 1.06 0.004% * 0.2360% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 31.21 +/- 2.44 0.001% * 0.8487% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 33.16 +/- 0.87 0.000% * 0.8100% (0.76 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 7.19, residual support = 48.9: HG3 PRO 52 - HN CYS 53 3.13 +/- 0.03 93.138% * 98.8834% (0.98 7.19 48.87) = 99.993% kept HB2 PRO 93 - HN CYS 53 5.14 +/- 0.18 4.846% * 0.1154% (0.41 0.02 0.02) = 0.006% HB2 ARG+ 54 - HN CYS 53 6.04 +/- 0.27 1.930% * 0.0492% (0.18 0.02 31.05) = 0.001% HG2 PRO 58 - HN CYS 53 10.22 +/- 0.11 0.077% * 0.2752% (0.98 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 53 15.21 +/- 0.29 0.007% * 0.0380% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 27.10 +/- 0.89 0.000% * 0.2801% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.88 +/- 0.54 0.000% * 0.0781% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 34.80 +/- 3.13 0.000% * 0.2807% (1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.69, support = 6.63, residual support = 45.8: O HB3 PRO 52 - HN CYS 53 4.36 +/- 0.01 69.000% * 55.7418% (0.65 7.19 48.87) = 82.732% kept HG2 ARG+ 54 - HN CYS 53 5.42 +/- 0.14 18.821% * 42.6205% (0.90 3.96 31.05) = 17.255% kept HB ILE 56 - HN CYS 53 5.86 +/- 0.25 12.040% * 0.0475% (0.20 0.02 0.02) = 0.012% HB3 GLN 90 - HN CYS 53 14.30 +/- 0.63 0.057% * 0.1647% (0.69 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.86 +/- 0.52 0.031% * 0.1454% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 16.68 +/- 0.40 0.022% * 0.1358% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 19.11 +/- 0.40 0.010% * 0.2080% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 23.56 +/- 0.39 0.003% * 0.2214% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 22.68 +/- 0.51 0.004% * 0.1551% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 24.43 +/- 0.35 0.002% * 0.1833% (0.76 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 22.21 +/- 0.59 0.004% * 0.0900% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 26.11 +/- 0.43 0.002% * 0.2268% (0.95 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.69 +/- 0.26 0.005% * 0.0598% (0.25 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.82, residual support = 45.4: T HN GLN 32 - HN LEU 31 2.82 +/- 0.03 95.143% * 98.9851% (0.78 5.82 45.44) = 99.997% kept HN ALA 34 - HN LEU 31 4.65 +/- 0.07 4.814% * 0.0628% (0.14 0.02 3.51) = 0.003% HN THR 94 - HN PHE 55 10.53 +/- 0.37 0.036% * 0.0495% (0.11 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.09 +/- 0.54 0.004% * 0.4063% (0.93 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.12 +/- 0.40 0.002% * 0.1015% (0.23 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.08 +/- 0.48 0.001% * 0.1982% (0.45 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 28.94 +/- 0.42 0.000% * 0.1659% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 27.71 +/- 0.35 0.000% * 0.0306% (0.07 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 6.98, residual support = 51.4: T HN GLN 30 - HN LEU 31 2.49 +/- 0.06 95.903% * 98.4496% (0.53 6.98 51.41) = 99.979% kept HN GLU- 29 - HN LEU 31 4.22 +/- 0.15 4.091% * 0.4885% (0.91 0.02 0.02) = 0.021% HN ASP- 86 - HN LEU 31 13.96 +/- 0.58 0.003% * 0.3224% (0.60 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 15.06 +/- 0.52 0.002% * 0.1386% (0.26 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 17.68 +/- 0.28 0.001% * 0.0676% (0.13 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.58 +/- 0.48 0.000% * 0.1573% (0.29 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 27.71 +/- 0.37 0.000% * 0.2383% (0.44 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 26.29 +/- 0.36 0.000% * 0.1376% (0.26 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.92, residual support = 20.0: O HA PHE 55 - HN PHE 55 2.90 +/- 0.00 90.917% * 94.1072% (0.48 2.92 19.98) = 99.978% kept HA TRP 27 - HN LEU 31 4.32 +/- 0.20 8.711% * 0.1790% (0.13 0.02 14.37) = 0.018% HA ALA 110 - HN PHE 55 7.38 +/- 0.31 0.348% * 0.9519% (0.71 0.02 0.47) = 0.004% HA ALA 91 - HN PHE 55 13.19 +/- 0.62 0.011% * 0.4364% (0.33 0.02 0.02) = 0.000% HA VAL 107 - HN PHE 55 14.90 +/- 0.29 0.005% * 0.6009% (0.45 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 16.02 +/- 0.97 0.003% * 0.8499% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.18 +/- 1.16 0.002% * 0.6438% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.15 +/- 0.30 0.001% * 0.4552% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.29 +/- 0.42 0.000% * 0.7211% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.52 +/- 0.76 0.001% * 0.3305% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 23.41 +/- 0.32 0.000% * 0.2363% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 27.41 +/- 0.43 0.000% * 0.4877% (0.37 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 3.15, residual support = 20.0: O QB PHE 55 - HN PHE 55 2.00 +/- 0.02 99.386% * 94.6188% (0.79 3.15 19.98) = 99.996% kept HD2 ARG+ 54 - HN PHE 55 5.27 +/- 0.25 0.319% * 0.5258% (0.69 0.02 2.45) = 0.002% HB3 CYS 53 - HN PHE 55 5.51 +/- 0.19 0.235% * 0.5596% (0.73 0.02 0.02) = 0.001% HD3 PRO 93 - HN PHE 55 7.19 +/- 0.41 0.050% * 0.6049% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 9.20 +/- 0.15 0.011% * 0.5064% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 19.37 +/- 0.50 0.000% * 0.4592% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 22.90 +/- 0.50 0.000% * 0.6062% (0.79 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.27 +/- 0.40 0.000% * 0.4582% (0.60 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 22.45 +/- 0.45 0.000% * 0.3836% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 22.86 +/- 0.70 0.000% * 0.4239% (0.56 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.64 +/- 0.39 0.000% * 0.4551% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 30.13 +/- 0.85 0.000% * 0.3983% (0.52 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.443, support = 2.65, residual support = 12.5: HA ASN 28 - HN LEU 31 3.16 +/- 0.16 66.784% * 57.2547% (0.50 2.49 15.47) = 76.945% kept O HA ARG+ 54 - HN PHE 55 3.58 +/- 0.02 31.785% * 36.0260% (0.25 3.21 2.45) = 23.043% kept HA THR 26 - HN LEU 31 6.56 +/- 0.17 0.852% * 0.3566% (0.39 0.02 0.02) = 0.006% HA ALA 34 - HN LEU 31 7.23 +/- 0.09 0.471% * 0.5319% (0.58 0.02 3.51) = 0.005% HA1 GLY 101 - HN LEU 31 10.71 +/- 2.24 0.081% * 0.5500% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 12.42 +/- 0.22 0.019% * 0.6312% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 15.08 +/- 0.23 0.006% * 0.6883% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.71 +/- 0.40 0.001% * 0.4781% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 24.89 +/- 0.53 0.000% * 0.5214% (0.57 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 27.06 +/- 0.45 0.000% * 0.6078% (0.66 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 27.87 +/- 0.36 0.000% * 0.7023% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 28.78 +/- 1.52 0.000% * 0.7261% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 27.07 +/- 0.36 0.000% * 0.4707% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 26.05 +/- 0.24 0.000% * 0.1620% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 26.84 +/- 0.49 0.000% * 0.1701% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 27.13 +/- 0.69 0.000% * 0.1227% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 7.15, residual support = 232.7: O HA LEU 31 - HN LEU 31 2.76 +/- 0.01 100.000% * 99.8637% (0.60 7.15 232.73) = 100.000% kept HA LEU 31 - HN PHE 55 26.19 +/- 0.37 0.000% * 0.1363% (0.29 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 989 (2.03, 7.84, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.473, support = 5.3, residual support = 33.5: HB2 GLN 30 - HN LEU 31 3.80 +/- 0.19 28.349% * 35.0116% (0.48 6.23 51.41) = 41.294% kept HB2 ARG+ 54 - HN PHE 55 3.33 +/- 0.16 59.547% * 14.7299% (0.39 3.26 2.45) = 36.493% kept HG3 GLN 30 - HN LEU 31 4.77 +/- 0.72 11.082% * 48.1722% (0.60 6.92 51.41) = 22.211% kept HB2 PRO 93 - HN PHE 55 7.05 +/- 0.55 0.806% * 0.0413% (0.18 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LEU 31 9.80 +/- 0.50 0.096% * 0.0434% (0.19 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 12.07 +/- 1.09 0.033% * 0.1218% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.65 +/- 0.26 0.033% * 0.1050% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.49 +/- 0.90 0.025% * 0.0684% (0.29 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 14.86 +/- 0.24 0.008% * 0.1485% (0.64 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 14.81 +/- 0.34 0.008% * 0.1050% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.99 +/- 0.56 0.005% * 0.0684% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 19.00 +/- 0.50 0.002% * 0.1218% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 19.60 +/- 0.53 0.001% * 0.0903% (0.39 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 24.09 +/- 0.56 0.000% * 0.1608% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 25.11 +/- 0.63 0.000% * 0.1838% (0.79 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 24.52 +/- 0.51 0.000% * 0.1485% (0.64 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 23.24 +/- 0.35 0.001% * 0.0903% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 22.76 +/- 0.39 0.001% * 0.0795% (0.34 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 24.57 +/- 0.49 0.000% * 0.1125% (0.48 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.86 +/- 0.69 0.001% * 0.0313% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.66 +/- 0.63 0.000% * 0.0795% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 31.23 +/- 0.54 0.000% * 0.1608% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 28.86 +/- 0.46 0.000% * 0.0684% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 28.89 +/- 0.52 0.000% * 0.0572% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.15, residual support = 232.7: O HB2 LEU 31 - HN LEU 31 2.47 +/- 0.11 99.719% * 96.0116% (0.78 7.15 232.73) = 100.000% kept HB3 PRO 93 - HN PHE 55 7.13 +/- 0.35 0.187% * 0.1139% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 9.43 +/- 0.46 0.036% * 0.2789% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.60 +/- 0.37 0.010% * 0.3042% (0.88 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 12.09 +/- 0.42 0.008% * 0.2457% (0.71 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.99 +/- 0.45 0.008% * 0.1565% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 12.31 +/- 0.57 0.007% * 0.1565% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.90 +/- 0.32 0.008% * 0.1199% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.18 +/- 0.25 0.007% * 0.1207% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 14.71 +/- 0.46 0.002% * 0.3208% (0.93 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 14.45 +/- 0.28 0.003% * 0.1555% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 17.42 +/- 0.74 0.001% * 0.3187% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.05 +/- 0.38 0.002% * 0.1199% (0.35 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 20.00 +/- 0.67 0.000% * 0.2335% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.60 +/- 0.95 0.001% * 0.0636% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 20.04 +/- 1.26 0.000% * 0.1484% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 23.21 +/- 0.82 0.000% * 0.3042% (0.88 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.50 +/- 0.84 0.000% * 0.1361% (0.39 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 22.23 +/- 0.30 0.000% * 0.1484% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.61 +/- 0.72 0.000% * 0.2457% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 20.27 +/- 0.59 0.000% * 0.0310% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 27.33 +/- 0.43 0.000% * 0.1310% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 27.82 +/- 0.39 0.000% * 0.0764% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.90 +/- 0.39 0.000% * 0.0589% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.15, residual support = 232.7: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.02 98.784% * 98.4107% (0.83 7.15 232.73) = 99.999% kept QG1 VAL 24 - HN LEU 31 8.73 +/- 0.22 0.435% * 0.0683% (0.21 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 31 11.25 +/- 0.32 0.095% * 0.2753% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 8.91 +/- 0.63 0.423% * 0.0462% (0.14 0.02 0.24) = 0.000% QG2 VAL 107 - HN PHE 55 9.86 +/- 0.23 0.209% * 0.0462% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 14.06 +/- 0.24 0.025% * 0.1382% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 15.52 +/- 0.42 0.014% * 0.1343% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.07 +/- 0.41 0.008% * 0.0947% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 22.34 +/- 0.48 0.002% * 0.2834% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.80 +/- 0.72 0.001% * 0.1615% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 21.72 +/- 0.41 0.002% * 0.0788% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 27.10 +/- 0.47 0.000% * 0.1343% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 21.66 +/- 0.99 0.002% * 0.0333% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 26.59 +/- 1.23 0.001% * 0.0947% (0.29 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.65, residual support = 232.7: HG LEU 31 - HN LEU 31 2.58 +/- 0.33 94.055% * 98.3769% (0.64 7.65 232.73) = 99.987% kept QD1 ILE 56 - HN PHE 55 4.73 +/- 0.17 3.259% * 0.1810% (0.45 0.02 17.57) = 0.006% QD2 LEU 73 - HN LEU 31 5.86 +/- 0.49 1.608% * 0.3127% (0.78 0.02 1.23) = 0.005% QG1 VAL 41 - HN LEU 31 5.74 +/- 0.22 1.075% * 0.0656% (0.16 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 31 19.87 +/- 0.35 0.001% * 0.3711% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 16.87 +/- 0.99 0.001% * 0.1526% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.91 +/- 0.81 0.000% * 0.2572% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 21.94 +/- 0.66 0.000% * 0.1255% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 25.23 +/- 0.45 0.000% * 0.1255% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.50 +/- 0.28 0.000% * 0.0320% (0.08 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 2 structures by 0.01 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.91, residual support = 232.7: QD2 LEU 31 - HN LEU 31 2.16 +/- 0.18 99.920% * 97.7522% (0.18 6.91 232.73) = 99.999% kept QG2 VAL 43 - HN LEU 31 7.35 +/- 0.49 0.079% * 1.4180% (0.92 0.02 0.02) = 0.001% QG2 VAL 43 - HN PHE 55 14.58 +/- 0.35 0.001% * 0.6917% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.95 +/- 0.34 0.000% * 0.1381% (0.09 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.601, support = 1.23, residual support = 1.23: QD1 LEU 73 - HN LEU 31 4.00 +/- 0.28 95.560% * 85.9063% (0.60 1.24 1.23) = 99.919% kept QG1 VAL 83 - HN LEU 31 7.75 +/- 0.60 2.143% * 1.3902% (0.60 0.02 0.02) = 0.036% QD2 LEU 80 - HN LEU 31 8.52 +/- 0.72 1.206% * 2.0739% (0.90 0.02 0.02) = 0.030% QD2 LEU 115 - HN PHE 55 9.13 +/- 0.17 0.716% * 0.9916% (0.43 0.02 0.02) = 0.009% QD1 LEU 104 - HN LEU 31 12.50 +/- 0.49 0.114% * 2.1299% (0.92 0.02 0.02) = 0.003% QD1 LEU 63 - HN PHE 55 11.59 +/- 0.39 0.175% * 0.6781% (0.29 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 14.51 +/- 0.50 0.044% * 1.3902% (0.60 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 31 19.42 +/- 0.37 0.008% * 2.0328% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 18.18 +/- 0.48 0.012% * 1.0117% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 18.00 +/- 0.28 0.012% * 0.6781% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 20.92 +/- 0.32 0.005% * 1.0390% (0.45 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 20.11 +/- 0.39 0.006% * 0.6781% (0.29 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.676, support = 8.01, residual support = 51.4: HB3 GLN 30 - HN LEU 31 2.69 +/- 0.19 94.751% * 97.9551% (0.68 8.01 51.41) = 99.996% kept HB ILE 56 - HN PHE 55 4.43 +/- 0.05 5.135% * 0.0616% (0.17 0.02 17.57) = 0.003% HB3 PRO 58 - HN PHE 55 9.41 +/- 0.09 0.056% * 0.1610% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 10.48 +/- 0.84 0.036% * 0.1424% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.38 +/- 0.18 0.007% * 0.1771% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.69 +/- 1.62 0.004% * 0.1263% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.86 +/- 0.40 0.008% * 0.0519% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 22.66 +/- 0.56 0.000% * 0.2920% (0.81 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 22.92 +/- 2.65 0.000% * 0.1906% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 24.51 +/- 0.45 0.000% * 0.3300% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.83 +/- 0.26 0.002% * 0.0253% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.78 +/- 0.41 0.000% * 0.1263% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 24.32 +/- 0.40 0.000% * 0.1192% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 28.15 +/- 1.24 0.000% * 0.0616% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 32.07 +/- 0.42 0.000% * 0.0864% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 35.84 +/- 2.61 0.000% * 0.0930% (0.26 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 6.85, residual support = 49.3: HG2 GLN 30 - HN LEU 31 4.11 +/- 0.36 78.505% * 86.4234% (0.49 7.14 51.41) = 95.991% kept HB3 ASN 28 - HN LEU 31 5.19 +/- 0.28 21.477% * 13.1941% (0.71 0.75 15.47) = 4.009% QE LYS+ 121 - HN LEU 31 18.90 +/- 1.22 0.009% * 0.0623% (0.13 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 25.06 +/- 0.57 0.002% * 0.1182% (0.24 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 20.12 +/- 0.66 0.006% * 0.0304% (0.06 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 29.19 +/- 0.79 0.001% * 0.1716% (0.35 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.39, residual support = 51.4: O HA GLN 30 - HN LEU 31 3.61 +/- 0.02 88.083% * 96.6635% (0.64 6.39 51.41) = 99.987% kept HB2 CYS 53 - HN PHE 55 5.27 +/- 0.14 9.139% * 0.0597% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.73 +/- 0.17 2.113% * 0.1642% (0.35 0.02 0.02) = 0.004% HB THR 39 - HN LEU 31 9.63 +/- 0.69 0.268% * 0.3197% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 9.37 +/- 0.58 0.308% * 0.2493% (0.53 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 13.71 +/- 0.80 0.031% * 0.4316% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 16.72 +/- 1.92 0.012% * 0.3365% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.33 +/- 0.39 0.007% * 0.2493% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 15.98 +/- 0.44 0.012% * 0.1216% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 14.70 +/- 0.20 0.019% * 0.0478% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.31 +/- 0.52 0.001% * 0.3365% (0.71 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 21.21 +/- 0.43 0.002% * 0.0980% (0.21 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 25.16 +/- 0.45 0.001% * 0.2105% (0.44 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 23.42 +/- 0.53 0.001% * 0.1224% (0.26 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 27.12 +/- 1.45 0.001% * 0.1642% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 27.03 +/- 0.52 0.000% * 0.1560% (0.33 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 26.87 +/- 0.51 0.001% * 0.1475% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.61 +/- 0.78 0.000% * 0.1216% (0.26 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 998 (4.13, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 6.36, residual support = 160.0: O HA ARG+ 54 - HN ARG+ 54 2.71 +/- 0.01 99.940% * 96.9235% (0.61 6.36 160.04) = 100.000% kept HA LEU 115 - HN ASP- 62 10.22 +/- 0.27 0.035% * 0.0879% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 14.61 +/- 0.20 0.004% * 0.4699% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 12.45 +/- 0.17 0.011% * 0.0570% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 17.52 +/- 0.21 0.001% * 0.3046% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.88 +/- 0.24 0.004% * 0.0570% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.40 +/- 0.47 0.002% * 0.0464% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 18.91 +/- 0.43 0.001% * 0.0825% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 19.22 +/- 0.42 0.001% * 0.0834% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 26.75 +/- 0.43 0.000% * 0.4709% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 28.21 +/- 0.35 0.000% * 0.4455% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 22.61 +/- 0.43 0.000% * 0.0881% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 29.54 +/- 1.64 0.000% * 0.3771% (0.76 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 28.07 +/- 0.23 0.000% * 0.2478% (0.50 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 23.06 +/- 1.25 0.000% * 0.0706% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 26.21 +/- 0.40 0.000% * 0.1453% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.46 +/- 0.34 0.000% * 0.0272% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.73 +/- 0.30 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.68, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 78.6: O HB2 TRP 49 - HN TRP 49 3.55 +/- 0.01 99.955% * 98.0916% (0.98 4.02 78.59) = 100.000% kept HA2 GLY 109 - HN TRP 49 14.34 +/- 0.63 0.024% * 0.4467% (0.90 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 14.86 +/- 0.40 0.019% * 0.4936% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 24.17 +/- 0.23 0.001% * 0.4711% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 25.23 +/- 0.28 0.001% * 0.4969% (1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.31, residual support = 14.9: QB ALA 47 - HE1 TRP 49 1.86 +/- 0.03 99.999% * 98.4200% (1.00 2.31 14.89) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 14.85 +/- 0.30 0.000% * 0.8243% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 14.91 +/- 1.02 0.000% * 0.5867% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 17.09 +/- 0.24 0.000% * 0.1690% (0.20 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.5, residual support = 14.9: QB ALA 47 - HN TRP 49 2.90 +/- 0.03 99.992% * 98.9502% (1.00 3.50 14.89) = 100.000% kept QG1 VAL 42 - HN TRP 49 16.22 +/- 0.27 0.003% * 0.5477% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.65 +/- 0.96 0.002% * 0.3898% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 17.40 +/- 0.32 0.002% * 0.1123% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1003 (3.82, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 0.0197, residual support = 0.0197: HB2 CYS 53 - HN ALA 47 5.63 +/- 0.65 49.313% * 22.3733% (0.90 0.02 0.02) = 67.499% kept HD3 PRO 52 - HN ALA 47 5.61 +/- 0.33 49.482% * 10.2560% (0.41 0.02 0.02) = 31.048% kept HD2 PRO 58 - HN ALA 47 10.63 +/- 0.20 1.091% * 19.9760% (0.80 0.02 0.02) = 1.333% HA VAL 83 - HN ALA 47 16.15 +/- 0.34 0.091% * 18.1153% (0.73 0.02 0.02) = 0.101% HA GLN 30 - HN ALA 47 21.13 +/- 0.46 0.018% * 12.1430% (0.49 0.02 0.02) = 0.013% HA GLU- 100 - HN ALA 47 26.12 +/- 0.48 0.005% * 17.1363% (0.69 0.02 0.02) = 0.005% Distance limit 4.64 A violated in 14 structures by 0.38 A, eliminated. Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.4: O HB2 ASP- 44 - HN ASP- 44 2.43 +/- 0.11 99.438% * 96.4609% (0.87 3.03 35.42) = 99.997% kept HB3 PHE 72 - HN ASP- 44 5.90 +/- 0.29 0.536% * 0.5611% (0.76 0.02 0.02) = 0.003% QG GLN 90 - HN ASP- 44 11.51 +/- 1.03 0.010% * 0.5043% (0.69 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 13.00 +/- 1.04 0.005% * 0.6945% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 15.13 +/- 0.95 0.002% * 0.6132% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 13.17 +/- 0.31 0.004% * 0.2504% (0.34 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 13.28 +/- 0.91 0.004% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 23.14 +/- 1.85 0.000% * 0.6584% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 20.44 +/- 0.81 0.000% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.73, residual support = 6.51: HB2 LEU 73 - HN ASP- 44 4.54 +/- 0.14 95.639% * 95.6506% (0.87 2.73 6.51) = 99.982% kept QG1 ILE 56 - HN ASP- 44 9.08 +/- 0.19 1.525% * 0.4907% (0.61 0.02 0.02) = 0.008% QD LYS+ 106 - HN ASP- 44 12.23 +/- 1.21 0.341% * 0.7929% (0.98 0.02 0.02) = 0.003% HB3 MET 92 - HN ASP- 44 12.06 +/- 0.49 0.295% * 0.5874% (0.73 0.02 0.02) = 0.002% HB ILE 89 - HN ASP- 44 9.28 +/- 0.41 1.383% * 0.1248% (0.15 0.02 0.02) = 0.002% HG3 PRO 93 - HN ASP- 44 10.93 +/- 0.43 0.506% * 0.2497% (0.31 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.30 +/- 0.73 0.106% * 0.8018% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.21 +/- 0.87 0.111% * 0.3938% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 17.43 +/- 0.83 0.032% * 0.4907% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.52 +/- 1.18 0.047% * 0.1417% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 19.87 +/- 0.48 0.014% * 0.2759% (0.34 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.541, support = 1.26, residual support = 6.02: HB2 LYS+ 74 - HN ASP- 44 5.26 +/- 0.21 52.921% * 62.6951% (0.65 1.22 6.02) = 71.319% kept HD3 LYS+ 74 - HN ASP- 44 5.41 +/- 0.23 44.973% * 29.6089% (0.28 1.34 6.02) = 28.623% kept QG2 THR 26 - HN ASP- 44 9.67 +/- 0.30 1.365% * 1.4229% (0.90 0.02 0.02) = 0.042% HG2 LYS+ 65 - HN ASP- 44 13.94 +/- 0.68 0.157% * 1.5008% (0.95 0.02 0.02) = 0.005% QD LYS+ 66 - HN ASP- 44 15.00 +/- 0.88 0.105% * 1.4229% (0.90 0.02 0.02) = 0.003% HD2 LYS+ 121 - HN ASP- 44 15.57 +/- 1.11 0.084% * 1.5552% (0.98 0.02 0.02) = 0.003% HG LEU 104 - HN ASP- 44 13.56 +/- 0.73 0.184% * 0.6523% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 111 - HN ASP- 44 14.40 +/- 0.62 0.128% * 0.4897% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 121 - HN ASP- 44 15.48 +/- 0.46 0.081% * 0.6523% (0.41 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.39, residual support = 35.4: O HB3 ASP- 44 - HN ASP- 44 3.31 +/- 0.21 98.379% * 95.3995% (0.99 3.39 35.42) = 99.992% kept HG LEU 98 - HN ASP- 44 8.75 +/- 0.88 0.339% * 0.5366% (0.95 0.02 0.02) = 0.002% QB ALA 84 - HN ASP- 44 8.55 +/- 0.26 0.357% * 0.4921% (0.87 0.02 0.02) = 0.002% HB2 LEU 63 - HN ASP- 44 8.80 +/- 0.43 0.305% * 0.5366% (0.95 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 8.73 +/- 0.56 0.322% * 0.4738% (0.84 0.02 0.02) = 0.002% HB3 LEU 80 - HN ASP- 44 9.88 +/- 1.34 0.185% * 0.4921% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 12.93 +/- 0.46 0.031% * 0.4119% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 12.39 +/- 0.96 0.048% * 0.1577% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 15.87 +/- 0.54 0.009% * 0.3670% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.45 +/- 0.42 0.010% * 0.2129% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 19.31 +/- 0.60 0.003% * 0.5623% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.12 +/- 0.39 0.005% * 0.1123% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 19.37 +/- 0.32 0.003% * 0.1577% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.96 +/- 0.97 0.005% * 0.0875% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.22, residual support = 15.7: QG1 VAL 43 - HN ASP- 44 4.19 +/- 0.50 79.447% * 97.7912% (0.90 4.23 15.74) = 99.870% kept QG2 VAL 18 - HN ASP- 44 6.14 +/- 0.67 10.558% * 0.5145% (1.00 0.02 0.02) = 0.070% QG2 THR 46 - HN ASP- 44 6.53 +/- 0.65 7.411% * 0.5111% (0.99 0.02 0.02) = 0.049% QD1 ILE 19 - HN ASP- 44 8.75 +/- 0.76 1.247% * 0.3941% (0.76 0.02 0.02) = 0.006% QG1 VAL 41 - HN ASP- 44 9.04 +/- 0.25 0.912% * 0.3744% (0.73 0.02 0.02) = 0.004% QD2 LEU 104 - HN ASP- 44 12.77 +/- 0.54 0.122% * 0.3127% (0.61 0.02 0.02) = 0.000% HG LEU 31 - HN ASP- 44 10.93 +/- 0.50 0.303% * 0.1020% (0.20 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.7: QG2 VAL 43 - HN ASP- 44 2.91 +/- 0.22 98.649% * 99.0015% (0.65 3.70 15.74) = 99.997% kept QD2 LEU 31 - HN ASP- 44 7.87 +/- 0.34 0.294% * 0.6316% (0.76 0.02 0.02) = 0.002% QD1 ILE 89 - HN ASP- 44 6.60 +/- 0.15 0.826% * 0.1118% (0.14 0.02 0.02) = 0.001% QG2 VAL 83 - HN ASP- 44 8.08 +/- 0.35 0.232% * 0.2551% (0.31 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.514, support = 0.0195, residual support = 0.0195: HA PHE 45 - HN VAL 43 7.94 +/- 0.13 97.065% * 36.5033% (0.53 0.02 0.02) = 97.657% kept HA ASP- 78 - HN VAL 43 16.83 +/- 0.17 1.073% * 42.0822% (0.61 0.02 0.02) = 1.244% HA THR 23 - HN VAL 43 15.38 +/- 0.34 1.862% * 21.4145% (0.31 0.02 0.02) = 1.099% Distance limit 4.83 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.5, residual support = 16.4: HA MET 96 - HN VAL 43 4.58 +/- 0.07 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 3.25 +/- 0.30 99.386% * 97.4132% (0.97 2.96 16.41) = 99.998% kept HB VAL 70 - HN VAL 43 9.38 +/- 0.29 0.212% * 0.6123% (0.90 0.02 0.02) = 0.001% HB2 ASP- 105 - HN VAL 43 8.73 +/- 0.43 0.324% * 0.1898% (0.28 0.02 0.02) = 0.001% QG GLN 17 - HN VAL 43 12.84 +/- 0.63 0.031% * 0.5702% (0.84 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 13.42 +/- 0.53 0.024% * 0.3323% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.93 +/- 0.75 0.019% * 0.3865% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.63 +/- 0.34 0.005% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 60.1: O HB VAL 43 - HN VAL 43 2.91 +/- 0.29 99.831% * 98.9797% (0.87 4.24 60.07) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 9.85 +/- 0.56 0.090% * 0.4116% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 10.06 +/- 0.38 0.066% * 0.0943% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.02 +/- 0.62 0.004% * 0.4313% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.48 +/- 0.46 0.009% * 0.0831% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.794, support = 5.33, residual support = 38.3: HB VAL 42 - HN VAL 43 4.38 +/- 0.10 47.229% * 89.9778% (0.84 5.61 40.30) = 95.011% kept HG LEU 98 - HN VAL 43 4.84 +/- 0.86 31.699% * 6.9549% (0.49 0.74 0.02) = 4.929% HB3 ASP- 44 - HN VAL 43 5.57 +/- 0.32 11.588% * 0.0958% (0.25 0.02 15.74) = 0.025% HB3 LEU 73 - HN VAL 43 7.59 +/- 0.30 1.792% * 0.3445% (0.90 0.02 9.63) = 0.014% HG3 LYS+ 106 - HN VAL 43 8.75 +/- 0.87 0.999% * 0.3832% (1.00 0.02 0.02) = 0.009% QB LEU 98 - HN VAL 43 6.39 +/- 0.26 5.055% * 0.0673% (0.18 0.02 0.02) = 0.008% QB ALA 84 - HN VAL 43 9.75 +/- 0.23 0.392% * 0.2330% (0.61 0.02 0.02) = 0.002% HB2 LEU 63 - HN VAL 43 8.58 +/- 0.41 0.867% * 0.0673% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 10.73 +/- 0.42 0.223% * 0.2485% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.81 +/- 0.99 0.052% * 0.3546% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.95 +/- 0.25 0.045% * 0.2935% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.24 +/- 0.65 0.027% * 0.3208% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 17.35 +/- 0.38 0.012% * 0.3707% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 17.42 +/- 0.73 0.012% * 0.1442% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.92 +/- 1.20 0.006% * 0.1442% (0.38 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 60.1: QG1 VAL 43 - HN VAL 43 2.28 +/- 0.34 99.541% * 98.2320% (0.90 5.31 60.07) = 99.999% kept QG1 VAL 41 - HN VAL 43 6.47 +/- 0.28 0.260% * 0.2997% (0.73 0.02 2.90) = 0.001% QG2 VAL 18 - HN VAL 43 8.15 +/- 0.82 0.100% * 0.4118% (1.00 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.01 +/- 0.67 0.023% * 0.4091% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.15 +/- 0.51 0.031% * 0.2503% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 9.97 +/- 0.83 0.025% * 0.3154% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 9.90 +/- 0.65 0.021% * 0.0817% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 2.84, residual support = 2.89: QG2 VAL 41 - HN VAL 43 4.38 +/- 0.30 51.942% * 96.9528% (0.73 2.86 2.90) = 99.545% kept QD2 LEU 98 - HN VAL 43 4.89 +/- 0.49 28.996% * 0.4920% (0.53 0.02 0.02) = 0.282% QD1 LEU 73 - HN VAL 43 5.79 +/- 0.27 9.779% * 0.4193% (0.45 0.02 9.63) = 0.081% QD1 LEU 63 - HN VAL 43 6.24 +/- 0.33 6.532% * 0.4193% (0.45 0.02 0.02) = 0.054% QD2 LEU 63 - HN VAL 43 7.84 +/- 0.57 1.733% * 0.9166% (0.98 0.02 0.02) = 0.031% QD1 LEU 80 - HN VAL 43 9.96 +/- 1.24 0.488% * 0.4920% (0.53 0.02 0.02) = 0.005% QD2 LEU 115 - HN VAL 43 10.54 +/- 0.35 0.274% * 0.1638% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HN VAL 43 10.78 +/- 0.74 0.254% * 0.1443% (0.15 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 4 structures by 0.06 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.17, residual support = 40.3: QG1 VAL 42 - HN VAL 43 2.69 +/- 0.23 99.846% * 99.2503% (0.97 5.17 40.30) = 100.000% kept QB ALA 64 - HN VAL 43 8.20 +/- 0.36 0.142% * 0.0788% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 12.98 +/- 0.14 0.009% * 0.3973% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 15.49 +/- 0.77 0.003% * 0.2735% (0.69 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.859, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 6.24 +/- 0.16 55.405% * 34.1913% (0.90 0.02 0.02) = 58.554% kept QD2 LEU 31 - HN VAL 43 6.77 +/- 0.29 34.411% * 27.6841% (0.73 0.02 0.02) = 29.446% kept QG2 VAL 83 - HN VAL 43 8.29 +/- 0.32 10.183% * 38.1246% (1.00 0.02 0.02) = 12.000% kept Distance limit 4.27 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.918, support = 5.09, residual support = 22.3: HB VAL 41 - HN VAL 42 4.19 +/- 0.18 62.013% * 87.9360% (0.97 5.25 23.61) = 93.679% kept HB2 LEU 71 - HN VAL 42 4.62 +/- 0.29 36.249% * 10.1432% (0.22 2.63 2.46) = 6.316% kept HG12 ILE 103 - HN VAL 42 9.87 +/- 0.69 0.389% * 0.3470% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 42 10.73 +/- 0.42 0.227% * 0.2898% (0.84 0.02 0.02) = 0.001% HB3 ASP- 105 - HN VAL 42 9.03 +/- 0.30 0.631% * 0.0535% (0.15 0.02 0.02) = 0.001% QB LYS+ 102 - HN VAL 42 11.68 +/- 0.69 0.143% * 0.1184% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.77 +/- 0.41 0.129% * 0.0865% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.94 +/- 0.23 0.115% * 0.0687% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 13.05 +/- 0.42 0.069% * 0.0773% (0.22 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 17.47 +/- 0.75 0.012% * 0.3112% (0.90 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.53 +/- 0.42 0.017% * 0.1965% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.56 +/- 0.29 0.004% * 0.3112% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 22.82 +/- 0.35 0.002% * 0.0608% (0.18 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.55, residual support = 87.7: O HB VAL 42 - HN VAL 42 2.48 +/- 0.17 98.515% * 97.0756% (0.98 5.55 87.67) = 99.998% kept HB3 LEU 73 - HN VAL 42 6.77 +/- 0.21 0.275% * 0.3375% (0.95 0.02 2.54) = 0.001% QB LEU 98 - HN VAL 42 6.41 +/- 0.33 0.400% * 0.2020% (0.57 0.02 0.48) = 0.001% HG LEU 98 - HN VAL 42 5.70 +/- 0.47 0.731% * 0.0483% (0.14 0.02 0.48) = 0.000% HG3 LYS+ 33 - HN VAL 42 10.52 +/- 0.48 0.019% * 0.3559% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.49 +/- 0.67 0.013% * 0.2726% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.50 +/- 0.26 0.019% * 0.1101% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 13.47 +/- 0.78 0.004% * 0.3497% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.96 +/- 0.85 0.003% * 0.3293% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 12.53 +/- 1.20 0.007% * 0.0992% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 12.65 +/- 0.35 0.006% * 0.0706% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.77 +/- 1.31 0.001% * 0.2980% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.32 +/- 0.46 0.003% * 0.0794% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.19 +/- 1.16 0.004% * 0.0625% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.21 +/- 0.25 0.000% * 0.3094% (0.87 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1021 (0.91, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 0.955, residual support = 1.51: QD1 LEU 40 - HN VAL 42 4.53 +/- 0.31 96.581% * 97.3255% (0.98 0.96 1.51) = 99.940% kept QD2 LEU 67 - HN VAL 42 8.11 +/- 0.46 3.343% * 1.6634% (0.80 0.02 0.02) = 0.059% QG1 VAL 108 - HN VAL 42 15.07 +/- 0.34 0.076% * 1.0111% (0.49 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.828, support = 4.93, residual support = 33.6: QG1 VAL 43 - HN VAL 42 4.26 +/- 0.77 54.794% * 51.4834% (0.90 4.67 40.30) = 59.713% kept QG1 VAL 41 - HN VAL 42 4.39 +/- 0.09 39.929% * 47.6414% (0.73 5.33 23.61) = 40.266% kept QG2 VAL 18 - HN VAL 42 7.40 +/- 0.69 2.090% * 0.2455% (1.00 0.02 0.02) = 0.011% QD1 ILE 19 - HN VAL 42 7.67 +/- 0.92 1.783% * 0.1880% (0.76 0.02 0.02) = 0.007% QD2 LEU 104 - HN VAL 42 8.70 +/- 0.58 0.736% * 0.1492% (0.61 0.02 0.02) = 0.002% HG LEU 31 - HN VAL 42 9.37 +/- 0.90 0.563% * 0.0487% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.05 +/- 0.68 0.105% * 0.2438% (0.99 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 6.26, residual support = 23.6: QG2 VAL 41 - HN VAL 42 3.07 +/- 0.25 89.683% * 98.5861% (0.73 6.26 23.61) = 99.975% kept QD1 LEU 73 - HN VAL 42 4.86 +/- 0.30 5.917% * 0.1945% (0.45 0.02 2.54) = 0.013% QD2 LEU 98 - HN VAL 42 5.55 +/- 0.43 2.826% * 0.2283% (0.53 0.02 0.48) = 0.007% QD2 LEU 63 - HN VAL 42 7.62 +/- 0.84 0.570% * 0.4253% (0.98 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 42 6.87 +/- 0.44 0.905% * 0.1945% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 11.34 +/- 1.39 0.042% * 0.2283% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.09 +/- 0.25 0.027% * 0.0760% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 11.98 +/- 0.69 0.029% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 87.7: QG1 VAL 42 - HN VAL 42 3.75 +/- 0.08 99.975% * 99.2616% (0.87 5.46 87.67) = 100.000% kept QB ALA 47 - HN VAL 42 15.86 +/- 0.12 0.018% * 0.3203% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 18.27 +/- 0.67 0.008% * 0.4182% (1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 5.37, residual support = 87.7: QG2 VAL 42 - HN VAL 42 2.69 +/- 0.25 75.460% * 99.6431% (0.61 5.37 87.67) = 99.973% kept QG2 VAL 70 - HN VAL 42 3.28 +/- 0.20 24.359% * 0.0827% (0.14 0.02 1.24) = 0.027% QG2 VAL 75 - HN VAL 42 7.51 +/- 0.31 0.181% * 0.2741% (0.45 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 4.37, residual support = 70.8: O HB VAL 41 - HN VAL 41 3.00 +/- 0.46 96.221% * 97.1011% (0.90 4.37 70.77) = 99.987% kept HB2 LEU 71 - HN VAL 41 5.79 +/- 0.31 2.654% * 0.3007% (0.61 0.02 2.75) = 0.009% HG12 ILE 103 - HN VAL 41 7.69 +/- 0.67 0.753% * 0.3789% (0.76 0.02 0.02) = 0.003% QB LYS+ 102 - HN VAL 41 8.22 +/- 0.86 0.322% * 0.3789% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.30 +/- 0.36 0.027% * 0.4914% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.41 +/- 0.24 0.011% * 0.3207% (0.65 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.21 +/- 0.34 0.002% * 0.4690% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 18.13 +/- 0.68 0.003% * 0.2413% (0.49 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.38 +/- 0.60 0.008% * 0.0765% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 23.37 +/- 0.28 0.001% * 0.2413% (0.49 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.9, residual support = 18.3: HG LEU 40 - HN VAL 41 3.37 +/- 0.54 97.377% * 81.1005% (0.18 3.90 18.36) = 99.949% kept HG LEU 73 - HN VAL 41 7.35 +/- 0.49 1.387% * 1.4406% (0.61 0.02 0.02) = 0.025% HB3 LEU 67 - HN VAL 41 8.80 +/- 0.52 0.498% * 2.2468% (0.95 0.02 0.02) = 0.014% HG2 LYS+ 102 - HN VAL 41 9.70 +/- 1.18 0.378% * 1.1561% (0.49 0.02 0.02) = 0.006% HG12 ILE 19 - HN VAL 41 12.23 +/- 0.85 0.082% * 2.1301% (0.90 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN VAL 41 11.29 +/- 1.23 0.153% * 0.8102% (0.34 0.02 0.02) = 0.002% QB ALA 61 - HN VAL 41 13.95 +/- 0.24 0.026% * 2.3699% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 13.78 +/- 0.82 0.030% * 1.9019% (0.80 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 15.99 +/- 0.84 0.012% * 2.2922% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 16.66 +/- 0.45 0.009% * 2.2468% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 14.44 +/- 0.29 0.021% * 0.7331% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 16.05 +/- 1.02 0.012% * 1.1561% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 15.53 +/- 0.59 0.014% * 0.4160% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 7 structures by 0.08 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 1.47, residual support = 8.6: QB ALA 34 - HN VAL 41 4.36 +/- 0.23 76.909% * 73.7637% (0.90 1.47 9.38) = 91.592% kept QG2 THR 39 - HN VAL 41 5.40 +/- 0.22 22.464% * 23.1656% (0.28 1.49 0.13) = 8.402% kept HG3 LYS+ 38 - HN VAL 41 10.40 +/- 0.67 0.471% * 0.5887% (0.53 0.02 0.02) = 0.004% QG2 ILE 56 - HN VAL 41 14.27 +/- 0.32 0.065% * 0.8126% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 16.32 +/- 0.97 0.030% * 1.1091% (0.99 0.02 0.02) = 0.001% QG2 THR 77 - HN VAL 41 15.15 +/- 0.30 0.044% * 0.2491% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.02 +/- 0.88 0.016% * 0.3111% (0.28 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.74, residual support = 18.4: QD2 LEU 40 - HN VAL 41 2.15 +/- 0.39 99.590% * 97.8595% (0.92 4.74 18.36) = 99.998% kept QD1 LEU 67 - HN VAL 41 6.87 +/- 0.39 0.159% * 0.4227% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 7.54 +/- 0.25 0.089% * 0.4429% (0.99 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 41 7.78 +/- 0.25 0.077% * 0.2891% (0.65 0.02 2.75) = 0.000% QD1 ILE 103 - HN VAL 41 7.88 +/- 0.77 0.079% * 0.2351% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 15.48 +/- 0.51 0.001% * 0.4459% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.14 +/- 0.43 0.003% * 0.1524% (0.34 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 14.03 +/- 0.30 0.002% * 0.1524% (0.34 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 70.8: QG1 VAL 41 - HN VAL 41 2.25 +/- 0.23 98.337% * 98.0941% (1.00 4.26 70.77) = 99.996% kept QG1 VAL 43 - HN VAL 41 5.77 +/- 0.83 0.461% * 0.4354% (0.95 0.02 2.90) = 0.002% QD2 LEU 104 - HN VAL 41 5.56 +/- 0.64 0.859% * 0.0911% (0.20 0.02 0.02) = 0.001% QD2 LEU 73 - HN VAL 41 6.18 +/- 0.63 0.289% * 0.2063% (0.45 0.02 0.02) = 0.001% HG LEU 31 - HN VAL 41 9.46 +/- 0.98 0.029% * 0.2791% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 10.84 +/- 0.69 0.010% * 0.3517% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.36 +/- 0.86 0.013% * 0.1421% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.11 +/- 0.67 0.001% * 0.2977% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.74 +/- 0.30 0.001% * 0.1025% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.56, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 4.17, residual support = 67.5: QG2 VAL 41 - HN VAL 41 3.60 +/- 0.34 79.229% * 80.7554% (0.73 4.38 70.77) = 95.316% kept QD2 LEU 98 - HN VAL 41 4.65 +/- 0.38 17.563% * 17.8560% (0.53 1.34 31.00) = 4.672% QD1 LEU 73 - HN VAL 41 6.62 +/- 0.28 2.246% * 0.2278% (0.45 0.02 0.02) = 0.008% QD2 LEU 63 - HN VAL 41 9.06 +/- 0.96 0.427% * 0.4981% (0.98 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 41 8.82 +/- 0.47 0.434% * 0.2278% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 13.29 +/- 1.21 0.043% * 0.2674% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 13.71 +/- 0.30 0.029% * 0.0890% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.78 +/- 0.82 0.028% * 0.0784% (0.15 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.71, residual support = 2.71: QG2 VAL 70 - HN VAL 41 4.02 +/- 0.17 99.306% * 98.4410% (0.18 2.71 2.71) = 99.989% kept QG2 THR 118 - HN VAL 41 9.27 +/- 0.25 0.694% * 1.5590% (0.38 0.02 0.02) = 0.011% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 34.8: HA VAL 70 - HN LEU 40 3.35 +/- 0.37 98.591% * 90.5299% (0.28 1.50 34.86) = 99.937% kept HB2 SER 37 - HN LEU 40 7.31 +/- 0.66 1.302% * 4.0076% (0.92 0.02 0.02) = 0.058% HA1 GLY 16 - HN LEU 40 10.76 +/- 0.61 0.104% * 4.2554% (0.98 0.02 0.02) = 0.005% HA GLN 116 - HN LEU 40 19.06 +/- 0.36 0.003% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 24.3: HB THR 39 - HN LEU 40 3.88 +/- 0.09 95.336% * 95.0656% (0.41 3.99 24.35) = 99.982% kept HB3 SER 37 - HN LEU 40 6.53 +/- 0.40 4.456% * 0.3220% (0.28 0.02 0.02) = 0.016% HA GLN 30 - HN LEU 40 11.54 +/- 0.43 0.144% * 1.0955% (0.95 0.02 0.02) = 0.002% QB SER 13 - HN LEU 40 15.16 +/- 2.29 0.056% * 0.5192% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 23.63 +/- 0.60 0.002% * 0.8850% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 20.91 +/- 0.41 0.004% * 0.3220% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 24.55 +/- 0.40 0.002% * 0.6556% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 27.61 +/- 0.42 0.001% * 1.1351% (0.98 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.39, residual support = 14.7: QE LYS+ 99 - HN LEU 40 3.31 +/- 0.81 99.175% * 92.1537% (0.57 1.39 14.66) = 99.989% kept HB2 PHE 97 - HN LEU 40 9.90 +/- 0.27 0.271% * 2.2606% (0.97 0.02 2.18) = 0.007% QE LYS+ 38 - HN LEU 40 9.36 +/- 0.46 0.410% * 0.7230% (0.31 0.02 0.02) = 0.003% QE LYS+ 106 - HN LEU 40 14.60 +/- 1.39 0.044% * 1.3262% (0.57 0.02 0.02) = 0.001% HB3 TRP 27 - HN LEU 40 15.87 +/- 0.60 0.018% * 2.2960% (0.98 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 40 12.82 +/- 0.79 0.058% * 0.3614% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 40 15.08 +/- 0.39 0.024% * 0.8791% (0.38 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.08, residual support = 107.5: O HB2 LEU 40 - HN LEU 40 2.22 +/- 0.11 99.995% * 98.9147% (0.97 5.08 107.54) = 100.000% kept HB3 MET 96 - HN LEU 40 13.88 +/- 0.18 0.002% * 0.3725% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 15.01 +/- 1.17 0.001% * 0.2611% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 14.11 +/- 1.20 0.002% * 0.0898% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 20.80 +/- 2.77 0.000% * 0.1809% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 28.14 +/- 0.37 0.000% * 0.1809% (0.45 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.46, 8.88, 128.13 ppm): 10 chemical-shift based assignments, quality = 0.643, support = 4.81, residual support = 107.5: O HB3 LEU 40 - HN LEU 40 2.69 +/- 0.13 93.017% * 34.2036% (0.61 4.68 107.54) = 88.579% kept HG LEU 40 - HN LEU 40 4.25 +/- 0.11 6.350% * 64.5868% (0.92 5.81 107.54) = 11.419% kept HG LEU 67 - HN LEU 40 8.04 +/- 1.15 0.193% * 0.2361% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.01 +/- 0.89 0.365% * 0.0372% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 9.71 +/- 0.22 0.043% * 0.1080% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 11.89 +/- 1.43 0.017% * 0.1364% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.63 +/- 0.98 0.011% * 0.0670% (0.28 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 15.11 +/- 0.34 0.003% * 0.2012% (0.84 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.76 +/- 0.63 0.001% * 0.2224% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 19.43 +/- 1.17 0.001% * 0.2012% (0.84 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 3.76, residual support = 24.3: QG2 THR 39 - HN LEU 40 2.30 +/- 0.43 98.714% * 93.4949% (0.28 3.76 24.35) = 99.978% kept QB ALA 34 - HN LEU 40 5.18 +/- 0.33 1.219% * 1.6023% (0.90 0.02 0.02) = 0.021% HG3 LYS+ 38 - HN LEU 40 8.65 +/- 0.23 0.064% * 0.9400% (0.53 0.02 0.02) = 0.001% QG2 ILE 56 - HN LEU 40 16.54 +/- 0.37 0.001% * 1.2974% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 18.45 +/- 1.15 0.001% * 1.7708% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.36 +/- 0.23 0.001% * 0.3978% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.49 +/- 0.91 0.000% * 0.4968% (0.28 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.5, residual support = 34.8: QG1 VAL 70 - HN LEU 40 3.21 +/- 0.35 96.845% * 94.1973% (0.84 1.50 34.86) = 99.951% kept QD1 LEU 71 - HN LEU 40 6.34 +/- 0.76 2.588% * 1.4739% (0.98 0.02 0.02) = 0.042% HB3 LEU 104 - HN LEU 40 8.28 +/- 0.30 0.415% * 1.3881% (0.92 0.02 0.02) = 0.006% QG1 VAL 18 - HN LEU 40 11.70 +/- 0.37 0.047% * 1.0919% (0.73 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 40 13.22 +/- 0.72 0.024% * 1.4739% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 40 10.62 +/- 0.89 0.081% * 0.3749% (0.25 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.16, residual support = 107.4: QD2 LEU 40 - HN LEU 40 4.15 +/- 0.10 86.373% * 96.6427% (0.53 5.17 107.54) = 99.917% kept QD1 LEU 67 - HN LEU 40 6.25 +/- 0.45 8.276% * 0.4026% (0.57 0.02 0.02) = 0.040% QD2 LEU 71 - HN LEU 40 6.84 +/- 0.46 4.725% * 0.6970% (0.98 0.02 0.02) = 0.039% QG2 ILE 103 - HN LEU 40 10.66 +/- 0.38 0.319% * 0.4885% (0.69 0.02 0.02) = 0.002% QD1 ILE 103 - HN LEU 40 11.39 +/- 0.86 0.235% * 0.6564% (0.92 0.02 0.02) = 0.002% QG2 ILE 119 - HN LEU 40 14.10 +/- 0.37 0.057% * 0.5434% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 40 17.68 +/- 0.38 0.015% * 0.5694% (0.80 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.566, support = 5.99, residual support = 34.9: QG2 VAL 70 - HN LEU 40 3.18 +/- 0.21 100.000% *100.0000% (0.57 5.99 34.86) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 1.92, residual support = 5.56: HA ALA 34 - HN THR 39 2.85 +/- 0.29 99.049% * 83.3406% (0.22 1.92 5.56) = 99.964% kept HA GLU- 36 - HN THR 39 6.36 +/- 0.10 0.933% * 3.1198% (0.80 0.02 0.02) = 0.035% HA ASN 28 - HN THR 39 12.39 +/- 0.32 0.016% * 1.4623% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 20.15 +/- 0.91 0.001% * 3.7600% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 23.63 +/- 0.31 0.000% * 3.4942% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 20.72 +/- 0.30 0.001% * 1.3290% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 29.54 +/- 0.40 0.000% * 3.4942% (0.90 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.844, support = 2.47, residual support = 7.15: HA SER 37 - HN THR 39 4.27 +/- 0.11 79.324% * 47.6842% (0.90 2.25 2.56) = 78.953% kept HA LEU 40 - HN THR 39 5.38 +/- 0.10 20.115% * 50.1181% (0.65 3.28 24.35) = 21.043% kept HA GLU- 15 - HN THR 39 12.08 +/- 0.87 0.176% * 0.3943% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 10.86 +/- 0.12 0.296% * 0.1610% (0.34 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 16.09 +/- 2.24 0.045% * 0.3943% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 15.35 +/- 0.50 0.038% * 0.4234% (0.90 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.15 +/- 0.22 0.003% * 0.4466% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.70 +/- 0.39 0.004% * 0.3780% (0.80 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.381, support = 3.02, residual support = 27.6: O HB THR 39 - HN THR 39 2.56 +/- 0.09 55.472% * 70.5564% (0.41 3.38 34.80) = 77.596% kept HB3 SER 37 - HN THR 39 2.74 +/- 0.46 44.496% * 25.3956% (0.28 1.80 2.56) = 22.403% kept HA GLN 30 - HN THR 39 9.14 +/- 0.31 0.027% * 0.9614% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN THR 39 14.92 +/- 2.60 0.004% * 0.4557% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.62 +/- 0.69 0.000% * 0.7767% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 22.29 +/- 0.35 0.000% * 0.2826% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 27.15 +/- 0.44 0.000% * 0.5754% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 29.98 +/- 0.39 0.000% * 0.9962% (0.98 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.774, support = 3.02, residual support = 17.9: QB ALA 34 - HN THR 39 3.57 +/- 0.25 49.311% * 24.4303% (1.00 2.00 5.56) = 49.606% kept QG2 THR 39 - HN THR 39 3.57 +/- 0.50 45.258% * 20.5419% (0.49 3.45 34.80) = 38.282% kept HG3 LYS+ 38 - HN THR 39 5.21 +/- 0.32 5.405% * 54.4217% (0.76 5.82 15.29) = 12.112% kept HG13 ILE 19 - HN THR 39 13.37 +/- 0.94 0.020% * 0.0485% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 17.35 +/- 1.13 0.004% * 0.2124% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.06 +/- 0.34 0.002% * 0.2260% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 22.94 +/- 0.73 0.001% * 0.1192% (0.49 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 209.3: O HA LYS+ 38 - HN LYS+ 38 2.22 +/- 0.00 98.839% * 99.2573% (0.80 6.07 209.31) = 99.997% kept HA GLU- 100 - HN LYS+ 38 5.05 +/- 0.91 1.160% * 0.2312% (0.57 0.02 0.02) = 0.003% HA VAL 83 - HN LYS+ 38 19.64 +/- 0.59 0.000% * 0.2149% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 17.69 +/- 0.18 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.61 +/- 0.37 0.000% * 0.1831% (0.45 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 209.3: O HB2 LYS+ 38 - HN LYS+ 38 3.85 +/- 0.18 99.764% * 99.0694% (1.00 5.07 209.31) = 100.000% kept HG3 GLU- 29 - HN LYS+ 38 14.77 +/- 0.48 0.033% * 0.2837% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 12.99 +/- 0.26 0.069% * 0.1333% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HN LYS+ 38 12.10 +/- 0.28 0.108% * 0.0773% (0.20 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.34 +/- 1.03 0.019% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.18 +/- 0.39 0.007% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 27.32 +/- 0.51 0.001% * 0.2056% (0.53 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 209.3: O HB3 LYS+ 38 - HN LYS+ 38 3.60 +/- 0.18 97.592% * 97.9177% (0.90 5.20 209.31) = 99.997% kept QB LYS+ 33 - HN LYS+ 38 6.87 +/- 0.34 2.253% * 0.0830% (0.20 0.02 0.02) = 0.002% HB3 GLN 30 - HN LYS+ 38 10.88 +/- 0.31 0.138% * 0.4158% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 17.10 +/- 0.53 0.009% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 20.99 +/- 3.11 0.005% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.99 +/- 0.40 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.25 +/- 0.39 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 23.62 +/- 0.42 0.001% * 0.1295% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.83 +/- 0.41 0.000% * 0.4158% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 27.39 +/- 0.91 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 209.3: HG2 LYS+ 38 - HN LYS+ 38 2.58 +/- 0.17 99.329% * 98.4024% (0.65 5.85 209.31) = 99.998% kept HG2 LYS+ 99 - HN LYS+ 38 6.17 +/- 0.50 0.637% * 0.2735% (0.53 0.02 0.02) = 0.002% HB2 LEU 31 - HN LYS+ 38 10.01 +/- 0.19 0.032% * 0.1157% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 19.21 +/- 0.39 0.001% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.93 +/- 0.36 0.000% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 17.86 +/- 1.04 0.001% * 0.0802% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 28.92 +/- 0.73 0.000% * 0.1445% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.42, residual support = 26.1: O HB3 SER 37 - HN SER 37 2.72 +/- 0.35 97.054% * 97.1945% (0.99 3.43 26.09) = 99.983% kept HB THR 39 - HN SER 37 5.19 +/- 0.19 2.725% * 0.5675% (0.99 0.02 2.56) = 0.016% HA GLN 30 - HN SER 37 7.90 +/- 0.20 0.210% * 0.1133% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 15.00 +/- 2.71 0.010% * 0.5612% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.09 +/- 0.75 0.000% * 0.4375% (0.76 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.52 +/- 0.24 0.000% * 0.4157% (0.73 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 23.73 +/- 0.36 0.000% * 0.5675% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 31.77 +/- 0.44 0.000% * 0.1428% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 19.5: QB GLU- 36 - HN SER 37 3.42 +/- 0.24 98.715% * 98.3016% (1.00 3.71 19.47) = 99.998% kept HG3 GLU- 100 - HN SER 37 7.47 +/- 0.72 1.144% * 0.0927% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HN SER 37 10.97 +/- 0.31 0.099% * 0.4593% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 12.87 +/- 0.57 0.040% * 0.2577% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 22.25 +/- 0.42 0.001% * 0.5248% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 27.14 +/- 0.62 0.000% * 0.3637% (0.69 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.09, residual support = 8.37: HG2 LYS+ 38 - HN SER 37 4.57 +/- 0.06 96.560% * 97.0487% (0.38 4.09 8.37) = 99.987% kept HG2 LYS+ 99 - HN SER 37 8.08 +/- 0.53 3.366% * 0.3512% (0.28 0.02 0.02) = 0.013% QG2 THR 23 - HN SER 37 16.50 +/- 1.09 0.047% * 0.4309% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HN SER 37 20.64 +/- 0.38 0.011% * 1.2520% (0.99 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 19.60 +/- 0.37 0.016% * 0.9172% (0.73 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 46.3: HB2 ASN 35 - HN GLU- 36 3.09 +/- 0.20 94.711% * 97.9497% (0.65 6.05 46.30) = 99.975% kept QE LYS+ 33 - HN GLU- 36 5.79 +/- 0.99 5.244% * 0.4340% (0.87 0.02 0.02) = 0.025% HB2 ASN 28 - HN GLU- 36 11.37 +/- 0.37 0.041% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 18.02 +/- 0.59 0.003% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 22.14 +/- 0.80 0.001% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.49 +/- 0.43 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 83.6: HG2 GLU- 36 - HN GLU- 36 3.15 +/- 0.52 99.991% * 99.4459% (0.97 4.95 83.61) = 100.000% kept HG3 MET 96 - HN GLU- 36 16.14 +/- 0.67 0.008% * 0.3335% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 24.92 +/- 0.70 0.001% * 0.1563% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 31.16 +/- 0.38 0.000% * 0.0643% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.41, residual support = 83.6: O QB GLU- 36 - HN GLU- 36 2.14 +/- 0.08 99.950% * 99.1817% (0.90 7.41 83.61) = 100.000% kept HG3 GLU- 100 - HN GLU- 36 8.28 +/- 0.76 0.036% * 0.1120% (0.38 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 36 10.08 +/- 0.21 0.009% * 0.1810% (0.61 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.57 +/- 0.40 0.004% * 0.0744% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 21.59 +/- 0.46 0.000% * 0.2822% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 16.97 +/- 0.27 0.000% * 0.0460% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 26.51 +/- 0.73 0.000% * 0.1227% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 4.95, residual support = 83.6: HG3 GLU- 36 - HN GLU- 36 3.93 +/- 0.09 99.729% * 97.3735% (0.65 4.95 83.61) = 99.999% kept QG GLU- 15 - HN GLU- 36 11.73 +/- 0.87 0.157% * 0.2728% (0.45 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 14.46 +/- 2.03 0.061% * 0.1878% (0.31 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 18.70 +/- 2.88 0.014% * 0.5456% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 15.91 +/- 0.36 0.023% * 0.1517% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 19.32 +/- 0.46 0.007% * 0.2075% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.60 +/- 0.41 0.003% * 0.2961% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.31 +/- 0.40 0.002% * 0.3444% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 22.31 +/- 1.22 0.003% * 0.1204% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 29.67 +/- 1.01 0.001% * 0.3936% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 31.01 +/- 0.27 0.000% * 0.1065% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 5.83 +/- 2.21 95.126% * 14.8773% (0.20 0.02 0.02) = 87.216% kept HB2 TRP 27 - HD22 ASN 35 12.45 +/- 1.01 4.831% * 42.5614% (0.57 0.02 0.02) = 12.671% kept HD2 PRO 93 - HD22 ASN 35 26.48 +/- 0.96 0.043% * 42.5614% (0.57 0.02 0.02) = 0.112% Distance limit 5.11 A violated in 8 structures by 1.17 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.61, residual support = 54.3: O HB2 ASN 35 - HD22 ASN 35 3.58 +/- 0.14 99.488% * 97.2914% (0.76 3.61 54.29) = 99.997% kept QE LYS+ 33 - HD22 ASN 35 10.22 +/- 1.16 0.253% * 0.5395% (0.76 0.02 0.72) = 0.001% HB2 ASN 28 - HD22 ASN 35 10.29 +/- 0.80 0.223% * 0.6123% (0.87 0.02 0.02) = 0.001% HB2 ASP- 86 - HD22 ASN 35 13.72 +/- 1.05 0.035% * 0.6996% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.62 +/- 0.67 0.001% * 0.6812% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 25.07 +/- 0.97 0.001% * 0.1760% (0.25 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 1.66, residual support = 6.67: HA GLN 32 - HD21 ASN 35 3.41 +/- 0.60 98.332% * 90.8358% (0.76 1.66 6.67) = 99.981% kept HA LYS+ 33 - HD21 ASN 35 7.20 +/- 0.42 1.288% * 0.9843% (0.69 0.02 0.72) = 0.014% HA GLU- 29 - HD21 ASN 35 8.97 +/- 0.64 0.336% * 1.1969% (0.83 0.02 0.02) = 0.005% HA VAL 70 - HD21 ASN 35 14.22 +/- 0.55 0.028% * 0.5378% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 18.32 +/- 1.17 0.006% * 1.3228% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.29 +/- 0.78 0.006% * 1.2430% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 20.07 +/- 0.87 0.003% * 1.1474% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.08 +/- 1.07 0.000% * 1.3829% (0.96 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.02 +/- 0.83 0.000% * 0.8113% (0.57 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 28.24 +/- 0.69 0.000% * 0.5378% (0.38 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.61, residual support = 54.3: O HB2 ASN 35 - HD21 ASN 35 2.40 +/- 0.30 99.912% * 96.3361% (0.61 3.61 54.29) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.24 +/- 1.28 0.050% * 0.7898% (0.90 0.02 0.72) = 0.000% HB2 ASN 28 - HD21 ASN 35 9.71 +/- 0.73 0.036% * 0.8499% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 14.43 +/- 1.01 0.003% * 0.8130% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 24.39 +/- 0.81 0.000% * 0.8807% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 25.14 +/- 0.93 0.000% * 0.3305% (0.38 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.646, support = 4.19, residual support = 44.3: O HA GLN 32 - HN GLN 32 2.75 +/- 0.02 86.154% * 95.3263% (0.65 4.20 44.34) = 99.893% kept HA GLU- 29 - HN GLN 32 3.81 +/- 0.09 12.073% * 0.6482% (0.92 0.02 0.02) = 0.095% HA LYS+ 33 - HN GLN 32 5.25 +/- 0.05 1.759% * 0.5623% (0.80 0.02 12.35) = 0.012% HA VAL 18 - HN GLN 32 14.72 +/- 0.56 0.004% * 0.6643% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 13.32 +/- 0.41 0.007% * 0.3418% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 15.91 +/- 1.12 0.003% * 0.6883% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 19.61 +/- 0.50 0.001% * 0.4824% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.08 +/- 0.64 0.000% * 0.6298% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.04 +/- 0.59 0.000% * 0.3148% (0.45 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 27.62 +/- 0.39 0.000% * 0.3418% (0.49 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.8, residual support = 154.4: O HA LYS+ 33 - HN LYS+ 33 2.85 +/- 0.00 94.049% * 98.0683% (0.87 5.80 154.39) = 99.982% kept HA GLU- 29 - HN LYS+ 33 4.71 +/- 0.35 5.195% * 0.2832% (0.73 0.02 0.02) = 0.016% HB2 SER 37 - HN LYS+ 33 6.78 +/- 0.90 0.720% * 0.1898% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 11.55 +/- 0.42 0.022% * 0.3900% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.67 +/- 0.57 0.008% * 0.2679% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 18.27 +/- 1.11 0.001% * 0.2365% (0.61 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.53 +/- 0.65 0.004% * 0.0772% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 27.21 +/- 0.37 0.000% * 0.3900% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 24.83 +/- 0.62 0.000% * 0.0972% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.682, support = 2.22, residual support = 9.91: HA THR 26 - HN GLU- 29 3.15 +/- 0.12 60.990% * 39.3921% (0.95 0.98 2.20) = 65.305% kept O HA ASN 28 - HN GLU- 29 3.60 +/- 0.03 27.522% * 37.9340% (0.18 5.10 29.84) = 28.378% kept HA GLU- 25 - HN GLU- 29 4.24 +/- 0.26 11.420% * 20.3470% (0.22 2.15 0.15) = 6.316% kept HA ALA 34 - HN GLU- 29 10.78 +/- 0.19 0.038% * 0.2623% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.17 +/- 0.46 0.019% * 0.3494% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 14.34 +/- 2.25 0.010% * 0.4136% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 23.98 +/- 0.35 0.000% * 0.5837% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.18 +/- 0.43 0.000% * 0.5497% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 24.86 +/- 0.38 0.000% * 0.1682% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.27, residual support = 89.1: O HB2 ASN 28 - HD22 ASN 28 3.58 +/- 0.11 99.365% * 97.6033% (0.95 3.27 89.13) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 9.04 +/- 0.71 0.434% * 0.5968% (0.95 0.02 0.02) = 0.003% HB2 ASN 35 - HD22 ASN 28 11.19 +/- 0.87 0.129% * 0.4081% (0.65 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 28 12.95 +/- 1.70 0.066% * 0.5472% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 17.85 +/- 0.75 0.007% * 0.2152% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 25.82 +/- 0.83 0.001% * 0.6294% (1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.45, residual support = 160.7: O HG2 GLN 30 - HE21 GLN 30 3.27 +/- 0.50 99.695% * 99.2571% (0.61 4.45 160.66) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 8.78 +/- 1.19 0.301% * 0.6141% (0.84 0.02 6.62) = 0.002% QE LYS+ 121 - HE21 GLN 30 18.83 +/- 1.19 0.004% * 0.1288% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.19, residual support = 160.7: O HG2 GLN 30 - HE22 GLN 30 3.01 +/- 0.62 99.613% * 99.2105% (0.61 4.19 160.66) = 99.997% kept HB3 ASN 28 - HE22 GLN 30 8.22 +/- 0.51 0.384% * 0.6526% (0.84 0.02 6.62) = 0.003% QE LYS+ 121 - HE22 GLN 30 18.92 +/- 1.15 0.003% * 0.1368% (0.18 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 89.1: O HB3 ASN 28 - HD22 ASN 28 3.66 +/- 0.21 99.678% * 98.5727% (0.90 3.23 89.13) = 99.998% kept HG2 GLN 30 - HD22 ASN 28 9.67 +/- 0.70 0.320% * 0.6784% (1.00 0.02 6.62) = 0.002% QE LYS+ 121 - HD22 ASN 28 23.20 +/- 0.93 0.002% * 0.4937% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 27.35 +/- 1.36 0.001% * 0.2552% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.31, residual support = 13.2: QG2 VAL 24 - HD22 ASN 28 2.81 +/- 0.51 99.998% * 97.3993% (0.97 1.31 13.16) = 100.000% kept QG1 VAL 107 - HD22 ASN 28 19.05 +/- 0.76 0.002% * 0.5772% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HD22 ASN 28 24.49 +/- 1.10 0.000% * 1.3340% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 31.07 +/- 1.11 0.000% * 0.6895% (0.45 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.1, residual support = 89.2: O HA GLU- 29 - HN GLU- 29 2.74 +/- 0.02 99.621% * 97.8943% (0.84 6.10 89.23) = 99.999% kept HA LYS+ 33 - HN GLU- 29 8.81 +/- 0.39 0.094% * 0.3636% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.41 +/- 0.18 0.257% * 0.0593% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - HN GLU- 29 13.32 +/- 0.88 0.008% * 0.2791% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.23 +/- 0.49 0.005% * 0.3077% (0.80 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 12.81 +/- 0.95 0.011% * 0.1442% (0.38 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.84 +/- 0.43 0.003% * 0.3767% (0.98 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 20.97 +/- 0.62 0.001% * 0.1311% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 19.21 +/- 0.27 0.001% * 0.0673% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 28.62 +/- 0.46 0.000% * 0.3767% (0.98 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 29.8: HB2 ASN 28 - HN GLU- 29 2.77 +/- 0.12 99.680% * 98.6113% (0.97 5.59 29.84) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.63 +/- 1.61 0.258% * 0.3276% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.08 +/- 0.86 0.050% * 0.2215% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.95 +/- 0.39 0.010% * 0.3372% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 17.68 +/- 0.39 0.002% * 0.1371% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 21.88 +/- 0.95 0.000% * 0.3653% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.704, support = 5.35, residual support = 28.2: HB3 ASN 28 - HN GLU- 29 3.50 +/- 0.23 75.598% * 47.6322% (0.65 5.63 29.84) = 73.963% kept HG2 GLN 30 - HN GLU- 29 4.28 +/- 0.21 24.400% * 51.9509% (0.87 4.58 23.54) = 26.037% kept QE LYS+ 121 - HN GLU- 29 22.50 +/- 1.20 0.001% * 0.2476% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 24.90 +/- 1.08 0.001% * 0.1693% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.58, residual support = 89.2: HG2 GLU- 29 - HN GLU- 29 3.71 +/- 0.14 92.714% * 97.8290% (0.57 5.58 89.23) = 99.986% kept QG GLN 32 - HN GLU- 29 6.16 +/- 0.98 7.233% * 0.1721% (0.28 0.02 0.02) = 0.014% HB3 ASP- 86 - HN GLU- 29 13.71 +/- 0.55 0.038% * 0.2545% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 16.75 +/- 0.34 0.011% * 0.6136% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.33 +/- 0.71 0.003% * 0.5171% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.14 +/- 0.81 0.001% * 0.6136% (0.99 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.674, support = 3.13, residual support = 6.01: HA ASN 28 - HN GLN 30 4.11 +/- 0.07 43.522% * 49.8042% (0.45 4.12 6.62) = 56.198% kept HA THR 26 - HN GLN 30 4.27 +/- 0.18 35.042% * 48.1883% (0.97 1.85 5.24) = 43.780% kept HA1 GLY 101 - HN LYS+ 99 4.83 +/- 0.64 20.161% * 0.0296% (0.05 0.02 1.43) = 0.015% HA ALA 34 - HN GLN 30 8.47 +/- 0.18 0.577% * 0.3484% (0.65 0.02 1.21) = 0.005% HA1 GLY 101 - HN GLN 30 13.17 +/- 2.23 0.057% * 0.4499% (0.84 0.02 0.02) = 0.001% HA ILE 19 - HN GLN 30 10.30 +/- 0.46 0.189% * 0.0831% (0.15 0.02 1.55) = 0.000% HA ALA 34 - HN LYS+ 99 9.13 +/- 0.35 0.364% * 0.0229% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 12.74 +/- 0.64 0.051% * 0.0159% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.85 +/- 0.35 0.001% * 0.2622% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.32 +/- 0.42 0.001% * 0.5095% (0.95 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 22.62 +/- 0.33 0.002% * 0.1837% (0.34 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 17.80 +/- 0.59 0.007% * 0.0342% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.78 +/- 0.36 0.007% * 0.0335% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 16.17 +/- 0.21 0.012% * 0.0172% (0.03 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.06 +/- 0.31 0.006% * 0.0055% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 23.10 +/- 0.14 0.001% * 0.0121% (0.02 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 5.61, residual support = 23.5: O HA GLU- 29 - HN GLN 30 3.58 +/- 0.02 95.854% * 97.6439% (1.00 5.61 23.54) = 99.992% kept HA LYS+ 33 - HN GLN 30 7.31 +/- 0.22 1.343% * 0.3420% (0.98 0.02 0.84) = 0.005% HA GLN 32 - HN GLN 30 6.80 +/- 0.10 2.059% * 0.1309% (0.38 0.02 1.50) = 0.003% HA VAL 18 - HN GLN 30 11.91 +/- 0.53 0.074% * 0.3458% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.14 +/- 0.46 0.041% * 0.2666% (0.76 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 10.65 +/- 0.86 0.158% * 0.0538% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 14.76 +/- 0.99 0.021% * 0.3367% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 10.32 +/- 0.25 0.170% * 0.0175% (0.05 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 12.87 +/- 0.39 0.045% * 0.0225% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 11.40 +/- 0.54 0.096% * 0.0086% (0.02 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.63 +/- 0.62 0.003% * 0.2257% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.16 +/- 0.33 0.004% * 0.1434% (0.41 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 15.53 +/- 0.55 0.015% * 0.0229% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 11.67 +/- 0.68 0.086% * 0.0035% (0.01 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 15.78 +/- 0.25 0.013% * 0.0227% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 26.43 +/- 0.45 0.001% * 0.2666% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 16.87 +/- 0.33 0.009% * 0.0094% (0.03 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.16 +/- 0.65 0.001% * 0.0777% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 20.40 +/- 0.93 0.003% * 0.0221% (0.06 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 19.69 +/- 0.25 0.003% * 0.0175% (0.05 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.08 +/- 0.32 0.001% * 0.0148% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.61 +/- 0.54 0.001% * 0.0051% (0.01 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.44, residual support = 160.7: O HA GLN 30 - HN GLN 30 2.84 +/- 0.01 99.766% * 98.6210% (0.92 6.44 160.66) = 100.000% kept HB THR 39 - HN GLN 30 10.72 +/- 0.68 0.037% * 0.1487% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.33 +/- 0.53 0.045% * 0.1024% (0.31 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 13.86 +/- 0.79 0.008% * 0.2656% (0.80 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.25 +/- 0.42 0.086% * 0.0098% (0.03 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 15.71 +/- 1.84 0.005% * 0.1615% (0.49 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 10.70 +/- 0.57 0.036% * 0.0067% (0.02 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 13.14 +/- 0.52 0.010% * 0.0201% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.35 +/- 0.27 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 25.26 +/- 0.47 0.000% * 0.3201% (0.97 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 23.12 +/- 0.46 0.000% * 0.1745% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 16.61 +/- 0.31 0.002% * 0.0067% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 19.76 +/- 0.65 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 20.99 +/- 2.21 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.46 +/- 0.28 0.000% * 0.0210% (0.06 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 25.02 +/- 0.33 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 7.4, residual support = 160.7: HG2 GLN 30 - HN GLN 30 2.19 +/- 0.24 99.381% * 99.4091% (1.00 7.40 160.66) = 99.999% kept HB3 ASN 28 - HN GLN 30 5.33 +/- 0.16 0.603% * 0.2414% (0.90 0.02 6.62) = 0.001% QE LYS+ 121 - HN LYS+ 99 10.29 +/- 1.19 0.012% * 0.0128% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 20.50 +/- 1.24 0.000% * 0.1955% (0.73 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 14.44 +/- 0.60 0.001% * 0.0176% (0.07 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 14.90 +/- 0.78 0.001% * 0.0159% (0.06 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 22.34 +/- 1.09 0.000% * 0.1010% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 15.21 +/- 1.14 0.001% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.87, residual support = 160.6: O HB3 GLN 30 - HN GLN 30 2.59 +/- 0.28 96.237% * 96.4230% (0.69 6.87 160.66) = 99.991% kept QB LYS+ 33 - HN GLN 30 4.92 +/- 0.50 2.881% * 0.2966% (0.73 0.02 0.84) = 0.009% HB ILE 103 - HN LYS+ 99 6.14 +/- 0.17 0.648% * 0.0141% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.24 +/- 0.43 0.062% * 0.0241% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.69 +/- 0.21 0.079% * 0.0163% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.58 +/- 0.65 0.052% * 0.0233% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 14.97 +/- 0.17 0.003% * 0.3542% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.43 +/- 0.43 0.003% * 0.3542% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 17.10 +/- 0.66 0.001% * 0.3663% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.20 +/- 0.34 0.001% * 0.2149% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 11.81 +/- 0.40 0.013% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 12.01 +/- 0.55 0.013% * 0.0184% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 18.30 +/- 0.23 0.001% * 0.2477% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 20.67 +/- 1.46 0.001% * 0.3270% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 20.19 +/- 0.45 0.001% * 0.1988% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 23.20 +/- 0.30 0.000% * 0.3941% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 23.25 +/- 0.58 0.000% * 0.2149% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.60 +/- 0.41 0.000% * 0.1393% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 28.02 +/- 0.46 0.000% * 0.2312% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 17.84 +/- 0.74 0.001% * 0.0131% (0.03 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 19.91 +/- 0.34 0.001% * 0.0233% (0.06 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 21.28 +/- 0.23 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 21.00 +/- 0.70 0.000% * 0.0215% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.98 +/- 0.59 0.000% * 0.0141% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 23.08 +/- 0.27 0.000% * 0.0092% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 29.24 +/- 0.38 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 5.91, residual support = 51.4: HG LEU 31 - HN GLN 30 4.48 +/- 0.42 35.885% * 98.7616% (0.80 5.91 51.41) = 99.896% kept QD2 LEU 73 - HN GLN 30 6.11 +/- 0.87 8.144% * 0.3851% (0.92 0.02 4.29) = 0.088% QG1 VAL 41 - HN LYS+ 99 4.12 +/- 0.26 53.647% * 0.0068% (0.02 0.02 0.02) = 0.010% QG1 VAL 41 - HN GLN 30 7.44 +/- 0.26 1.568% * 0.1040% (0.25 0.02 0.02) = 0.005% QD2 LEU 73 - HN LYS+ 99 9.37 +/- 0.71 0.436% * 0.0253% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 10.53 +/- 0.90 0.235% * 0.0219% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 20.38 +/- 0.27 0.004% * 0.4162% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 12.73 +/- 0.82 0.070% * 0.0155% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 23.59 +/- 0.85 0.002% * 0.2362% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 17.49 +/- 0.23 0.009% * 0.0273% (0.07 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 2 structures by 0.13 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.24: QG2 THR 26 - HN GLN 30 4.02 +/- 0.20 93.026% * 94.2903% (0.73 2.00 5.24) = 99.993% kept HB3 LEU 40 - HN LYS+ 99 6.79 +/- 1.01 6.502% * 0.0619% (0.05 0.02 14.66) = 0.005% HB2 LYS+ 74 - HN GLN 30 11.94 +/- 0.44 0.148% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.46 +/- 0.61 0.048% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 12.10 +/- 1.28 0.151% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 20.29 +/- 1.05 0.006% * 0.8400% (0.65 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 14.71 +/- 0.54 0.040% * 0.0619% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 22.63 +/- 1.40 0.003% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 23.64 +/- 0.38 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 21.19 +/- 0.67 0.005% * 0.2891% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.32 +/- 0.39 0.015% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 25.01 +/- 1.20 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 15.96 +/- 0.40 0.025% * 0.0415% (0.03 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 19.44 +/- 1.01 0.008% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.74 +/- 0.49 0.005% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.65 +/- 0.63 0.013% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.318, support = 6.45, residual support = 160.7: O HB2 GLN 30 - HN GLN 30 3.53 +/- 0.12 38.272% * 68.8262% (0.41 6.53 160.66) = 60.681% kept HG3 GLN 30 - HN GLN 30 3.22 +/- 0.60 60.142% * 28.3788% (0.18 6.32 160.66) = 39.318% kept HB3 GLU- 100 - HN LYS+ 99 6.31 +/- 0.40 1.512% * 0.0115% (0.02 0.02 39.56) = 0.000% HB2 GLU- 14 - HN GLN 30 13.76 +/- 1.62 0.014% * 0.2697% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 14.25 +/- 1.13 0.011% * 0.1749% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 20.13 +/- 0.60 0.001% * 0.4948% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 12.12 +/- 0.63 0.028% * 0.0138% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 21.81 +/- 2.73 0.001% * 0.2903% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 24.18 +/- 0.39 0.000% * 0.3317% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 23.26 +/- 0.32 0.000% * 0.2299% (0.45 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 25.12 +/- 0.38 0.000% * 0.2299% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 25.60 +/- 0.47 0.000% * 0.2108% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 17.55 +/- 0.26 0.003% * 0.0218% (0.04 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 14.33 +/- 0.62 0.009% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 28.80 +/- 0.42 0.000% * 0.3723% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 20.02 +/- 0.29 0.001% * 0.0325% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 18.58 +/- 0.29 0.002% * 0.0138% (0.03 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 21.38 +/- 1.32 0.001% * 0.0177% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 23.31 +/- 0.28 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 23.74 +/- 0.28 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 27.14 +/- 3.07 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 28.73 +/- 0.16 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 4.81, residual support = 23.5: HB3 GLU- 29 - HN GLN 30 3.55 +/- 0.22 82.217% * 42.3760% (0.90 4.58 23.54) = 78.206% kept HG3 GLU- 29 - HN GLN 30 4.72 +/- 0.46 17.034% * 56.9978% (0.98 5.63 23.54) = 21.793% kept QB GLU- 36 - HN GLN 30 9.55 +/- 0.27 0.211% * 0.1252% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 12.89 +/- 0.39 0.035% * 0.1086% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 8.78 +/- 0.84 0.415% * 0.0082% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.08 +/- 0.23 0.013% * 0.1252% (0.61 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 20.24 +/- 1.26 0.002% * 0.2046% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 11.83 +/- 0.34 0.058% * 0.0082% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 16.73 +/- 0.52 0.007% * 0.0122% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 17.77 +/- 0.72 0.005% * 0.0133% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 21.21 +/- 0.37 0.002% * 0.0134% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 20.93 +/- 0.51 0.002% * 0.0071% (0.03 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.76, residual support = 89.2: O HB2 GLU- 29 - HN GLU- 29 2.20 +/- 0.05 99.996% * 98.0501% (0.76 5.76 89.23) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.26 +/- 0.68 0.001% * 0.3863% (0.87 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 16.16 +/- 0.92 0.001% * 0.3566% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.35 +/- 0.42 0.001% * 0.1519% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.83 +/- 0.66 0.000% * 0.4414% (0.99 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 17.10 +/- 1.85 0.001% * 0.0603% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 24.93 +/- 1.46 0.000% * 0.3863% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 25.78 +/- 0.45 0.000% * 0.1671% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.924, support = 6.32, residual support = 89.2: HG3 GLU- 29 - HN GLU- 29 2.73 +/- 0.16 79.628% * 61.6818% (0.97 6.39 89.23) = 87.068% kept O HB3 GLU- 29 - HN GLU- 29 3.47 +/- 0.04 19.284% * 37.8265% (0.65 5.84 89.23) = 12.931% kept HB2 GLU- 25 - HN GLU- 29 5.72 +/- 0.41 1.052% * 0.0271% (0.14 0.02 0.15) = 0.001% QB GLU- 36 - HN GLU- 29 10.53 +/- 0.29 0.025% * 0.0683% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.38 +/- 0.43 0.009% * 0.0556% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.04 +/- 0.22 0.001% * 0.1736% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 20.13 +/- 1.33 0.001% * 0.1671% (0.84 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.887, support = 3.77, residual support = 160.7: HB2 GLN 30 - HE21 GLN 30 3.67 +/- 0.47 57.872% * 45.8835% (0.80 3.90 160.66) = 54.805% kept O HG3 GLN 30 - HE21 GLN 30 3.87 +/- 0.36 41.745% * 52.4538% (0.99 3.60 160.66) = 45.194% kept QB GLU- 15 - HE21 GLN 30 10.98 +/- 0.77 0.105% * 0.1430% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 10.04 +/- 0.73 0.163% * 0.0907% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 11.84 +/- 1.23 0.083% * 0.1430% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 15.74 +/- 1.35 0.010% * 0.2548% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 16.90 +/- 0.76 0.007% * 0.2548% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 16.26 +/- 0.94 0.010% * 0.0654% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 22.29 +/- 0.81 0.001% * 0.2352% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 21.46 +/- 0.56 0.002% * 0.1663% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 23.54 +/- 0.75 0.001% * 0.1663% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 24.62 +/- 1.08 0.001% * 0.1430% (0.49 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.72, 7.18, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.218, support = 0.778, residual support = 1.55: QG2 ILE 19 - HE21 GLN 30 3.57 +/- 0.80 92.051% * 24.4573% (0.18 0.75 1.55) = 81.626% kept QD1 ILE 19 - HE21 GLN 30 5.61 +/- 0.90 7.264% * 69.5199% (0.41 0.91 1.55) = 18.311% kept QD1 LEU 98 - HE21 GLN 30 9.73 +/- 0.55 0.465% * 3.3398% (0.90 0.02 0.02) = 0.056% QD2 LEU 104 - HE21 GLN 30 13.99 +/- 0.70 0.050% * 2.1084% (0.57 0.02 0.02) = 0.004% QG2 THR 46 - HE21 GLN 30 10.73 +/- 0.90 0.171% * 0.5746% (0.15 0.02 0.02) = 0.004% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.225, support = 0.774, residual support = 1.55: QG2 ILE 19 - HE22 GLN 30 4.08 +/- 0.33 89.941% * 25.3075% (0.18 0.75 1.55) = 78.635% kept QD1 ILE 19 - HE22 GLN 30 6.12 +/- 0.56 8.995% * 68.4603% (0.41 0.86 1.55) = 21.275% kept QD1 LEU 98 - HE22 GLN 30 9.50 +/- 0.53 0.648% * 3.4559% (0.90 0.02 0.02) = 0.077% QG2 THR 46 - HE22 GLN 30 10.80 +/- 0.85 0.344% * 0.5946% (0.15 0.02 0.02) = 0.007% QD2 LEU 104 - HE22 GLN 30 13.91 +/- 0.70 0.072% * 2.1817% (0.57 0.02 0.02) = 0.005% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 45.4: O HA LEU 31 - HN GLN 32 3.62 +/- 0.01 99.995% * 99.9386% (0.97 5.91 45.44) = 100.000% kept HA THR 77 - HN GLN 32 18.74 +/- 0.45 0.005% * 0.0614% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.41, residual support = 44.3: QG GLN 32 - HN GLN 32 3.24 +/- 0.68 99.916% * 98.9049% (0.99 4.41 44.34) = 100.000% kept HB2 GLU- 100 - HN GLN 32 12.05 +/- 0.69 0.061% * 0.1007% (0.22 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 32 15.46 +/- 0.53 0.014% * 0.3623% (0.80 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 20.61 +/- 0.59 0.002% * 0.3108% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 18.23 +/- 0.42 0.005% * 0.1258% (0.28 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 25.23 +/- 0.86 0.001% * 0.1258% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 29.57 +/- 0.36 0.000% * 0.0698% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.39, residual support = 44.3: O QB GLN 32 - HN GLN 32 2.18 +/- 0.12 99.988% * 98.6141% (0.90 4.39 44.34) = 100.000% kept HB VAL 24 - HN GLN 32 11.06 +/- 0.32 0.006% * 0.4737% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 11.91 +/- 0.76 0.004% * 0.4909% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 19.69 +/- 0.48 0.000% * 0.3440% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.03 +/- 0.50 0.001% * 0.0773% (0.15 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 3.13, residual support = 5.93: HB3 GLN 30 - HN GLN 32 5.18 +/- 0.14 31.711% * 73.5665% (0.99 2.51 1.50) = 59.152% kept QB LYS+ 33 - HN GLN 32 4.54 +/- 0.28 68.066% * 23.6665% (0.20 4.04 12.35) = 40.846% kept HB3 LYS+ 38 - HN GLN 32 12.51 +/- 0.19 0.157% * 0.5313% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.94 +/- 0.66 0.026% * 0.2021% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.16 +/- 0.54 0.024% * 0.1828% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 25.20 +/- 0.56 0.002% * 0.5872% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 25.47 +/- 0.39 0.002% * 0.4527% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 27.04 +/- 0.41 0.002% * 0.5313% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 22.23 +/- 1.45 0.005% * 0.1477% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 22.97 +/- 2.76 0.005% * 0.1319% (0.22 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 45.4: HB2 LEU 31 - HN GLN 32 2.61 +/- 0.12 99.938% * 97.3654% (0.98 5.91 45.44) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 10.87 +/- 0.26 0.020% * 0.2038% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.01 +/- 0.54 0.019% * 0.2174% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 12.35 +/- 0.60 0.010% * 0.2440% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 13.86 +/- 0.43 0.005% * 0.3353% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 13.98 +/- 0.46 0.004% * 0.1768% (0.53 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 17.36 +/- 0.45 0.001% * 0.3014% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 19.66 +/- 0.71 0.001% * 0.3243% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 16.35 +/- 0.38 0.002% * 0.0934% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 24.16 +/- 0.84 0.000% * 0.2568% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 22.69 +/- 0.66 0.000% * 0.1636% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.92 +/- 0.76 0.000% * 0.3179% (0.95 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 45.4: HB3 LEU 31 - HN GLN 32 3.63 +/- 0.11 99.680% * 98.9105% (0.98 5.91 45.44) = 99.999% kept QG1 VAL 24 - HN GLN 32 9.77 +/- 0.26 0.267% * 0.1933% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HN GLN 32 13.27 +/- 0.35 0.043% * 0.1796% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 17.90 +/- 0.34 0.007% * 0.0851% (0.25 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 24.48 +/- 0.46 0.001% * 0.3294% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 29.04 +/- 1.22 0.000% * 0.2345% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 24.18 +/- 0.70 0.001% * 0.0676% (0.20 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.835, support = 4.25, residual support = 12.4: QG GLN 32 - HN LYS+ 33 4.07 +/- 0.42 99.957% * 98.6112% (0.84 4.25 12.35) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.67 +/- 0.48 0.024% * 0.2921% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 21.03 +/- 0.56 0.006% * 0.5125% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 19.28 +/- 0.35 0.010% * 0.2921% (0.53 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 25.08 +/- 0.86 0.002% * 0.2921% (0.53 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 12.4: QB GLN 32 - HN LYS+ 33 2.88 +/- 0.07 99.943% * 98.4602% (1.00 4.18 12.35) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 11.19 +/- 0.76 0.031% * 0.3776% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.20 +/- 0.33 0.011% * 0.4674% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.72 +/- 1.77 0.012% * 0.0728% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 17.49 +/- 0.50 0.002% * 0.4353% (0.92 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 26.59 +/- 0.31 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 27.08 +/- 0.40 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 5.79, residual support = 154.4: O QB LYS+ 33 - HN LYS+ 33 2.19 +/- 0.27 99.249% * 96.9625% (0.97 5.79 154.39) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.20 +/- 0.12 0.740% * 0.1303% (0.38 0.02 0.84) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.93 +/- 0.23 0.009% * 0.1965% (0.57 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.71 +/- 0.32 0.001% * 0.2900% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 17.69 +/- 0.61 0.000% * 0.3464% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.27 +/- 0.20 0.000% * 0.3113% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 18.97 +/- 0.52 0.000% * 0.3471% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.87 +/- 0.45 0.000% * 0.2780% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 23.95 +/- 1.38 0.000% * 0.3441% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.71 +/- 0.35 0.000% * 0.2521% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 31.26 +/- 0.48 0.000% * 0.3011% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 26.30 +/- 0.51 0.000% * 0.0866% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 26.37 +/- 0.42 0.000% * 0.0470% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 27.50 +/- 0.68 0.000% * 0.0536% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 29.00 +/- 0.30 0.000% * 0.0536% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.32, residual support = 154.4: HG2 LYS+ 33 - HN LYS+ 33 3.70 +/- 0.22 99.989% * 98.5789% (0.61 4.32 154.39) = 100.000% kept QG LYS+ 81 - HN LYS+ 33 18.83 +/- 0.46 0.006% * 0.6947% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 33 19.50 +/- 1.07 0.005% * 0.7263% (0.97 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.361, support = 5.22, residual support = 148.4: HG3 LYS+ 33 - HN LYS+ 33 3.59 +/- 1.05 77.445% * 81.4368% (0.38 5.44 154.39) = 96.088% kept HB2 LEU 31 - HN LYS+ 33 4.89 +/- 0.09 21.934% * 11.6912% (0.25 1.17 0.02) = 3.907% HB3 LEU 73 - HN LYS+ 33 9.77 +/- 0.41 0.335% * 0.4200% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 11.46 +/- 0.58 0.135% * 0.6924% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 13.13 +/- 0.38 0.056% * 0.3579% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 15.42 +/- 0.44 0.022% * 0.7551% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 16.16 +/- 1.47 0.020% * 0.4519% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.51 +/- 0.35 0.021% * 0.2996% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 17.37 +/- 0.45 0.010% * 0.4841% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.78 +/- 0.78 0.007% * 0.6100% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 18.84 +/- 0.73 0.007% * 0.3885% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 23.18 +/- 0.62 0.002% * 0.7703% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 22.89 +/- 0.82 0.002% * 0.6100% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 21.31 +/- 0.71 0.003% * 0.3579% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 30.63 +/- 0.35 0.000% * 0.5164% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.62 +/- 0.67 0.001% * 0.1580% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.636, support = 0.0197, residual support = 0.0197: QD2 LEU 31 - HN LYS+ 33 5.01 +/- 0.16 98.860% * 25.0349% (0.65 0.02 0.02) = 98.274% kept QG2 VAL 83 - HN LYS+ 33 10.83 +/- 0.45 1.004% * 38.3570% (0.99 0.02 0.02) = 1.530% QD1 ILE 89 - HN LYS+ 33 15.09 +/- 0.30 0.135% * 36.6081% (0.95 0.02 0.02) = 0.196% Distance limit 4.88 A violated in 7 structures by 0.13 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.703, support = 1.68, residual support = 3.45: HA LYS+ 33 - HN ASN 35 3.98 +/- 0.04 30.284% * 67.9043% (0.98 1.65 0.72) = 54.122% kept HA GLN 32 - HN ASN 35 3.51 +/- 0.04 64.238% * 27.1185% (0.38 1.72 6.67) = 45.848% kept HB2 SER 37 - HN ASN 35 5.71 +/- 0.75 4.863% * 0.1298% (0.15 0.02 0.02) = 0.017% HA GLU- 29 - HN ASN 35 7.91 +/- 0.22 0.497% * 0.8393% (1.00 0.02 0.02) = 0.011% HA VAL 70 - HN ASN 35 10.35 +/- 0.37 0.100% * 0.6428% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.65 +/- 0.51 0.012% * 0.8337% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.44 +/- 1.04 0.002% * 0.8117% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 20.99 +/- 0.38 0.001% * 0.3458% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 25.95 +/- 0.33 0.000% * 0.6428% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 26.40 +/- 0.57 0.000% * 0.5441% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.38 +/- 0.59 0.000% * 0.1873% (0.22 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.948, support = 0.0197, residual support = 45.5: HA GLU- 36 - HN ASN 35 5.17 +/- 0.06 92.184% * 25.2403% (0.97 0.02 46.30) = 98.265% kept HA ASN 28 - HN ASN 35 7.83 +/- 0.19 7.770% * 5.1758% (0.20 0.02 0.02) = 1.698% HA LYS+ 81 - HN ASN 35 20.64 +/- 0.40 0.023% * 26.0958% (1.00 0.02 0.02) = 0.025% HA ALA 124 - HN ASN 35 24.78 +/- 0.80 0.008% * 20.9424% (0.80 0.02 0.02) = 0.007% HA LEU 115 - HN ASN 35 22.61 +/- 0.27 0.013% * 4.5804% (0.18 0.02 0.02) = 0.003% HA ARG+ 54 - HN ASN 35 30.20 +/- 0.39 0.002% * 17.9653% (0.69 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 5.62, residual support = 54.3: O HB2 ASN 35 - HN ASN 35 2.70 +/- 0.66 97.727% * 94.9726% (0.31 5.62 54.29) = 99.973% kept QE LYS+ 33 - HN ASN 35 6.00 +/- 0.70 2.177% * 1.0932% (1.00 0.02 0.72) = 0.026% HB2 ASN 28 - HN ASN 35 9.98 +/- 0.29 0.075% * 1.0574% (0.97 0.02 0.02) = 0.001% HB2 ASP- 86 - HN ASN 35 15.75 +/- 0.58 0.005% * 0.7088% (0.65 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 13.79 +/- 1.07 0.013% * 0.1919% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.87 +/- 0.70 0.001% * 0.9504% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.14 +/- 0.43 0.000% * 0.7526% (0.69 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.47 +/- 0.41 0.001% * 0.2732% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.03 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.28, residual support = 18.4: QB ALA 34 - HN ASN 35 2.92 +/- 0.04 98.664% * 97.9784% (0.92 3.28 18.43) = 99.996% kept HG3 LYS+ 38 - HN ASN 35 7.24 +/- 0.53 0.483% * 0.3662% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 7.04 +/- 0.77 0.841% * 0.1996% (0.31 0.02 0.02) = 0.002% QG2 THR 23 - HN ASN 35 14.37 +/- 1.00 0.008% * 0.6339% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.52 +/- 0.29 0.001% * 0.4943% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.33 +/- 0.39 0.002% * 0.1280% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 21.82 +/- 0.56 0.001% * 0.1996% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.27, residual support = 89.1: O HB2 ASN 28 - HD21 ASN 28 2.50 +/- 0.44 99.796% * 97.6481% (0.97 3.27 89.13) = 99.999% kept HB2 ASP- 86 - HD21 ASN 28 10.29 +/- 0.96 0.165% * 0.5711% (0.92 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 11.32 +/- 0.77 0.024% * 0.3752% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - HD21 ASN 28 12.34 +/- 1.78 0.013% * 0.5548% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 28 17.92 +/- 0.75 0.002% * 0.2322% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 25.61 +/- 0.76 0.000% * 0.6186% (1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 1 structures by 0.01 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.23, residual support = 89.1: O HB3 ASN 28 - HD21 ASN 28 2.74 +/- 0.34 99.874% * 98.5727% (0.90 3.23 89.13) = 99.999% kept HG2 GLN 30 - HD21 ASN 28 8.99 +/- 0.40 0.125% * 0.6784% (1.00 0.02 6.62) = 0.001% QE LYS+ 121 - HD21 ASN 28 23.87 +/- 0.94 0.000% * 0.4937% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 27.72 +/- 1.26 0.000% * 0.2552% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.06, residual support = 13.2: QG2 VAL 24 - HD21 ASN 28 2.86 +/- 0.37 99.998% * 97.2069% (0.76 2.06 13.16) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 19.39 +/- 1.06 0.001% * 0.3074% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 24.80 +/- 1.13 0.000% * 1.1057% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 19.95 +/- 0.89 0.001% * 0.1902% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 31.65 +/- 1.10 0.000% * 1.1898% (0.97 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.04, residual support = 44.2: O HA TRP 27 - HN ASN 28 3.64 +/- 0.01 99.993% * 99.1154% (1.00 5.04 44.24) = 100.000% kept HA ALA 91 - HN ASN 28 20.03 +/- 0.91 0.004% * 0.3629% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.56 +/- 0.53 0.002% * 0.3148% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 26.06 +/- 0.46 0.001% * 0.2069% (0.53 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.09, residual support = 13.2: HA VAL 24 - HN ASN 28 3.67 +/- 0.20 99.975% * 99.3961% (0.92 5.09 13.16) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.40 +/- 0.29 0.019% * 0.1738% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.93 +/- 0.38 0.004% * 0.1738% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 22.80 +/- 0.68 0.002% * 0.2564% (0.61 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.29, residual support = 44.2: HB2 TRP 27 - HN ASN 28 2.63 +/- 0.13 99.995% * 99.2341% (0.80 5.29 44.24) = 100.000% kept HA THR 77 - HN ASN 28 14.17 +/- 0.47 0.004% * 0.3910% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 22.04 +/- 0.53 0.000% * 0.3748% (0.80 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.03, residual support = 89.1: O HB2 ASN 28 - HN ASN 28 2.42 +/- 0.33 99.922% * 98.7100% (0.97 6.03 89.13) = 100.000% kept QE LYS+ 33 - HN ASN 28 10.44 +/- 1.52 0.032% * 0.3043% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.40 +/- 0.43 0.024% * 0.3132% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.82 +/- 0.87 0.020% * 0.2058% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 15.89 +/- 0.49 0.002% * 0.1274% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 22.24 +/- 0.86 0.000% * 0.3393% (1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 6.07, residual support = 89.1: O HB3 ASN 28 - HN ASN 28 3.28 +/- 0.52 93.477% * 99.2352% (0.90 6.07 89.13) = 99.974% kept HG2 GLN 30 - HN ASN 28 5.47 +/- 0.44 6.521% * 0.3635% (1.00 0.02 6.62) = 0.026% QE LYS+ 121 - HN ASN 28 21.91 +/- 1.13 0.001% * 0.2646% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 24.66 +/- 1.14 0.001% * 0.1367% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 2.77, residual support = 21.8: HG3 GLU- 29 - HN ASN 28 4.94 +/- 0.12 71.097% * 44.9380% (0.20 3.63 29.84) = 68.293% kept HB2 GLU- 25 - HN ASN 28 5.76 +/- 0.11 28.517% * 52.0086% (0.90 0.93 4.49) = 31.702% kept HB2 MET 96 - HN ASN 28 12.77 +/- 0.56 0.250% * 0.3859% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 16.08 +/- 1.49 0.069% * 1.0012% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.64 +/- 0.49 0.035% * 0.9079% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 17.84 +/- 0.28 0.032% * 0.7584% (0.61 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.458, support = 2.87, residual support = 13.2: QG2 VAL 24 - HN ASN 28 3.35 +/- 0.16 92.109% * 55.1939% (0.45 2.95 13.16) = 93.697% kept QG1 VAL 24 - HN ASN 28 5.06 +/- 0.19 7.885% * 43.3708% (0.61 1.71 13.16) = 6.303% kept QG1 VAL 107 - HN ASN 28 17.69 +/- 0.48 0.004% * 0.7710% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 21.48 +/- 1.04 0.001% * 0.2578% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 28.09 +/- 1.32 0.000% * 0.4066% (0.49 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1129 (0.61, 8.80, 115.33 ppm): 7 chemical-shift based assignments, quality = 0.795, support = 1.66, residual support = 0.792: QG1 VAL 83 - HN ASN 28 5.09 +/- 0.40 49.585% * 51.2628% (1.00 1.39 0.90) = 65.973% kept QD2 LEU 80 - HN ASN 28 5.63 +/- 0.54 29.543% * 37.4418% (0.45 2.26 0.68) = 28.709% kept QD1 LEU 73 - HN ASN 28 5.91 +/- 0.36 20.572% * 9.9539% (0.15 1.75 0.02) = 5.315% kept QG2 ILE 89 - HN ASN 28 12.68 +/- 0.38 0.197% * 0.4176% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 15.79 +/- 0.60 0.054% * 0.5067% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 16.59 +/- 0.49 0.039% * 0.1138% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 21.08 +/- 0.54 0.009% * 0.3033% (0.41 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 24.7: HA VAL 24 - HN TRP 27 3.12 +/- 0.09 99.985% * 99.0469% (0.99 3.11 24.66) = 100.000% kept HA LYS+ 38 - HN TRP 27 16.94 +/- 0.29 0.004% * 0.4670% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.98 +/- 0.77 0.006% * 0.0788% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 18.41 +/- 0.35 0.002% * 0.1126% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 22.43 +/- 0.59 0.001% * 0.1985% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.78 +/- 0.57 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 25.99 +/- 0.64 0.000% * 0.0577% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 27.44 +/- 0.84 0.000% * 0.0245% (0.04 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.27, residual support = 97.2: O HB2 TRP 27 - HN TRP 27 2.22 +/- 0.11 99.622% * 99.3055% (0.99 5.27 97.23) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.36 +/- 0.95 0.149% * 0.0465% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.56 +/- 1.19 0.225% * 0.0247% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.84 +/- 0.40 0.003% * 0.2000% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.86 +/- 0.44 0.000% * 0.3767% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 16.33 +/- 0.72 0.001% * 0.0465% (0.12 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.57, residual support = 97.2: O HB3 TRP 27 - HN TRP 27 2.76 +/- 0.17 99.949% * 98.7760% (0.99 5.57 97.23) = 100.000% kept QE LYS+ 106 - HN ALA 91 12.18 +/- 2.10 0.030% * 0.0268% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 17.89 +/- 0.48 0.001% * 0.3505% (0.98 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 17.24 +/- 0.55 0.002% * 0.1881% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 18.48 +/- 1.44 0.001% * 0.2169% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 17.48 +/- 0.29 0.002% * 0.1470% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.60 +/- 0.68 0.003% * 0.0438% (0.12 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 16.10 +/- 0.77 0.003% * 0.0433% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.44 +/- 0.57 0.001% * 0.0994% (0.28 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 15.01 +/- 0.86 0.004% * 0.0182% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.65 +/- 0.78 0.001% * 0.0484% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 21.29 +/- 0.80 0.001% * 0.0232% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 19.27 +/- 1.54 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 27.38 +/- 0.73 0.000% * 0.0123% (0.03 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1133 (2.60, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 0.749, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.93 +/- 0.23 99.809% * 96.3518% (0.53 0.75 1.50) = 99.998% kept HG2 MET 96 - HN TRP 27 14.33 +/- 1.04 0.049% * 2.9642% (0.61 0.02 0.02) = 0.002% HG2 MET 96 - HN ALA 91 12.27 +/- 0.68 0.125% * 0.3663% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.78 +/- 0.79 0.018% * 0.3177% (0.07 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 20.1: QG2 THR 26 - HN TRP 27 3.47 +/- 0.16 99.691% * 97.5860% (0.98 4.44 20.07) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 11.03 +/- 0.51 0.103% * 0.3588% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.33 +/- 0.35 0.032% * 0.0785% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 11.95 +/- 1.35 0.093% * 0.0110% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 21.74 +/- 0.96 0.002% * 0.4470% (1.00 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 18.41 +/- 0.90 0.005% * 0.1246% (0.28 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.61 +/- 0.74 0.006% * 0.0887% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.81 +/- 0.61 0.012% * 0.0443% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 16.89 +/- 0.61 0.008% * 0.0543% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 23.01 +/- 0.80 0.001% * 0.3424% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 24.51 +/- 1.31 0.001% * 0.4470% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.22 +/- 0.75 0.036% * 0.0097% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 21.41 +/- 1.59 0.002% * 0.0552% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 25.06 +/- 0.68 0.001% * 0.1246% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 24.72 +/- 0.77 0.001% * 0.0887% (0.20 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 23.86 +/- 1.07 0.001% * 0.0423% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 24.98 +/- 0.78 0.001% * 0.0552% (0.12 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 20.55 +/- 0.62 0.002% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 21.47 +/- 1.17 0.002% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 22.27 +/- 0.70 0.001% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1136 (0.58, 7.73, 123.24 ppm): 16 chemical-shift based assignments, quality = 0.807, support = 2.22, residual support = 7.38: QD2 LEU 80 - HN TRP 27 4.21 +/- 0.32 67.851% * 49.5381% (0.76 2.32 5.59) = 81.731% kept QD1 LEU 73 - HN TRP 27 5.54 +/- 0.39 15.519% * 48.3211% (1.00 1.74 15.42) = 18.235% kept QG1 VAL 83 - HN TRP 27 5.52 +/- 0.46 14.952% * 0.0861% (0.15 0.02 4.83) = 0.031% QG2 VAL 41 - HN TRP 27 8.47 +/- 0.38 1.081% * 0.0755% (0.14 0.02 0.02) = 0.002% QD1 LEU 63 - HN TRP 27 16.03 +/- 0.50 0.023% * 0.5568% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.65 +/- 0.63 0.160% * 0.0527% (0.09 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 16.59 +/- 0.61 0.019% * 0.2936% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 17.51 +/- 0.70 0.014% * 0.3385% (0.61 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.25 +/- 0.59 0.047% * 0.0688% (0.12 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 14.29 +/- 0.67 0.046% * 0.0688% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 20.39 +/- 0.49 0.005% * 0.4468% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 14.72 +/- 0.77 0.039% * 0.0552% (0.10 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 11.48 +/- 0.50 0.173% * 0.0106% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 16.50 +/- 0.78 0.019% * 0.0418% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 14.42 +/- 0.42 0.043% * 0.0093% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.60 +/- 0.60 0.009% * 0.0363% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 1 structures by 0.01 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.926, support = 0.0196, residual support = 1.59: QG2 VAL 75 - HN TRP 27 6.07 +/- 0.42 92.745% * 43.3149% (0.95 0.02 1.62) = 97.899% kept QG2 VAL 42 - HN TRP 27 12.82 +/- 0.89 1.171% * 45.6877% (1.00 0.02 0.02) = 1.303% QG2 VAL 75 - HN ALA 91 9.94 +/- 0.57 5.597% * 5.3521% (0.12 0.02 0.02) = 0.730% QG2 VAL 42 - HN ALA 91 14.79 +/- 0.65 0.488% * 5.6453% (0.12 0.02 0.02) = 0.067% Distance limit 4.75 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 1.02, residual support = 6.19: QG1 VAL 83 - HE1 TRP 27 3.67 +/- 0.49 87.820% * 19.4516% (0.41 1.04 4.83) = 78.357% kept QD1 LEU 73 - HE1 TRP 27 5.82 +/- 0.21 6.480% * 41.0299% (0.87 1.04 15.42) = 12.196% kept QD2 LEU 80 - HE1 TRP 27 6.52 +/- 0.88 5.598% * 36.7746% (0.99 0.81 5.59) = 9.443% kept QD1 LEU 104 - HE1 TRP 27 13.19 +/- 0.50 0.051% * 0.7906% (0.87 0.02 0.02) = 0.002% QD1 LEU 63 - HE1 TRP 27 14.53 +/- 0.42 0.028% * 0.7906% (0.87 0.02 0.02) = 0.001% QD2 LEU 115 - HE1 TRP 27 18.63 +/- 0.40 0.006% * 0.9094% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 15.98 +/- 0.63 0.016% * 0.2534% (0.28 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.373, support = 1.64, residual support = 13.8: QD2 LEU 31 - HE1 TRP 27 3.89 +/- 0.15 90.990% * 48.7565% (0.31 1.76 14.37) = 90.574% kept QG2 VAL 43 - HE1 TRP 27 5.84 +/- 0.43 9.010% * 51.2435% (0.99 0.57 8.36) = 9.426% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.25, residual support = 27.4: HB2 GLU- 25 - HN THR 26 2.67 +/- 0.17 96.907% * 98.8915% (0.90 5.25 27.40) = 99.997% kept HG3 GLU- 29 - HN THR 26 4.86 +/- 0.28 3.085% * 0.0831% (0.20 0.02 2.20) = 0.003% QG GLN 17 - HN THR 26 15.45 +/- 1.60 0.004% * 0.3362% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.43 +/- 0.43 0.003% * 0.1296% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.36 +/- 0.47 0.001% * 0.3049% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.15 +/- 0.24 0.000% * 0.2547% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.25, residual support = 27.4: HB3 GLU- 25 - HN THR 26 3.19 +/- 0.21 99.036% * 95.4944% (0.57 5.25 27.40) = 99.995% kept HG3 GLN 30 - HN THR 26 7.54 +/- 0.59 0.628% * 0.5365% (0.84 0.02 5.24) = 0.004% HB2 GLN 30 - HN THR 26 8.87 +/- 0.39 0.230% * 0.3379% (0.53 0.02 5.24) = 0.001% HB ILE 19 - HN THR 26 10.38 +/- 0.35 0.090% * 0.1271% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 15.88 +/- 0.56 0.007% * 0.4908% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.11 +/- 0.51 0.004% * 0.4908% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 19.93 +/- 1.11 0.002% * 0.3896% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.30 +/- 0.72 0.001% * 0.6409% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 28.44 +/- 0.56 0.000% * 0.5365% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 24.16 +/- 0.53 0.001% * 0.1602% (0.25 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 25.60 +/- 0.56 0.000% * 0.1982% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 28.81 +/- 0.40 0.000% * 0.3379% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.98 +/- 0.48 0.000% * 0.0991% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 28.39 +/- 0.51 0.000% * 0.1602% (0.25 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 27.5: QG2 THR 26 - HN THR 26 3.63 +/- 0.03 99.926% * 98.0842% (0.95 4.46 27.46) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.40 +/- 0.45 0.065% * 0.4610% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.84 +/- 0.72 0.004% * 0.2085% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 23.13 +/- 1.06 0.002% * 0.4172% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 26.97 +/- 1.33 0.001% * 0.3885% (0.84 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.63 +/- 0.78 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 26.87 +/- 0.35 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.20 +/- 1.00 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.32, 8.12, 116.43 ppm): 10 chemical-shift based assignments, quality = 0.568, support = 0.0187, residual support = 0.0187: HB2 LEU 31 - HN THR 26 9.11 +/- 0.20 41.723% * 11.0578% (0.69 0.02 0.02) = 48.061% kept HB3 LEU 80 - HN THR 26 8.81 +/- 0.63 51.253% * 8.4695% (0.53 0.02 0.02) = 45.220% kept QG2 THR 77 - HN THR 26 13.59 +/- 0.40 3.725% * 7.8357% (0.49 0.02 0.02) = 3.041% QB ALA 88 - HN THR 26 16.71 +/- 0.25 1.100% * 13.9639% (0.87 0.02 0.02) = 1.600% HG2 LYS+ 38 - HN THR 26 19.87 +/- 0.24 0.392% * 16.0623% (1.00 0.02 0.02) = 0.655% HG2 LYS+ 99 - HN THR 26 20.11 +/- 0.63 0.373% * 15.5357% (0.97 0.02 0.02) = 0.603% HB3 ASP- 44 - HN THR 26 16.81 +/- 0.38 1.063% * 4.9686% (0.31 0.02 0.02) = 0.550% HB2 LEU 63 - HN THR 26 21.13 +/- 0.63 0.274% * 6.6181% (0.41 0.02 0.02) = 0.189% HG2 LYS+ 111 - HN THR 26 27.93 +/- 0.65 0.050% * 12.3026% (0.76 0.02 0.02) = 0.065% QB ALA 124 - HN THR 26 28.20 +/- 0.81 0.048% * 3.1858% (0.20 0.02 0.02) = 0.016% Distance limit 4.85 A violated in 20 structures by 3.09 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.64, residual support = 35.9: O HA VAL 24 - HN GLU- 25 3.57 +/- 0.01 99.994% * 99.4545% (0.92 5.64 35.86) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.08 +/- 0.31 0.003% * 0.1570% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.98 +/- 0.33 0.002% * 0.1570% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 26.41 +/- 0.60 0.001% * 0.2316% (0.61 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 5.93, residual support = 125.3: O HB2 GLU- 25 - HN GLU- 25 2.62 +/- 0.47 99.117% * 98.5350% (0.61 5.93 125.31) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.32 +/- 0.42 0.744% * 0.2455% (0.45 0.02 0.15) = 0.002% HB3 GLU- 29 - HN GLU- 25 8.40 +/- 0.21 0.135% * 0.0845% (0.15 0.02 0.15) = 0.000% QG GLN 17 - HN GLU- 25 17.80 +/- 1.55 0.002% * 0.2665% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 17.29 +/- 1.67 0.002% * 0.1522% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.51 +/- 0.29 0.000% * 0.4911% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.38 +/- 0.48 0.000% * 0.2251% (0.41 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.93, residual support = 125.3: O HB3 GLU- 25 - HN GLU- 25 2.66 +/- 0.67 99.829% * 95.9910% (0.57 5.93 125.31) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.97 +/- 0.68 0.105% * 0.4773% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.98 +/- 0.32 0.044% * 0.3007% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 12.83 +/- 0.33 0.017% * 0.1131% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.25 +/- 0.61 0.002% * 0.4367% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.67 +/- 0.47 0.001% * 0.4367% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 20.74 +/- 1.05 0.001% * 0.3466% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.78 +/- 0.65 0.000% * 0.5702% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 28.76 +/- 0.66 0.000% * 0.4773% (0.84 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 25.46 +/- 0.63 0.000% * 0.1764% (0.31 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.57 +/- 0.54 0.000% * 0.1425% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 30.12 +/- 0.42 0.000% * 0.3007% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 29.20 +/- 0.55 0.000% * 0.1425% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.37 +/- 0.55 0.000% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.37, residual support = 6.1: QG2 THR 23 - HN GLU- 25 3.79 +/- 0.51 99.800% * 98.6586% (0.73 3.37 6.10) = 99.999% kept QG2 THR 77 - HN GLU- 25 13.45 +/- 0.41 0.063% * 0.5850% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HN GLU- 25 12.28 +/- 0.18 0.105% * 0.3023% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.89 +/- 0.30 0.022% * 0.2748% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.59 +/- 0.29 0.009% * 0.1793% (0.22 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.81, residual support = 35.9: QG2 VAL 24 - HN GLU- 25 3.62 +/- 0.06 99.995% * 99.2768% (0.97 4.81 35.86) = 100.000% kept QG1 VAL 107 - HN GLU- 25 20.10 +/- 0.44 0.003% * 0.1605% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HN GLU- 25 24.46 +/- 0.95 0.001% * 0.3710% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 30.43 +/- 0.74 0.000% * 0.1917% (0.45 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.35, residual support = 125.3: HG2 GLU- 25 - HN GLU- 25 3.77 +/- 0.36 99.944% * 99.4391% (0.97 5.35 125.31) = 100.000% kept HB3 TRP 87 - HN GLU- 25 13.62 +/- 0.39 0.051% * 0.1189% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.42 +/- 0.53 0.004% * 0.1875% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 30.88 +/- 0.79 0.000% * 0.1584% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 32.23 +/- 0.50 0.000% * 0.0961% (0.25 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.4: O HA VAL 24 - HN VAL 24 2.80 +/- 0.03 99.999% * 99.2393% (0.92 4.04 63.42) = 100.000% kept HA LYS+ 38 - HN VAL 24 20.95 +/- 0.32 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 24 21.23 +/- 0.37 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 26.56 +/- 0.60 0.000% * 0.3229% (0.61 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.37, residual support = 63.4: O HB VAL 24 - HN VAL 24 2.54 +/- 0.12 99.464% * 98.7032% (0.95 4.37 63.42) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.24 +/- 0.61 0.524% * 0.0736% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.60 +/- 0.41 0.012% * 0.4279% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 21.85 +/- 0.67 0.000% * 0.4676% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 26.20 +/- 0.54 0.000% * 0.3277% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.76, residual support = 17.1: QG2 THR 23 - HN VAL 24 3.88 +/- 0.31 99.698% * 99.0451% (0.73 4.76 17.14) = 99.999% kept QG2 THR 77 - HN VAL 24 11.51 +/- 0.44 0.162% * 0.4164% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 12.88 +/- 0.20 0.082% * 0.2152% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.38 +/- 0.28 0.043% * 0.1956% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 17.11 +/- 0.35 0.015% * 0.1277% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.79, residual support = 63.4: QG1 VAL 24 - HN VAL 24 1.95 +/- 0.09 97.776% * 98.6013% (0.90 3.79 63.42) = 99.997% kept QG2 VAL 24 - HN VAL 24 3.69 +/- 0.01 2.222% * 0.1148% (0.20 0.02 63.42) = 0.003% HB3 LEU 31 - HN VAL 24 11.95 +/- 0.19 0.002% * 0.1292% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 18.95 +/- 0.47 0.000% * 0.5752% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 28.55 +/- 1.22 0.000% * 0.4647% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 26.80 +/- 0.59 0.000% * 0.1148% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 3.12, residual support = 10.0: QD2 LEU 80 - HN VAL 24 2.70 +/- 0.40 93.571% * 96.5845% (0.76 3.12 10.01) = 99.990% kept QG1 VAL 83 - HN VAL 24 4.43 +/- 0.31 6.305% * 0.1249% (0.15 0.02 2.32) = 0.009% QD1 LEU 73 - HN VAL 24 8.84 +/- 0.35 0.100% * 0.8078% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.46 +/- 0.34 0.021% * 0.1096% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 18.29 +/- 0.46 0.001% * 0.8078% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 19.44 +/- 0.57 0.001% * 0.4260% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 20.05 +/- 0.59 0.001% * 0.4911% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 22.06 +/- 0.48 0.000% * 0.6483% (0.80 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.06, residual support = 23.0: HB2 HIS 22 - HN THR 23 4.55 +/- 0.04 99.975% * 99.6146% (0.99 5.06 22.97) = 100.000% kept HA LEU 63 - HN THR 23 21.57 +/- 0.34 0.009% * 0.3316% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 20.12 +/- 1.89 0.016% * 0.0537% (0.14 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.68, residual support = 23.0: HB3 HIS 22 - HN THR 23 4.07 +/- 0.18 99.985% * 99.7199% (0.76 5.68 22.97) = 100.000% kept HB2 PHE 95 - HN THR 23 18.27 +/- 0.48 0.013% * 0.0910% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 25.09 +/- 0.97 0.002% * 0.1891% (0.41 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.94, residual support = 4.15: HB3 CYS 21 - HN THR 23 3.55 +/- 0.69 100.000% *100.0000% (1.00 1.94 4.15) = 100.000% kept Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.06, residual support = 13.8: QG2 THR 26 - HN THR 23 4.18 +/- 0.14 99.215% * 94.8285% (0.73 2.06 13.84) = 99.990% kept HB2 LYS+ 74 - HN THR 23 9.56 +/- 0.57 0.760% * 1.1986% (0.95 0.02 0.02) = 0.010% HB3 LEU 40 - HN THR 23 19.77 +/- 0.71 0.009% * 0.9201% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 21.38 +/- 1.06 0.006% * 0.8197% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 24.38 +/- 0.86 0.003% * 0.6168% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 25.72 +/- 1.27 0.002% * 0.7174% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 25.33 +/- 0.39 0.002% * 0.6168% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 23.27 +/- 0.82 0.003% * 0.2821% (0.22 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.79, residual support = 18.8: QG2 THR 23 - HN THR 23 2.89 +/- 0.57 99.869% * 97.7184% (0.41 4.79 18.76) = 99.999% kept QG2 THR 77 - HN THR 23 10.47 +/- 0.51 0.088% * 0.9584% (0.97 0.02 0.02) = 0.001% QB ALA 34 - HN THR 23 11.96 +/- 0.25 0.033% * 0.1532% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN THR 23 15.20 +/- 0.22 0.008% * 0.6424% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.81 +/- 0.26 0.001% * 0.3065% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 20.86 +/- 0.49 0.001% * 0.2211% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.253, support = 2.69, residual support = 10.2: QD2 LEU 80 - HN THR 23 2.56 +/- 0.46 80.328% * 43.7407% (0.20 3.01 10.23) = 77.868% kept QD1 LEU 80 - HN THR 23 3.38 +/- 0.35 19.457% * 51.3192% (0.45 1.56 10.23) = 22.128% kept QD1 LEU 73 - HN THR 23 7.15 +/- 0.34 0.182% * 0.7717% (0.53 0.02 0.02) = 0.003% QG2 VAL 41 - HN THR 23 10.45 +/- 0.25 0.018% * 0.9489% (0.65 0.02 0.02) = 0.000% QD2 LEU 98 - HN THR 23 11.32 +/- 0.46 0.012% * 0.6576% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.86 +/- 0.51 0.001% * 1.4636% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 16.13 +/- 0.41 0.001% * 0.7717% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 19.97 +/- 0.42 0.000% * 0.3266% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.45, residual support = 33.6: O HB3 HIS 22 - HN HIS 22 2.67 +/- 0.16 100.000% * 99.5723% (0.98 3.45 33.62) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 24.25 +/- 1.08 0.000% * 0.4277% (0.73 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.263, support = 6.4, residual support = 159.7: HG3 ARG+ 54 - HN ARG+ 54 3.79 +/- 0.31 79.549% * 94.9210% (0.26 6.41 160.04) = 99.809% kept QB ALA 57 - HN ARG+ 54 4.94 +/- 0.06 17.057% * 0.8139% (0.72 0.02 0.02) = 0.183% QB ALA 57 - HN ASP- 62 6.57 +/- 0.10 3.081% * 0.1523% (0.14 0.02 0.02) = 0.006% HD2 LYS+ 74 - HN ARG+ 54 12.50 +/- 0.34 0.066% * 0.4774% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 15.10 +/- 0.51 0.021% * 0.8527% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 10.93 +/- 0.74 0.154% * 0.0893% (0.08 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 13.84 +/- 0.53 0.036% * 0.1953% (0.17 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.69 +/- 1.35 0.006% * 0.1953% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 15.10 +/- 0.77 0.022% * 0.0554% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 24.45 +/- 0.36 0.001% * 1.0439% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 18.49 +/- 0.26 0.006% * 0.1596% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 26.17 +/- 0.93 0.001% * 1.0439% (0.93 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.44, residual support = 28.9: O HB2 CYS 21 - HN CYS 21 2.50 +/- 0.16 99.970% * 99.4073% (0.90 3.44 28.92) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.77 +/- 0.16 0.017% * 0.1128% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.74 +/- 0.70 0.011% * 0.0628% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 15.68 +/- 0.31 0.002% * 0.0356% (0.06 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.34 +/- 0.59 0.000% * 0.1988% (0.31 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 21.76 +/- 0.50 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.37, residual support = 28.9: O HB3 CYS 21 - HN CYS 21 3.50 +/- 0.21 99.953% * 98.9228% (0.53 3.37 28.92) = 100.000% kept HG2 MET 96 - HN CYS 21 14.14 +/- 0.59 0.025% * 0.6775% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 14.61 +/- 0.76 0.021% * 0.2141% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 23.06 +/- 0.55 0.001% * 0.1857% (0.17 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.84, 7.93, 121.01 ppm): 26 chemical-shift based assignments, quality = 0.297, support = 0.0186, residual support = 0.182: HG LEU 123 - HN ILE 119 6.80 +/- 0.65 62.188% * 3.5886% (0.32 0.02 0.25) = 72.013% kept QB LYS+ 66 - HN ILE 119 8.67 +/- 0.30 14.530% * 2.1815% (0.19 0.02 0.02) = 10.228% kept HB VAL 41 - HN CYS 21 12.35 +/- 0.89 1.924% * 9.1141% (0.80 0.02 0.02) = 5.659% kept HB3 ASP- 105 - HN ILE 119 8.69 +/- 0.14 14.237% * 1.1101% (0.10 0.02 0.02) = 5.100% kept QB LYS+ 33 - HN CYS 21 11.81 +/- 0.39 2.286% * 2.5341% (0.22 0.02 0.02) = 1.869% HG12 ILE 103 - HN CYS 21 16.95 +/- 0.55 0.262% * 10.5070% (0.92 0.02 0.02) = 0.887% HB3 PRO 52 - HN CYS 21 18.54 +/- 0.36 0.153% * 11.3569% (1.00 0.02 0.02) = 0.562% QB LYS+ 66 - HN CYS 21 17.14 +/- 0.23 0.242% * 6.9036% (0.61 0.02 0.02) = 0.539% HG2 PRO 93 - HN CYS 21 15.96 +/- 0.40 0.377% * 3.8825% (0.34 0.02 0.02) = 0.472% HG12 ILE 103 - HN ILE 119 16.34 +/- 0.67 0.325% * 3.3201% (0.29 0.02 0.02) = 0.348% HG2 PRO 93 - HN ILE 119 13.85 +/- 0.35 0.873% * 1.2268% (0.11 0.02 0.02) = 0.345% HB3 PRO 52 - HN ILE 119 17.24 +/- 0.48 0.236% * 3.5886% (0.32 0.02 0.02) = 0.273% HB VAL 41 - HN ILE 119 16.81 +/- 0.74 0.283% * 2.8799% (0.25 0.02 0.02) = 0.263% HB3 ASP- 105 - HN CYS 21 17.78 +/- 0.38 0.198% * 3.5131% (0.31 0.02 0.02) = 0.225% HB3 GLN 90 - HN CYS 21 16.54 +/- 1.43 0.335% * 1.9934% (0.18 0.02 0.02) = 0.216% HB ILE 103 - HN CYS 21 19.46 +/- 0.33 0.113% * 4.2718% (0.38 0.02 0.02) = 0.156% HB ILE 103 - HN ILE 119 16.30 +/- 0.31 0.327% * 1.3499% (0.12 0.02 0.02) = 0.143% HG2 ARG+ 54 - HN CYS 21 19.50 +/- 0.43 0.114% * 3.8825% (0.34 0.02 0.02) = 0.142% HG3 PRO 68 - HN ILE 119 16.74 +/- 0.77 0.293% * 1.4786% (0.13 0.02 0.02) = 0.140% HG3 PRO 68 - HN CYS 21 20.17 +/- 0.47 0.092% * 4.6793% (0.41 0.02 0.02) = 0.139% HG LEU 123 - HN CYS 21 25.39 +/- 0.76 0.023% * 11.3569% (1.00 0.02 0.02) = 0.085% QB LYS+ 102 - HN CYS 21 19.50 +/- 0.57 0.116% * 1.9934% (0.18 0.02 0.02) = 0.074% QB LYS+ 102 - HN ILE 119 16.93 +/- 0.42 0.258% * 0.6299% (0.06 0.02 0.02) = 0.052% HG2 ARG+ 54 - HN ILE 119 19.51 +/- 0.66 0.111% * 1.2268% (0.11 0.02 0.02) = 0.044% QB LYS+ 33 - HN ILE 119 22.26 +/- 0.46 0.050% * 0.8007% (0.07 0.02 0.02) = 0.013% HB3 GLN 90 - HN ILE 119 22.36 +/- 1.06 0.052% * 0.6299% (0.06 0.02 0.02) = 0.011% Distance limit 3.82 A violated in 20 structures by 2.49 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.656, support = 4.63, residual support = 82.7: QB ALA 20 - HN CYS 21 3.40 +/- 0.06 62.275% * 56.6777% (0.80 3.66 15.37) = 70.563% kept HG13 ILE 119 - HN ILE 119 3.76 +/- 0.22 35.340% * 41.6634% (0.31 6.95 243.96) = 29.435% kept HG2 LYS+ 121 - HN ILE 119 7.06 +/- 0.27 0.816% * 0.0503% (0.13 0.02 2.18) = 0.001% HD3 LYS+ 112 - HN ILE 119 7.69 +/- 0.75 0.525% * 0.0503% (0.13 0.02 0.02) = 0.001% QG2 VAL 107 - HN ILE 119 7.00 +/- 0.15 0.832% * 0.0272% (0.07 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 9.21 +/- 0.58 0.176% * 0.1195% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 13.01 +/- 0.41 0.021% * 0.3737% (0.97 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.80 +/- 0.30 0.009% * 0.0862% (0.22 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 19.49 +/- 0.42 0.002% * 0.3795% (0.98 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.93 +/- 0.30 0.002% * 0.0980% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 21.80 +/- 1.26 0.001% * 0.1592% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 24.04 +/- 0.60 0.001% * 0.1592% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 22.99 +/- 0.43 0.001% * 0.1181% (0.30 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 23.63 +/- 1.01 0.001% * 0.0378% (0.10 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.545, support = 0.0188, residual support = 0.831: QD2 LEU 73 - HN CYS 21 6.06 +/- 0.38 35.733% * 8.8809% (0.57 0.02 1.97) = 41.602% kept QG2 THR 46 - HN CYS 21 6.92 +/- 0.32 16.156% * 8.2529% (0.53 0.02 0.02) = 17.479% kept QG1 VAL 43 - HN CYS 21 7.84 +/- 0.44 7.948% * 13.6068% (0.87 0.02 0.02) = 14.177% kept QG2 VAL 18 - HN CYS 21 7.69 +/- 0.30 8.562% * 10.1476% (0.65 0.02 0.02) = 11.390% kept QD1 ILE 19 - HN CYS 21 6.62 +/- 0.24 20.492% * 3.4923% (0.22 0.02 0.02) = 9.382% kept HG LEU 31 - HN CYS 21 10.48 +/- 0.48 1.382% * 11.3906% (0.73 0.02 0.02) = 2.063% QG1 VAL 41 - HN CYS 21 11.23 +/- 0.28 0.858% * 15.3758% (0.98 0.02 0.02) = 1.730% QD1 ILE 56 - HN ILE 119 7.85 +/- 0.15 7.407% * 1.5299% (0.10 0.02 0.02) = 1.486% QG1 VAL 43 - HN ILE 119 13.07 +/- 0.37 0.348% * 4.2996% (0.27 0.02 0.02) = 0.196% QG2 VAL 18 - HN ILE 119 12.65 +/- 0.63 0.438% * 3.2065% (0.20 0.02 0.02) = 0.184% QG1 VAL 41 - HN ILE 119 14.93 +/- 0.18 0.156% * 4.8586% (0.31 0.02 0.02) = 0.099% QD1 ILE 56 - HN CYS 21 15.32 +/- 0.25 0.133% * 4.8416% (0.31 0.02 0.02) = 0.084% QD2 LEU 73 - HN ILE 119 14.65 +/- 0.93 0.196% * 2.8063% (0.18 0.02 0.02) = 0.072% QG2 THR 46 - HN ILE 119 15.85 +/- 0.67 0.114% * 2.6078% (0.17 0.02 0.02) = 0.039% QD1 ILE 19 - HN ILE 119 17.63 +/- 1.20 0.064% * 1.1035% (0.07 0.02 0.02) = 0.009% HG LEU 31 - HN ILE 119 22.61 +/- 0.79 0.013% * 3.5993% (0.23 0.02 0.02) = 0.006% Distance limit 4.73 A violated in 20 structures by 0.45 A, eliminated. Peak unassigned. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.22, support = 3.35, residual support = 8.24: QD2 LEU 115 - HN ILE 119 3.43 +/- 0.14 70.865% * 10.6159% (0.07 3.87 11.90) = 64.566% kept QD1 LEU 73 - HN CYS 21 5.66 +/- 0.43 3.750% * 67.5382% (0.53 3.29 1.97) = 21.739% kept QD1 LEU 80 - HN CYS 21 5.41 +/- 1.10 8.425% * 18.5377% (0.45 1.06 0.91) = 13.404% kept QD2 LEU 63 - HN ILE 119 5.08 +/- 0.64 8.538% * 0.2461% (0.32 0.02 0.02) = 0.180% QD1 LEU 63 - HN ILE 119 5.45 +/- 0.40 4.784% * 0.1298% (0.17 0.02 0.02) = 0.053% QD2 LEU 80 - HN CYS 21 5.86 +/- 0.44 3.241% * 0.1545% (0.20 0.02 0.91) = 0.043% QG2 VAL 41 - HN CYS 21 8.95 +/- 0.26 0.225% * 0.5050% (0.65 0.02 0.02) = 0.010% QD2 LEU 98 - HN CYS 21 10.54 +/- 0.44 0.085% * 0.3500% (0.45 0.02 0.02) = 0.003% QD1 LEU 63 - HN CYS 21 12.42 +/- 0.39 0.032% * 0.4107% (0.53 0.02 0.02) = 0.001% QD2 LEU 63 - HN CYS 21 14.12 +/- 0.46 0.015% * 0.7789% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN ILE 119 14.40 +/- 0.26 0.013% * 0.1596% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 14.69 +/- 0.33 0.012% * 0.1106% (0.14 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.29 +/- 0.31 0.006% * 0.1738% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 16.23 +/- 0.31 0.006% * 0.1298% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 19.92 +/- 1.21 0.002% * 0.1106% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.94 +/- 0.70 0.001% * 0.0488% (0.06 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 5.59, residual support = 34.3: HN THR 118 - HN ILE 119 2.42 +/- 0.03 97.579% * 95.7537% (0.28 5.59 34.32) = 99.983% kept HN GLN 116 - HN ILE 119 4.53 +/- 0.06 2.281% * 0.6479% (0.53 0.02 14.69) = 0.016% HN GLU- 114 - HN ILE 119 7.58 +/- 0.12 0.105% * 1.1649% (0.95 0.02 0.02) = 0.001% HN PHE 60 - HN ILE 119 9.49 +/- 0.23 0.027% * 0.1667% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 13.22 +/- 0.37 0.004% * 0.3681% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 16.57 +/- 0.27 0.001% * 1.1649% (0.95 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.88 +/- 0.24 0.003% * 0.0527% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.68 +/- 0.30 0.000% * 0.3681% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 22.04 +/- 0.30 0.000% * 0.2047% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.87 +/- 0.31 0.000% * 0.1082% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1173 (7.23, 7.92, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.319, support = 2.74, residual support = 19.1: QE PHE 59 - HN ILE 119 3.56 +/- 0.24 90.269% * 41.0306% (0.22 3.00 20.38) = 87.581% kept HN HIS 122 - HN ILE 119 5.24 +/- 0.08 9.380% * 55.9669% (1.00 0.91 10.10) = 12.414% kept HN PHE 59 - HN ILE 119 9.35 +/- 0.16 0.294% * 0.6956% (0.57 0.02 20.38) = 0.005% HH2 TRP 87 - HN CYS 21 14.50 +/- 0.49 0.021% * 0.3874% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 18.95 +/- 0.57 0.004% * 1.2259% (1.00 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.22 +/- 0.24 0.011% * 0.2198% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 14.70 +/- 0.68 0.019% * 0.0864% (0.07 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 22.16 +/- 0.59 0.002% * 0.3874% (0.32 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 15.4: HN ALA 20 - HN CYS 21 4.34 +/- 0.06 99.994% * 99.7794% (0.95 2.86 15.37) = 100.000% kept HN ALA 20 - HN ILE 119 22.21 +/- 0.31 0.006% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 49.3: T HN ALA 120 - HN ILE 119 2.77 +/- 0.06 99.112% * 98.9493% (1.00 5.92 49.29) = 99.998% kept HE21 GLN 116 - HN ILE 119 6.58 +/- 0.84 0.809% * 0.2676% (0.80 0.02 14.69) = 0.002% HN ALA 57 - HN ILE 119 10.80 +/- 0.10 0.028% * 0.2426% (0.73 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.89 +/- 0.12 0.027% * 0.0833% (0.25 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.80 +/- 1.74 0.016% * 0.0185% (0.06 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.15 +/- 0.26 0.004% * 0.0767% (0.23 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 17.16 +/- 2.11 0.002% * 0.0209% (0.06 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 22.87 +/- 2.57 0.000% * 0.0661% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 21.52 +/- 1.01 0.000% * 0.0585% (0.18 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 23.06 +/- 1.40 0.000% * 0.0845% (0.25 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 23.73 +/- 0.38 0.000% * 0.1056% (0.32 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 27.07 +/- 0.55 0.000% * 0.0263% (0.08 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.49, residual support = 34.3: HB THR 118 - HN ILE 119 3.01 +/- 0.06 99.958% * 98.1146% (0.98 5.49 34.32) = 100.000% kept QB SER 13 - HN CYS 21 16.42 +/- 1.78 0.009% * 0.0836% (0.23 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 15.01 +/- 0.31 0.007% * 0.1033% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 18.27 +/- 0.53 0.002% * 0.3269% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 13.73 +/- 0.56 0.012% * 0.0474% (0.13 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 15.42 +/- 0.51 0.006% * 0.0880% (0.24 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.54 +/- 0.68 0.004% * 0.1033% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 19.50 +/- 0.34 0.001% * 0.2786% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 22.44 +/- 0.64 0.001% * 0.3269% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.67 +/- 0.33 0.001% * 0.1129% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 24.21 +/- 1.28 0.000% * 0.2647% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 28.18 +/- 0.32 0.000% * 0.1499% (0.41 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.43, residual support = 244.0: HG12 ILE 119 - HN ILE 119 2.63 +/- 0.24 99.547% * 97.6088% (0.90 7.43 243.96) = 100.000% kept HB2 ASP- 44 - HN CYS 21 8.20 +/- 0.28 0.128% * 0.0830% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.70 +/- 0.34 0.089% * 0.0893% (0.30 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 8.10 +/- 0.18 0.138% * 0.0396% (0.14 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.76 +/- 0.44 0.047% * 0.0487% (0.17 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 13.51 +/- 0.32 0.006% * 0.2626% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 14.61 +/- 0.42 0.004% * 0.2826% (0.97 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 12.42 +/- 1.14 0.013% * 0.0854% (0.29 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.32 +/- 1.08 0.012% * 0.0741% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 13.76 +/- 1.89 0.009% * 0.0917% (0.31 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 19.18 +/- 1.30 0.001% * 0.2902% (0.99 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 19.13 +/- 1.16 0.001% * 0.2344% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 18.55 +/- 0.85 0.001% * 0.1204% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.85 +/- 0.74 0.000% * 0.2703% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 19.73 +/- 0.38 0.001% * 0.0830% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 17.71 +/- 1.50 0.001% * 0.0380% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 21.18 +/- 2.38 0.001% * 0.0316% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 27.17 +/- 0.54 0.000% * 0.1540% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.19 +/- 0.56 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 28.13 +/- 2.13 0.000% * 0.0999% (0.34 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.53, residual support = 244.0: O HB ILE 119 - HN ILE 119 2.15 +/- 0.08 99.904% * 97.4795% (0.92 7.53 243.96) = 100.000% kept HG3 GLN 30 - HN CYS 21 8.09 +/- 0.58 0.039% * 0.0878% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.69 +/- 0.53 0.025% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.91 +/- 0.25 0.011% * 0.1152% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.98 +/- 0.38 0.002% * 0.2036% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.81 +/- 0.39 0.007% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 14.58 +/- 0.36 0.001% * 0.0956% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.23 +/- 0.29 0.005% * 0.0175% (0.06 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 17.20 +/- 0.48 0.000% * 0.2036% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 13.06 +/- 0.42 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 13.14 +/- 0.54 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 17.77 +/- 0.30 0.000% * 0.1813% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.73 +/- 0.55 0.000% * 0.2588% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 22.15 +/- 0.49 0.000% * 0.2705% (0.97 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.90 +/- 0.80 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 19.22 +/- 0.54 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.25 +/- 0.87 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 23.39 +/- 0.63 0.000% * 0.2778% (0.99 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 20.72 +/- 0.98 0.000% * 0.0855% (0.30 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 20.95 +/- 0.44 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 20.68 +/- 0.44 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 22.09 +/- 0.39 0.000% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.41 +/- 0.47 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 30.68 +/- 0.39 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.12, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.87, support = 6.45, residual support = 209.2: HG13 ILE 119 - HN ILE 119 3.76 +/- 0.22 34.722% * 89.7568% (0.99 6.95 243.96) = 84.801% kept QB ALA 20 - HN CYS 21 3.40 +/- 0.06 61.133% * 9.1328% (0.19 3.66 15.37) = 15.192% kept QG1 VAL 107 - HN ILE 119 5.77 +/- 0.10 2.621% * 0.0516% (0.20 0.02 0.02) = 0.004% HD3 LYS+ 112 - HN ILE 119 7.69 +/- 0.75 0.515% * 0.1581% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN ILE 119 7.06 +/- 0.27 0.801% * 0.0650% (0.25 0.02 2.18) = 0.001% QG1 VAL 24 - HN CYS 21 9.21 +/- 0.58 0.173% * 0.0401% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 13.01 +/- 0.41 0.021% * 0.0822% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.93 +/- 0.30 0.002% * 0.1581% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 22.99 +/- 0.43 0.001% * 0.2601% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 19.49 +/- 0.42 0.002% * 0.0816% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.02 +/- 0.37 0.009% * 0.0163% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 23.63 +/- 1.01 0.001% * 0.1269% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 21.80 +/- 1.26 0.001% * 0.0500% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 24.04 +/- 0.60 0.001% * 0.0205% (0.08 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.364, support = 0.0184, residual support = 4.41: HG3 LYS+ 74 - HN CYS 21 5.45 +/- 0.44 64.605% * 3.7747% (0.23 0.02 7.67) = 51.232% kept QD1 LEU 67 - HN ILE 119 8.19 +/- 1.05 6.805% * 15.1858% (0.92 0.02 0.02) = 21.710% kept HB VAL 75 - HN CYS 21 6.53 +/- 0.21 22.704% * 3.9726% (0.24 0.02 2.50) = 18.949% kept QD2 LEU 40 - HN ILE 119 10.58 +/- 0.32 1.263% * 15.5616% (0.95 0.02 0.02) = 4.129% QG2 ILE 103 - HN ILE 119 11.60 +/- 0.29 0.706% * 13.7407% (0.84 0.02 0.02) = 2.039% QD2 LEU 71 - HN CYS 21 9.46 +/- 0.47 2.589% * 1.2962% (0.08 0.02 0.02) = 0.705% QD2 LEU 40 - HN CYS 21 13.17 +/- 0.43 0.334% * 4.9173% (0.30 0.02 0.02) = 0.345% QD1 LEU 67 - HN CYS 21 13.55 +/- 0.77 0.298% * 4.7985% (0.29 0.02 0.02) = 0.300% QD1 ILE 103 - HN ILE 119 14.03 +/- 0.88 0.238% * 2.8810% (0.18 0.02 0.02) = 0.144% HG3 LYS+ 74 - HN ILE 119 18.24 +/- 0.67 0.049% * 11.9456% (0.73 0.02 0.02) = 0.124% HB VAL 75 - HN ILE 119 18.38 +/- 0.72 0.046% * 12.5720% (0.76 0.02 0.02) = 0.121% QG2 ILE 103 - HN CYS 21 15.79 +/- 0.37 0.112% * 4.3419% (0.26 0.02 0.02) = 0.102% QD2 LEU 71 - HN ILE 119 16.72 +/- 0.28 0.079% * 4.1020% (0.25 0.02 0.02) = 0.068% QD1 ILE 103 - HN CYS 21 14.71 +/- 0.58 0.173% * 0.9104% (0.06 0.02 0.02) = 0.033% Distance limit 3.78 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.3, residual support = 34.3: QG2 THR 118 - HN ILE 119 3.80 +/- 0.04 99.980% * 99.8998% (0.57 6.30 34.32) = 100.000% kept QG2 THR 118 - HN CYS 21 15.72 +/- 0.32 0.020% * 0.1002% (0.18 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.762, support = 3.4, residual support = 44.9: QB ALA 120 - HN ILE 119 4.22 +/- 0.04 67.565% * 62.9432% (0.80 3.73 49.29) = 89.815% kept HG LEU 115 - HN ILE 119 5.42 +/- 0.13 15.317% * 16.6721% (0.80 0.99 11.90) = 5.393% kept HB3 LEU 115 - HN ILE 119 5.63 +/- 0.28 12.734% * 17.7800% (0.95 0.89 11.90) = 4.782% HG LEU 73 - HN CYS 21 7.23 +/- 0.48 2.889% * 0.0649% (0.15 0.02 1.97) = 0.004% HG LEU 67 - HN ILE 119 10.90 +/- 1.09 0.271% * 0.4181% (0.99 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 119 8.91 +/- 0.48 0.815% * 0.1302% (0.31 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 12.87 +/- 0.38 0.086% * 0.3990% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 14.04 +/- 0.35 0.051% * 0.2388% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.16 +/- 0.65 0.130% * 0.0739% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.58 +/- 1.37 0.031% * 0.1261% (0.30 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.68 +/- 0.60 0.013% * 0.2053% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.20 +/- 1.94 0.010% * 0.2559% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 17.59 +/- 0.71 0.014% * 0.1321% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.77 +/- 0.77 0.018% * 0.0755% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.21 +/- 0.68 0.011% * 0.1261% (0.30 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 20.21 +/- 0.93 0.006% * 0.1067% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 16.19 +/- 0.73 0.022% * 0.0233% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.90 +/- 0.61 0.012% * 0.0411% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 21.81 +/- 0.31 0.004% * 0.1067% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.13 +/- 0.86 0.003% * 0.0808% (0.19 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.998, support = 1.75, residual support = 2.5: QG2 VAL 75 - HN CYS 21 4.31 +/- 0.12 98.301% * 98.2443% (1.00 1.75 2.50) = 99.989% kept QG2 VAL 42 - HN CYS 21 10.61 +/- 1.17 0.634% * 1.0645% (0.95 0.02 0.02) = 0.007% QG2 VAL 42 - HN ILE 119 9.37 +/- 0.69 1.024% * 0.3364% (0.30 0.02 0.02) = 0.004% QG2 VAL 75 - HN ILE 119 15.86 +/- 0.44 0.041% * 0.3548% (0.32 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.61, residual support = 14.9: O QB ALA 20 - HN ALA 20 2.22 +/- 0.09 99.998% * 98.0520% (0.84 3.61 14.85) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.72 +/- 0.28 0.001% * 0.5838% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.75 +/- 0.39 0.001% * 0.2009% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.43 +/- 0.41 0.000% * 0.2918% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 19.68 +/- 0.38 0.000% * 0.2220% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.77 +/- 0.65 0.000% * 0.6495% (1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.04, residual support = 19.9: QG2 ILE 19 - HN ALA 20 2.22 +/- 0.15 99.998% * 99.5592% (0.99 2.04 19.88) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.15 +/- 0.65 0.002% * 0.4408% (0.45 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 129.8: O HB ILE 19 - HN ILE 19 2.26 +/- 0.07 99.594% * 97.6620% (0.97 5.00 129.78) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.85 +/- 0.29 0.344% * 0.2938% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.02 +/- 0.41 0.053% * 0.2938% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.74 +/- 0.45 0.002% * 0.3735% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.04 +/- 0.89 0.005% * 0.1380% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.32 +/- 0.49 0.001% * 0.3628% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.10 +/- 0.66 0.000% * 0.4010% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 16.50 +/- 0.14 0.001% * 0.1125% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.83 +/- 0.44 0.000% * 0.1009% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.92 +/- 0.53 0.000% * 0.2617% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.691, support = 5.06, residual support = 123.5: HG12 ILE 19 - HN ILE 19 3.70 +/- 0.44 74.193% * 80.0619% (0.73 5.32 129.78) = 95.133% kept HG LEU 73 - HN ILE 19 5.06 +/- 0.53 17.682% * 17.1383% (0.80 1.03 4.44) = 4.853% HB3 LYS+ 74 - HN ILE 19 5.58 +/- 0.43 7.068% * 0.0726% (0.18 0.02 7.23) = 0.008% QB ALA 61 - HN ILE 19 8.46 +/- 0.20 0.565% * 0.4000% (0.97 0.02 0.02) = 0.004% HB3 LEU 67 - HN ILE 19 10.63 +/- 0.68 0.138% * 0.4144% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 19 12.11 +/- 0.96 0.073% * 0.3462% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 19 13.18 +/- 0.44 0.039% * 0.3920% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 11.58 +/- 1.29 0.113% * 0.1279% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 12.19 +/- 0.86 0.063% * 0.0923% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.27 +/- 0.37 0.016% * 0.3319% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.60 +/- 0.74 0.033% * 0.1279% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 16.43 +/- 0.71 0.010% * 0.1279% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 20.48 +/- 1.01 0.003% * 0.2847% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 18.77 +/- 1.14 0.005% * 0.0820% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 2 structures by 0.03 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 129.7: HG13 ILE 19 - HN ILE 19 3.42 +/- 0.34 93.393% * 97.6447% (0.97 5.00 129.78) = 99.973% kept HG LEU 71 - HN ILE 19 6.83 +/- 1.30 3.530% * 0.3965% (0.98 0.02 0.02) = 0.015% HG2 LYS+ 74 - HN ILE 19 6.86 +/- 0.79 2.271% * 0.4009% (0.99 0.02 7.23) = 0.010% QG2 THR 39 - HN ILE 19 9.17 +/- 0.47 0.299% * 0.2779% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 8.72 +/- 0.36 0.404% * 0.0547% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.73 +/- 0.20 0.065% * 0.1009% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 15.12 +/- 1.19 0.016% * 0.4036% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 17.58 +/- 0.38 0.006% * 0.2779% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 16.38 +/- 0.31 0.009% * 0.1518% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.35 +/- 0.61 0.005% * 0.1663% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 22.27 +/- 0.45 0.001% * 0.1249% (0.31 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.31, residual support = 19.0: QG1 VAL 18 - HN ILE 19 2.71 +/- 0.19 99.109% * 95.9569% (0.34 4.31 19.01) = 99.992% kept QD1 LEU 71 - HN ILE 19 6.60 +/- 0.89 0.833% * 0.8971% (0.69 0.02 0.02) = 0.008% QG1 VAL 70 - HN ILE 19 9.63 +/- 0.23 0.052% * 0.5855% (0.45 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 16.73 +/- 0.43 0.002% * 1.2604% (0.97 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 15.87 +/- 0.64 0.003% * 0.8971% (0.69 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 18.05 +/- 0.60 0.001% * 0.4031% (0.31 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1191 (0.75, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 4.77, residual support = 103.0: QD1 ILE 19 - HN ILE 19 3.08 +/- 1.06 59.100% * 36.3366% (0.57 5.06 129.78) = 76.617% kept QG2 VAL 18 - HN ILE 19 4.13 +/- 0.14 8.912% * 58.5346% (0.97 4.79 19.01) = 18.612% kept QD2 LEU 73 - HN ILE 19 3.95 +/- 0.80 31.572% * 4.2323% (0.22 1.50 4.44) = 4.767% QG1 VAL 43 - HN ILE 19 7.67 +/- 0.60 0.259% * 0.2512% (0.99 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 19 9.54 +/- 0.52 0.067% * 0.2273% (0.90 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 9.21 +/- 0.23 0.067% * 0.2273% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 11.49 +/- 0.50 0.019% * 0.0865% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 14.81 +/- 0.60 0.004% * 0.1042% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.684, support = 4.19, residual support = 19.0: HG12 ILE 19 - HN ALA 20 4.85 +/- 0.47 48.116% * 88.7278% (0.73 4.41 19.88) = 92.447% kept HB3 LYS+ 74 - HN ALA 20 4.86 +/- 0.29 48.369% * 7.1789% (0.18 1.48 8.25) = 7.519% kept HG LEU 73 - HN ALA 20 8.08 +/- 0.56 2.231% * 0.4441% (0.80 0.02 0.02) = 0.021% QB ALA 61 - HN ALA 20 10.36 +/- 0.38 0.498% * 0.5352% (0.97 0.02 0.02) = 0.006% HG LEU 80 - HN ALA 20 10.81 +/- 1.08 0.439% * 0.4632% (0.84 0.02 0.02) = 0.004% HB3 LEU 67 - HN ALA 20 15.13 +/- 0.69 0.054% * 0.5546% (1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HN ALA 20 12.70 +/- 0.62 0.147% * 0.1712% (0.31 0.02 0.02) = 0.001% QG LYS+ 66 - HN ALA 20 16.70 +/- 0.59 0.029% * 0.5246% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 16.69 +/- 0.32 0.028% * 0.4441% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 15.91 +/- 1.28 0.040% * 0.1712% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 16.69 +/- 0.96 0.032% * 0.1235% (0.22 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 19.62 +/- 0.66 0.011% * 0.1712% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 23.88 +/- 0.94 0.003% * 0.3809% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 23.13 +/- 1.09 0.004% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.173, support = 2.41, residual support = 7.59: HB3 LYS+ 74 - HN CYS 21 3.24 +/- 0.31 90.695% * 58.7871% (0.18 2.44 7.67) = 98.982% kept HB3 LEU 115 - HN ILE 119 5.63 +/- 0.28 3.819% * 11.9616% (0.10 0.89 11.90) = 0.848% HG LEU 80 - HN CYS 21 6.70 +/- 1.14 2.020% * 2.2991% (0.84 0.02 0.91) = 0.086% HG LEU 73 - HN CYS 21 7.23 +/- 0.48 0.973% * 2.2041% (0.80 0.02 1.97) = 0.040% HG12 ILE 19 - HN CYS 21 7.56 +/- 0.22 0.657% * 1.9988% (0.73 0.02 0.02) = 0.024% HB2 LEU 80 - HN CYS 21 8.54 +/- 0.65 0.331% * 0.8496% (0.31 0.02 0.91) = 0.005% QG LYS+ 66 - HN ILE 119 8.91 +/- 0.48 0.254% * 0.8228% (0.30 0.02 0.02) = 0.004% QB ALA 61 - HN CYS 21 11.27 +/- 0.34 0.059% * 2.6564% (0.97 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN ILE 119 7.68 +/- 0.83 0.857% * 0.1721% (0.06 0.02 2.18) = 0.003% QB ALA 110 - HN ILE 119 10.72 +/- 0.28 0.080% * 0.6965% (0.25 0.02 0.02) = 0.001% QB ALA 61 - HN ILE 119 11.18 +/- 0.23 0.059% * 0.8394% (0.30 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.16 +/- 0.65 0.039% * 0.8698% (0.32 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 14.78 +/- 0.30 0.011% * 2.2041% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 16.19 +/- 0.73 0.006% * 2.7526% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 10.90 +/- 1.09 0.080% * 0.1936% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.90 +/- 0.61 0.004% * 2.6038% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.58 +/- 1.37 0.010% * 0.8496% (0.31 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 12.87 +/- 0.38 0.026% * 0.2685% (0.10 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.21 +/- 0.68 0.003% * 0.8496% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.68 +/- 0.60 0.004% * 0.6965% (0.25 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 17.59 +/- 0.71 0.004% * 0.6128% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.13 +/- 0.86 0.001% * 1.8908% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.20 +/- 1.94 0.003% * 0.5975% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 21.30 +/- 0.97 0.001% * 0.6316% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.32 +/- 1.03 0.001% * 0.5447% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 23.91 +/- 0.76 0.001% * 0.7265% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 19.24 +/- 0.39 0.002% * 0.1523% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 24.07 +/- 0.97 0.001% * 0.2685% (0.10 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.8: O QG GLN 17 - HE21 GLN 17 2.20 +/- 0.09 99.995% * 97.5025% (0.48 3.17 83.77) = 100.000% kept HB VAL 70 - HE21 GLN 17 12.14 +/- 0.84 0.004% * 0.5433% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.41 +/- 1.98 0.000% * 0.7172% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.50 +/- 1.59 0.000% * 0.6504% (0.51 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.85 +/- 2.24 0.000% * 0.2490% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 19.35 +/- 1.14 0.000% * 0.1994% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 27.36 +/- 1.83 0.000% * 0.1382% (0.11 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.66, residual support = 51.2: T HN VAL 18 - HN GLN 17 4.41 +/- 0.01 99.443% * 99.6669% (0.73 5.66 51.18) = 99.998% kept HN SER 13 - HN GLN 17 10.59 +/- 0.59 0.557% * 0.3331% (0.69 0.02 0.02) = 0.002% Distance limit 4.49 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 = 0.891, support = 5.66, residual support = 51.2: T HN GLN 17 - HN VAL 18 4.41 +/- 0.01 99.849% * 99.2445% (0.89 5.66 51.18) = 99.999% kept HD21 ASN 69 - HN VAL 18 13.18 +/- 0.41 0.142% * 0.3790% (0.96 0.02 0.02) = 0.001% HN TRP 87 - HN VAL 18 21.04 +/- 0.31 0.008% * 0.3765% (0.96 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 7.23: T HN LYS+ 74 - HN ILE 19 4.22 +/- 0.18 99.730% * 96.8768% (0.41 3.25 7.23) = 99.997% kept HN THR 46 - HN ILE 19 11.59 +/- 0.21 0.237% * 1.2119% (0.84 0.02 0.02) = 0.003% HN MET 92 - HN ILE 19 19.28 +/- 0.44 0.011% * 1.4003% (0.97 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 20.39 +/- 2.04 0.017% * 0.2239% (0.15 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.68 +/- 0.31 0.004% * 0.2871% (0.20 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 2.81, residual support = 3.21: HN THR 26 - HN VAL 24 4.51 +/- 0.08 66.268% * 86.0099% (0.87 2.88 2.66) = 92.544% kept HN LEU 80 - HN VAL 24 5.08 +/- 0.33 33.672% * 13.6382% (0.20 2.00 10.01) = 7.456% kept HN ALA 34 - HN VAL 24 14.76 +/- 0.16 0.054% * 0.0933% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 21.44 +/- 0.45 0.006% * 0.2586% (0.38 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.71, residual support = 17.1: HN THR 23 - HN VAL 24 4.25 +/- 0.07 96.656% * 97.9336% (0.98 3.71 17.14) = 99.989% kept HE3 TRP 27 - HN VAL 24 8.11 +/- 0.30 2.082% * 0.4111% (0.76 0.02 24.66) = 0.009% HD2 HIS 22 - HN VAL 24 8.87 +/- 0.46 1.225% * 0.1198% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 18.00 +/- 0.44 0.017% * 0.5332% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.25 +/- 0.58 0.016% * 0.1835% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 24.90 +/- 0.47 0.002% * 0.4493% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 24.50 +/- 0.36 0.003% * 0.3695% (0.69 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 6.25: HE1 TRP 87 - HE1 TRP 27 2.56 +/- 0.50 100.000% *100.0000% (0.53 0.75 6.25) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.96, residual support = 18.4: T HN ALA 34 - HN ASN 35 2.67 +/- 0.04 96.256% * 98.7919% (0.98 3.96 18.43) = 99.989% kept HN GLN 32 - HN ASN 35 4.59 +/- 0.06 3.742% * 0.2678% (0.53 0.02 6.67) = 0.011% T HN LEU 80 - HN ASN 35 18.87 +/- 0.31 0.001% * 0.4699% (0.92 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 19.48 +/- 0.47 0.001% * 0.1007% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.76 +/- 0.29 0.000% * 0.3696% (0.73 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 19.5: T HN SER 37 - HN GLU- 36 2.47 +/- 0.07 99.999% * 98.8478% (0.98 3.97 19.47) = 100.000% kept HN CYS 21 - HN GLU- 36 17.42 +/- 0.36 0.001% * 0.2087% (0.41 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 21.72 +/- 0.41 0.000% * 0.5031% (0.99 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 25.42 +/- 0.28 0.000% * 0.4403% (0.87 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.72, residual support = 15.3: T HN LYS+ 38 - HN THR 39 2.80 +/- 0.02 99.943% * 99.4480% (1.00 4.72 15.29) = 100.000% kept HN LEU 31 - HN THR 39 9.78 +/- 0.23 0.056% * 0.1175% (0.28 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.54 +/- 0.47 0.001% * 0.1442% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 29.30 +/- 0.31 0.000% * 0.2903% (0.69 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 2.81 +/- 0.15 99.860% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.47 +/- 0.18 0.140% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.87, residual support = 6.51: HN LEU 73 - HN ASP- 44 4.13 +/- 0.11 94.937% * 98.1461% (0.38 3.87 6.51) = 99.971% kept HN VAL 42 - HN ASP- 44 6.78 +/- 0.13 4.939% * 0.5067% (0.38 0.02 0.02) = 0.027% HN LYS+ 106 - HN ASP- 44 12.55 +/- 0.35 0.123% * 1.3472% (1.00 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.77, residual support = 35.7: HN VAL 42 - HN VAL 43 4.40 +/- 0.10 66.916% * 72.8081% (0.38 6.37 40.30) = 85.030% kept HN LEU 73 - HN VAL 43 4.98 +/- 0.23 32.247% * 26.5843% (0.38 2.33 9.63) = 14.961% kept HN LYS+ 106 - HN VAL 43 9.15 +/- 0.28 0.837% * 0.6076% (1.00 0.02 0.02) = 0.009% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 0.0198, residual support = 0.0198: HN ALA 84 - HN ASP- 44 11.00 +/- 0.35 29.241% * 23.7147% (1.00 0.02 0.02) = 36.039% kept HN LEU 63 - HN ASP- 44 10.25 +/- 0.20 44.239% * 15.3753% (0.65 0.02 0.02) = 35.350% kept HN LYS+ 111 - HN ASP- 44 12.72 +/- 0.35 12.227% * 23.7147% (1.00 0.02 0.02) = 15.070% kept HN ILE 56 - HN ASP- 44 12.54 +/- 0.23 13.206% * 18.1638% (0.76 0.02 0.02) = 12.466% kept HE21 GLN 32 - HN ASP- 44 19.31 +/- 1.22 1.087% * 19.0315% (0.80 0.02 0.02) = 1.075% Distance limit 4.46 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 0.748, residual support = 2.31: QD PHE 60 - HN ASP- 44 4.65 +/- 0.08 95.632% * 85.8530% (0.41 0.75 2.31) = 99.749% kept QE PHE 59 - HN ASP- 44 8.37 +/- 0.83 3.482% * 5.1407% (0.92 0.02 0.02) = 0.217% HN PHE 59 - HN ASP- 44 11.06 +/- 0.15 0.527% * 3.1528% (0.57 0.02 0.02) = 0.020% HN LYS+ 66 - HN ASP- 44 13.11 +/- 0.20 0.192% * 4.9943% (0.90 0.02 0.02) = 0.012% HN LYS+ 81 - HN ASP- 44 13.42 +/- 0.41 0.167% * 0.8592% (0.15 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.648, support = 0.0197, residual support = 0.0197: HN GLN 17 - HN ASP- 62 11.18 +/- 0.26 80.075% * 29.1578% (0.63 0.02 0.02) = 76.533% kept HD21 ASN 69 - HN ASP- 62 14.35 +/- 0.66 18.564% * 36.0114% (0.77 0.02 0.02) = 21.913% kept HN TRP 87 - HN ASP- 62 22.09 +/- 0.40 1.361% * 34.8308% (0.75 0.02 0.02) = 1.553% Distance limit 3.61 A violated in 20 structures by 7.19 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.86, residual support = 42.5: T HN LEU 63 - HN ASP- 62 2.45 +/- 0.04 99.983% * 97.1715% (0.32 5.86 42.52) = 100.000% kept T HN ILE 56 - HN ASP- 62 10.85 +/- 0.08 0.013% * 0.4300% (0.42 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.63 +/- 0.24 0.003% * 0.7663% (0.75 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.66 +/- 0.34 0.000% * 0.7663% (0.75 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 27.46 +/- 1.05 0.000% * 0.8659% (0.84 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.908, support = 0.0197, residual support = 0.0197: HN PHE 45 - HN LEU 73 8.15 +/- 0.20 98.530% * 48.0011% (0.92 0.02 0.02) = 98.410% kept HN ALA 110 - HN LEU 73 16.45 +/- 0.37 1.470% * 51.9989% (1.00 0.02 0.02) = 1.590% Distance limit 4.21 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.48, support = 3.6, residual support = 16.9: HN VAL 75 - HN ASP- 76 4.47 +/- 0.04 61.635% * 43.0107% (0.28 4.64 26.28) = 55.019% kept HN ASP- 78 - HN ASP- 76 4.84 +/- 0.12 38.356% * 56.5047% (0.73 2.33 5.37) = 44.981% kept HN LYS+ 112 - HN ASP- 76 20.10 +/- 0.22 0.007% * 0.2991% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 29.98 +/- 2.96 0.001% * 0.1855% (0.28 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.34, residual support = 25.2: T HN LYS+ 111 - HN LYS+ 112 4.30 +/- 0.04 97.234% * 98.8436% (0.87 5.34 25.17) = 99.994% kept HN ILE 56 - HN LYS+ 112 7.83 +/- 0.17 2.677% * 0.2077% (0.49 0.02 7.38) = 0.006% HN LEU 63 - HN LYS+ 112 13.97 +/- 0.25 0.083% * 0.1602% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 21.69 +/- 0.34 0.006% * 0.3702% (0.87 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.89 +/- 1.23 0.000% * 0.4183% (0.98 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 0.0197, residual support = 0.0197: QD PHE 55 - HN GLN 116 7.74 +/- 0.18 85.410% * 11.5373% (0.28 0.02 0.02) = 73.840% kept QD PHE 60 - HN GLN 116 10.80 +/- 0.50 12.147% * 26.8436% (0.65 0.02 0.02) = 24.434% kept HN LYS+ 66 - HN GLN 116 14.26 +/- 0.25 2.207% * 8.2119% (0.20 0.02 0.02) = 1.358% HN LYS+ 81 - HN GLN 116 25.76 +/- 0.25 0.063% * 39.2529% (0.95 0.02 0.02) = 0.185% HE3 TRP 27 - HN GLN 116 21.79 +/- 0.54 0.173% * 14.1544% (0.34 0.02 0.02) = 0.183% Distance limit 4.54 A violated in 20 structures by 3.02 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 4.97, residual support = 41.4: O HA ILE 119 - HN ALA 120 3.62 +/- 0.02 76.082% * 61.2867% (0.80 5.19 49.29) = 83.695% kept HA THR 118 - HN ALA 120 4.40 +/- 0.16 23.873% * 38.0519% (0.67 3.85 0.63) = 16.305% kept HD3 PRO 58 - HN ALA 120 13.10 +/- 0.19 0.034% * 0.0539% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 16.58 +/- 0.37 0.008% * 0.1120% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 23.35 +/- 0.34 0.001% * 0.1653% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.83 +/- 0.26 0.001% * 0.1120% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 27.06 +/- 0.44 0.000% * 0.2182% (0.74 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.03, residual support = 5.1: HA SER 117 - HN ALA 120 3.71 +/- 0.07 99.889% * 96.4608% (0.92 1.03 5.10) = 99.999% kept HA ASP- 62 - HN ALA 120 12.05 +/- 0.39 0.087% * 0.9922% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 15.04 +/- 0.15 0.023% * 0.7753% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.69 +/- 0.51 0.000% * 1.4413% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 23.91 +/- 0.27 0.001% * 0.3303% (0.16 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.07, residual support = 111.9: O HG3 GLN 116 - HE21 GLN 116 3.00 +/- 0.37 99.997% * 99.1200% (0.69 4.07 111.95) = 100.000% kept HG3 MET 96 - HE21 GLN 116 18.64 +/- 1.05 0.002% * 0.1580% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 22.34 +/- 0.88 0.001% * 0.4304% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 32.20 +/- 1.56 0.000% * 0.2917% (0.41 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1219 (1.45, 7.41, 111.00 ppm): 13 chemical-shift based assignments, quality = 0.51, support = 3.78, residual support = 95.0: HG LEU 115 - HE21 GLN 116 4.36 +/- 1.16 81.471% * 25.2504% (0.41 3.62 95.03) = 81.401% kept HB3 LEU 115 - HE21 GLN 116 6.58 +/- 0.87 6.446% * 72.6608% (0.95 4.52 95.03) = 18.534% kept QB ALA 120 - HE21 GLN 116 7.64 +/- 1.11 10.444% * 0.1397% (0.41 0.02 0.02) = 0.058% QG LYS+ 66 - HE21 GLN 116 10.85 +/- 1.04 0.284% * 0.2334% (0.69 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 9.07 +/- 1.04 0.922% * 0.0595% (0.18 0.02 0.02) = 0.002% QB ALA 61 - HE21 GLN 116 10.60 +/- 1.36 0.336% * 0.1159% (0.34 0.02 0.02) = 0.002% HG LEU 67 - HE21 GLN 116 15.30 +/- 1.69 0.043% * 0.2947% (0.87 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 18.23 +/- 1.20 0.013% * 0.3214% (0.95 0.02 0.02) = 0.000% HB3 LEU 67 - HE21 GLN 116 16.39 +/- 1.32 0.024% * 0.1654% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HE21 GLN 116 21.09 +/- 1.29 0.005% * 0.2947% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 25.14 +/- 2.00 0.002% * 0.3214% (0.95 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 19.54 +/- 1.19 0.008% * 0.0756% (0.22 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 25.82 +/- 1.54 0.002% * 0.0672% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 2 structures by 0.17 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 1.24, residual support = 0.688: QB GLU- 114 - HN SER 117 4.88 +/- 0.06 48.259% * 61.8990% (0.61 1.14 0.79) = 70.753% kept HB ILE 119 - HN SER 117 4.91 +/- 0.10 46.710% * 26.2436% (0.20 1.48 0.46) = 29.035% kept HB2 LYS+ 111 - HN SER 117 7.15 +/- 0.25 4.991% * 1.7867% (1.00 0.02 0.02) = 0.211% HB3 PRO 68 - HN SER 117 21.15 +/- 0.44 0.007% * 1.4957% (0.84 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.26 +/- 0.79 0.006% * 1.7867% (1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 22.54 +/- 0.51 0.005% * 1.7867% (1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 20.34 +/- 0.53 0.009% * 0.8028% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.93 +/- 0.40 0.005% * 0.9421% (0.53 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 26.23 +/- 0.59 0.002% * 0.8028% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 24.59 +/- 0.60 0.003% * 0.4465% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.57 +/- 0.53 0.003% * 0.3544% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.75 +/- 0.35 0.001% * 1.6530% (0.92 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.858, support = 2.55, residual support = 2.85: HG LEU 115 - HN SER 117 5.04 +/- 0.59 48.525% * 36.4241% (0.84 2.69 2.42) = 57.294% kept HB3 LEU 115 - HN SER 117 5.96 +/- 0.26 17.183% * 47.4858% (0.92 3.17 2.42) = 26.450% kept QB ALA 120 - HN SER 117 5.26 +/- 0.10 33.867% * 14.8051% (0.84 1.09 5.10) = 16.253% kept HG LEU 67 - HN SER 117 14.79 +/- 1.09 0.075% * 0.3184% (0.98 0.02 0.02) = 0.001% QG LYS+ 66 - HN SER 117 12.28 +/- 0.46 0.213% * 0.0903% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.98 +/- 0.40 0.044% * 0.2998% (0.92 0.02 0.02) = 0.000% HB3 LEU 40 - HN SER 117 17.25 +/- 0.30 0.027% * 0.1970% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.01 +/- 0.64 0.044% * 0.0501% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 20.66 +/- 1.97 0.011% * 0.1839% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.41 +/- 0.63 0.010% * 0.1456% (0.45 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.38, residual support = 16.9: HB2 PHE 97 - HN LEU 104 3.65 +/- 0.23 91.405% * 98.3263% (1.00 3.38 16.92) = 99.970% kept QE LYS+ 106 - HN LEU 104 7.10 +/- 1.34 3.672% * 0.4454% (0.76 0.02 0.02) = 0.018% QE LYS+ 99 - HN LEU 104 6.16 +/- 0.50 4.842% * 0.2187% (0.38 0.02 18.86) = 0.012% HB3 TRP 27 - HN LEU 104 15.71 +/- 0.69 0.016% * 0.5776% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 14.59 +/- 0.58 0.024% * 0.3299% (0.57 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 13.32 +/- 0.56 0.042% * 0.1021% (0.18 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 5.46, residual support = 36.5: HG12 ILE 103 - HN LEU 104 4.33 +/- 0.41 69.160% * 83.4502% (0.97 5.67 38.68) = 94.348% kept QB LYS+ 102 - HN LEU 104 5.35 +/- 0.41 22.815% * 15.0489% (0.49 2.03 0.27) = 5.613% kept HB VAL 41 - HN LEU 104 7.09 +/- 1.49 7.699% * 0.3052% (1.00 0.02 0.02) = 0.038% HB2 LEU 71 - HN LEU 104 11.39 +/- 0.30 0.217% * 0.1041% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 104 14.06 +/- 0.39 0.060% * 0.2887% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 17.59 +/- 0.48 0.015% * 0.2333% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.50 +/- 0.30 0.012% * 0.2216% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.08 +/- 0.29 0.018% * 0.1146% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 22.66 +/- 0.42 0.003% * 0.2333% (0.76 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 1.53, residual support = 24.9: QB LEU 98 - HN ILE 103 4.22 +/- 0.26 99.686% * 87.2987% (0.61 1.53 24.90) = 99.995% kept HD3 LYS+ 121 - HN ILE 103 12.37 +/- 1.03 0.181% * 1.6889% (0.90 0.02 0.02) = 0.004% HB2 LEU 80 - HN ILE 103 17.47 +/- 1.04 0.022% * 1.8459% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.63 +/- 0.28 0.020% * 1.5079% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.36 +/- 0.39 0.031% * 0.7742% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 18.41 +/- 0.82 0.016% * 1.4392% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 19.92 +/- 0.87 0.010% * 1.6335% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.04 +/- 0.33 0.009% * 1.6335% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.25 +/- 0.22 0.011% * 1.0662% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.42 +/- 0.81 0.012% * 0.4696% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.97 +/- 1.92 0.003% * 0.6424% (0.34 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 5.38, residual support = 35.8: QD2 LEU 104 - HN ILE 103 4.39 +/- 0.32 44.296% * 81.6217% (1.00 5.73 38.68) = 79.440% kept QD1 LEU 98 - HN ILE 103 4.26 +/- 0.44 53.179% * 17.5929% (0.31 4.00 24.90) = 20.556% kept QG1 VAL 41 - HN ILE 103 7.62 +/- 0.23 1.654% * 0.0564% (0.20 0.02 0.02) = 0.002% QG1 VAL 43 - HN ILE 103 8.69 +/- 0.59 0.834% * 0.0972% (0.34 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 103 16.87 +/- 0.73 0.014% * 0.2749% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.77 +/- 0.74 0.015% * 0.1613% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.16 +/- 0.62 0.009% * 0.1957% (0.69 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.85, residual support = 217.9: QD1 LEU 104 - HN LEU 104 4.06 +/- 0.07 93.977% * 97.1131% (0.41 6.85 217.98) = 99.983% kept QG2 VAL 41 - HN LEU 104 6.80 +/- 0.27 4.365% * 0.1364% (0.20 0.02 0.02) = 0.007% QD1 LEU 63 - HN LEU 104 9.46 +/- 0.32 0.609% * 0.6652% (0.97 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 104 10.11 +/- 0.41 0.410% * 0.6652% (0.97 0.02 0.02) = 0.003% QD2 LEU 63 - HN LEU 104 9.79 +/- 0.73 0.521% * 0.5005% (0.73 0.02 0.02) = 0.003% QD2 LEU 115 - HN LEU 104 13.01 +/- 0.32 0.088% * 0.4735% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 15.71 +/- 0.83 0.030% * 0.4459% (0.65 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1227 (0.71, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.637, support = 3.86, residual support = 16.2: QD1 LEU 98 - HN ASP- 105 4.40 +/- 0.50 47.924% * 61.6233% (0.95 1.99 4.92) = 59.886% kept QD2 LEU 104 - HN ASP- 105 4.30 +/- 0.22 52.050% * 38.0066% (0.18 6.64 33.02) = 40.114% kept QG2 ILE 19 - HN ASP- 105 15.26 +/- 0.39 0.026% * 0.3701% (0.57 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.04, residual support = 131.0: HG3 LYS+ 106 - HN LYS+ 106 3.10 +/- 0.62 97.629% * 95.5573% (0.90 4.04 131.03) = 99.996% kept HD3 LYS+ 121 - HN LYS+ 106 7.63 +/- 1.20 1.459% * 0.0923% (0.18 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 106 8.82 +/- 0.21 0.304% * 0.2167% (0.41 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 106 11.03 +/- 0.55 0.097% * 0.5260% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN LYS+ 106 11.54 +/- 1.55 0.097% * 0.5225% (0.99 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 106 9.11 +/- 0.69 0.317% * 0.1174% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.57 +/- 0.30 0.017% * 0.5088% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 13.05 +/- 0.35 0.032% * 0.1798% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 13.50 +/- 0.28 0.025% * 0.1627% (0.31 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 16.69 +/- 0.48 0.007% * 0.5260% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 20.42 +/- 0.50 0.002% * 0.5260% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 20.94 +/- 0.48 0.002% * 0.5167% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 16.03 +/- 0.67 0.008% * 0.0813% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.43 +/- 0.34 0.004% * 0.1043% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.19 +/- 1.32 0.000% * 0.3621% (0.69 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.83, residual support = 19.9: QG1 VAL 107 - HN LYS+ 106 3.62 +/- 0.13 99.855% * 97.0312% (0.53 2.83 19.86) = 99.999% kept HG LEU 63 - HN LYS+ 106 11.80 +/- 0.44 0.086% * 0.9459% (0.73 0.02 0.02) = 0.001% QG2 VAL 24 - HN LYS+ 106 17.47 +/- 0.60 0.008% * 1.1299% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LYS+ 106 15.40 +/- 0.50 0.017% * 0.4020% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 14.29 +/- 0.67 0.027% * 0.2010% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 18.76 +/- 1.09 0.006% * 0.2900% (0.22 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.5: QG1 VAL 108 - HN VAL 108 3.74 +/- 0.03 99.875% * 99.3900% (0.98 4.20 60.50) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.69 +/- 0.21 0.066% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 14.15 +/- 0.37 0.035% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.03 +/- 0.70 0.024% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.87, residual support = 7.83: QG2 ILE 89 - HN ALA 91 3.47 +/- 0.20 93.089% * 99.3843% (1.00 2.87 7.83) = 99.996% kept QG1 VAL 83 - HN TRP 27 5.52 +/- 0.46 6.773% * 0.0451% (0.07 0.02 4.83) = 0.003% QG1 VAL 83 - HN ALA 91 11.48 +/- 0.50 0.074% * 0.3648% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 12.14 +/- 0.35 0.052% * 0.0857% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.60 +/- 0.60 0.004% * 0.1070% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 16.59 +/- 0.61 0.008% * 0.0132% (0.02 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 5.31, residual support = 39.4: HG3 LYS+ 99 - HN GLU- 100 3.65 +/- 0.27 65.241% * 94.9763% (0.45 5.33 39.56) = 99.656% kept QB ALA 34 - HN GLU- 100 4.26 +/- 0.36 27.793% * 0.5777% (0.73 0.02 0.02) = 0.258% HG3 LYS+ 38 - HN GLU- 100 6.26 +/- 1.05 4.227% * 0.7885% (0.99 0.02 0.02) = 0.054% QG2 THR 39 - HN GLU- 100 6.47 +/- 0.47 2.551% * 0.7526% (0.95 0.02 0.02) = 0.031% HG LEU 71 - HN GLU- 100 10.07 +/- 0.72 0.162% * 0.2986% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 15.91 +/- 0.87 0.010% * 0.5146% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 18.34 +/- 0.23 0.004% * 0.7135% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 17.67 +/- 0.96 0.005% * 0.2986% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 20.88 +/- 0.89 0.002% * 0.7526% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 18.74 +/- 0.69 0.004% * 0.3271% (0.41 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 4.89: QB ALA 84 - HN LYS+ 81 4.24 +/- 0.06 99.728% * 70.7750% (0.57 0.75 4.89) = 99.992% kept HB3 LEU 73 - HN LYS+ 81 13.62 +/- 0.61 0.093% * 3.0773% (0.92 0.02 0.02) = 0.004% HB3 PRO 93 - HN LYS+ 81 15.94 +/- 0.40 0.036% * 2.0219% (0.61 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 81 16.85 +/- 0.68 0.026% * 1.4946% (0.45 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 19.03 +/- 0.45 0.012% * 2.8917% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 19.72 +/- 1.14 0.011% * 3.3336% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 81 15.76 +/- 0.40 0.038% * 0.7422% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 16.02 +/- 0.49 0.035% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 21.32 +/- 1.35 0.007% * 2.6693% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 23.81 +/- 1.03 0.003% * 3.1535% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 25.93 +/- 0.40 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 26.55 +/- 1.17 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 25.83 +/- 1.56 0.002% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 22.13 +/- 0.59 0.005% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 30.24 +/- 0.63 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.89, residual support = 214.9: QD1 ILE 89 - HN ILE 89 3.51 +/- 0.12 95.343% * 99.3837% (0.92 5.89 214.97) = 99.982% kept QG2 VAL 83 - HN ILE 89 5.89 +/- 0.18 4.553% * 0.3650% (1.00 0.02 0.02) = 0.018% QD2 LEU 31 - HN ILE 89 11.06 +/- 0.38 0.104% * 0.2513% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.378, support = 3.42, residual support = 8.53: QB ALA 88 - HN ILE 89 3.56 +/- 0.16 55.564% * 56.0804% (0.34 4.12 7.11) = 65.263% kept QB ALA 84 - HN ILE 89 3.71 +/- 0.30 44.063% * 37.6351% (0.45 2.10 11.20) = 34.732% kept HB3 LEU 80 - HN ILE 89 9.00 +/- 0.97 0.231% * 0.7829% (0.98 0.02 0.02) = 0.004% HG LEU 98 - HN ILE 89 11.80 +/- 0.61 0.042% * 0.4522% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ILE 89 12.62 +/- 0.27 0.028% * 0.6671% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.84 +/- 0.29 0.042% * 0.3284% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 14.15 +/- 0.74 0.015% * 0.7829% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.17 +/- 0.51 0.009% * 0.7969% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 18.31 +/- 0.29 0.003% * 0.7373% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 19.83 +/- 0.33 0.002% * 0.6395% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 23.56 +/- 0.64 0.001% * 0.5486% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 25.55 +/- 0.70 0.000% * 0.5486% (0.69 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 3.99, residual support = 34.8: QB ALA 91 - HN GLN 90 4.48 +/- 0.36 54.813% * 61.1755% (0.84 3.04 32.39) = 67.850% kept HG12 ILE 89 - HN GLN 90 4.67 +/- 0.23 44.186% * 35.9544% (0.25 5.99 39.94) = 32.146% kept QG2 ILE 56 - HN GLN 90 9.40 +/- 0.46 0.641% * 0.1806% (0.38 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN GLN 90 12.22 +/- 1.82 0.197% * 0.4443% (0.92 0.02 0.02) = 0.002% HG3 LYS+ 111 - HN GLN 90 12.76 +/- 1.05 0.109% * 0.0952% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 19.16 +/- 0.94 0.009% * 0.4020% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 20.03 +/- 1.33 0.007% * 0.4813% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 20.59 +/- 1.78 0.007% * 0.4316% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.24 +/- 0.72 0.024% * 0.1072% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 21.70 +/- 0.73 0.004% * 0.4553% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 26.75 +/- 1.20 0.001% * 0.2725% (0.57 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.59, residual support = 89.7: O HB2 GLN 90 - HN GLN 90 3.93 +/- 0.31 99.646% * 98.2047% (0.73 5.59 89.75) = 99.998% kept HB3 GLU- 79 - HN GLN 90 11.05 +/- 1.69 0.337% * 0.4744% (0.98 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLN 90 21.34 +/- 1.18 0.005% * 0.4340% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.86 +/- 1.26 0.006% * 0.2546% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 23.71 +/- 0.77 0.002% * 0.4829% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 22.98 +/- 0.62 0.003% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 25.97 +/- 0.78 0.001% * 0.0747% (0.15 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.82, residual support = 31.3: QD2 LEU 73 - HN PHE 72 3.74 +/- 0.56 82.579% * 98.3565% (0.87 4.82 31.32) = 99.957% kept QG2 VAL 18 - HN PHE 72 5.26 +/- 0.54 12.864% * 0.1605% (0.34 0.02 3.30) = 0.025% QG1 VAL 41 - HN PHE 72 7.02 +/- 0.27 2.526% * 0.3596% (0.76 0.02 0.02) = 0.011% QG1 VAL 43 - HN PHE 72 7.45 +/- 0.70 1.783% * 0.2664% (0.57 0.02 0.02) = 0.006% HG LEU 31 - HN PHE 72 11.38 +/- 0.67 0.137% * 0.4542% (0.97 0.02 0.02) = 0.001% QG2 THR 46 - HN PHE 72 12.18 +/- 0.58 0.087% * 0.1173% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 15.12 +/- 0.21 0.023% * 0.2854% (0.61 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.58, residual support = 40.2: QB ALA 64 - HN PHE 72 4.37 +/- 0.35 99.967% * 99.8642% (1.00 2.58 40.19) = 100.000% kept QB ALA 47 - HN PHE 72 16.83 +/- 0.15 0.033% * 0.1358% (0.18 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 7.23: HB ILE 19 - HN LYS+ 74 4.21 +/- 0.26 98.655% * 95.9634% (0.71 2.61 7.23) = 99.994% kept HB2 GLN 17 - HN LYS+ 74 9.42 +/- 0.33 0.847% * 0.4465% (0.43 0.02 0.02) = 0.004% QB GLU- 15 - HN LYS+ 74 11.58 +/- 0.46 0.242% * 0.4465% (0.43 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LYS+ 74 13.01 +/- 0.36 0.122% * 0.5894% (0.57 0.02 0.02) = 0.001% QB GLU- 114 - HN LYS+ 74 17.32 +/- 0.64 0.022% * 0.7345% (0.71 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 74 17.53 +/- 0.45 0.020% * 0.7215% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.75 +/- 0.32 0.027% * 0.2763% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.01 +/- 0.87 0.035% * 0.1836% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 17.26 +/- 0.41 0.022% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.62 +/- 0.44 0.008% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.65, residual support = 39.8: QD1 LEU 73 - HN LYS+ 74 4.54 +/- 0.09 91.297% * 97.2341% (0.37 5.65 39.84) = 99.950% kept QD2 LEU 80 - HN LYS+ 74 7.28 +/- 0.47 5.904% * 0.5868% (0.64 0.02 0.02) = 0.039% QG1 VAL 83 - HN LYS+ 74 9.74 +/- 0.43 0.974% * 0.5000% (0.54 0.02 0.02) = 0.005% QD1 LEU 63 - HN LYS+ 74 10.23 +/- 0.35 0.721% * 0.3442% (0.37 0.02 0.02) = 0.003% QG2 ILE 89 - HN LYS+ 74 9.83 +/- 0.37 0.919% * 0.1146% (0.12 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 14.36 +/- 0.44 0.094% * 0.6528% (0.71 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.38 +/- 0.24 0.091% * 0.5675% (0.61 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.77, residual support = 29.0: QG2 THR 77 - HN ASP- 78 3.98 +/- 0.05 87.659% * 92.2639% (0.34 4.77 29.01) = 99.947% kept HB3 LEU 80 - HN ASP- 78 7.20 +/- 0.97 3.280% * 0.7786% (0.69 0.02 0.65) = 0.032% QB ALA 84 - HN ASP- 78 5.86 +/- 0.22 8.824% * 0.1749% (0.15 0.02 0.02) = 0.019% QB ALA 88 - HN ASP- 78 12.42 +/- 0.37 0.097% * 0.8230% (0.73 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 78 12.39 +/- 0.39 0.100% * 0.5082% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN ASP- 78 18.46 +/- 0.50 0.009% * 1.0165% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 78 18.49 +/- 0.33 0.009% * 0.9467% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.84 +/- 0.37 0.008% * 0.6417% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 17.66 +/- 0.78 0.012% * 0.2523% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 25.42 +/- 0.36 0.001% * 1.1334% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.46 +/- 0.36 0.001% * 1.1110% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 28.13 +/- 0.54 0.001% * 0.3498% (0.31 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 0.0199, residual support = 0.0199: QB ALA 47 - HN ASP- 78 4.85 +/- 0.30 99.761% * 32.6601% (0.92 0.02 0.02) = 99.748% kept QG1 VAL 42 - HN ASP- 78 13.64 +/- 0.28 0.212% * 34.6797% (0.98 0.02 0.02) = 0.225% HG2 LYS+ 112 - HN ASP- 78 19.33 +/- 1.02 0.027% * 32.6601% (0.92 0.02 0.02) = 0.027% Distance limit 4.77 A violated in 15 structures by 0.18 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.39, residual support = 24.3: HB THR 77 - HN ASP- 78 4.14 +/- 0.05 75.238% * 38.3307% (0.45 4.77 29.01) = 66.549% kept HA GLU- 79 - HN ASP- 78 5.00 +/- 0.07 24.173% * 59.9619% (0.92 3.63 14.99) = 33.448% kept HA1 GLY 51 - HN ASP- 78 12.07 +/- 0.39 0.124% * 0.3575% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 11.06 +/- 0.35 0.209% * 0.1606% (0.45 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.28 +/- 0.11 0.183% * 0.1345% (0.38 0.02 0.02) = 0.001% HA ALA 57 - HN ASP- 78 13.44 +/- 0.23 0.064% * 0.3213% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 20.80 +/- 0.26 0.005% * 0.2028% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 25.55 +/- 0.17 0.001% * 0.3457% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.23 +/- 0.30 0.001% * 0.0627% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 33.43 +/- 2.50 0.000% * 0.1222% (0.34 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 36.5: O HA ASP- 78 - HN ASP- 78 2.82 +/- 0.02 99.757% * 99.1977% (1.00 4.57 36.47) = 99.999% kept HA LEU 80 - HN ASP- 78 8.09 +/- 0.16 0.183% * 0.2111% (0.49 0.02 0.65) = 0.000% HA THR 23 - HN ASP- 78 10.25 +/- 0.25 0.044% * 0.3763% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.28 +/- 0.52 0.015% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 21.99 +/- 0.29 0.000% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 8.0, residual support = 214.8: O HA ILE 119 - HN ILE 119 2.78 +/- 0.02 74.298% * 58.9623% (1.00 8.33 243.96) = 86.070% kept O HA THR 118 - HN ILE 119 3.54 +/- 0.01 17.535% * 40.4303% (0.97 5.92 34.32) = 13.928% kept HA VAL 75 - HN CYS 21 4.05 +/- 0.20 8.144% * 0.0078% (0.06 0.02 2.50) = 0.001% HA ALA 84 - HN CYS 21 11.55 +/- 0.32 0.015% * 0.0401% (0.28 0.02 0.02) = 0.000% HA2 GLY 109 - HN ILE 119 14.02 +/- 0.32 0.005% * 0.1028% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 20.79 +/- 0.27 0.000% * 0.1269% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.14 +/- 0.48 0.001% * 0.0443% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 19.00 +/- 0.37 0.001% * 0.0325% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 24.50 +/- 0.41 0.000% * 0.1403% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 20.31 +/- 0.37 0.000% * 0.0447% (0.32 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 21.89 +/- 0.38 0.000% * 0.0432% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 20.35 +/- 0.24 0.000% * 0.0248% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.2, residual support = 31.0: HB2 CYS 53 - HN ARG+ 54 3.33 +/- 0.13 91.414% * 98.0306% (0.72 5.20 31.05) = 99.983% kept HD3 PRO 52 - HN ARG+ 54 5.28 +/- 0.27 6.154% * 0.1371% (0.26 0.02 0.02) = 0.009% HD2 PRO 58 - HN ARG+ 54 6.72 +/- 0.10 1.401% * 0.4550% (0.87 0.02 0.02) = 0.007% HD2 PRO 58 - HN ASP- 62 7.12 +/- 0.11 0.981% * 0.0851% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 12.34 +/- 0.64 0.040% * 0.0705% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 23.15 +/- 0.42 0.001% * 0.4276% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 17.19 +/- 0.30 0.005% * 0.0256% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 22.53 +/- 0.37 0.001% * 0.0770% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.86 +/- 0.59 0.002% * 0.0315% (0.06 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 30.62 +/- 0.35 0.000% * 0.4117% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 26.60 +/- 0.50 0.000% * 0.1681% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 23.56 +/- 0.43 0.001% * 0.0800% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.44, residual support = 3.41: QG2 VAL 18 - HN ALA 61 4.44 +/- 0.20 96.264% * 94.0283% (0.95 1.44 3.41) = 99.960% kept QG2 THR 46 - HN ALA 61 8.99 +/- 0.60 1.707% * 1.2006% (0.87 0.02 0.02) = 0.023% QG1 VAL 43 - HN ALA 61 10.79 +/- 0.31 0.482% * 1.3811% (1.00 0.02 0.02) = 0.007% QD1 ILE 19 - HN ALA 61 10.88 +/- 1.29 0.583% * 0.7282% (0.53 0.02 0.02) = 0.005% QD2 LEU 73 - HN ALA 61 10.07 +/- 0.60 0.795% * 0.3451% (0.25 0.02 0.02) = 0.003% QG1 VAL 41 - HN ALA 61 13.85 +/- 0.24 0.109% * 1.2777% (0.92 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 61 16.16 +/- 0.45 0.044% * 0.5195% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 18.94 +/- 0.62 0.017% * 0.5195% (0.38 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 46.3: QB GLU- 36 - HN ASN 35 4.51 +/- 0.15 94.927% * 98.1770% (0.92 4.39 46.30) = 99.986% kept HB3 GLU- 29 - HN ASN 35 9.22 +/- 0.17 1.336% * 0.4806% (0.99 0.02 0.02) = 0.007% HB2 LYS+ 38 - HN ASN 35 7.98 +/- 0.26 3.134% * 0.1348% (0.28 0.02 0.02) = 0.005% HG3 GLU- 29 - HN ASN 35 10.65 +/- 0.41 0.584% * 0.3521% (0.73 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ASN 35 19.34 +/- 0.44 0.016% * 0.4206% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 23.98 +/- 0.72 0.004% * 0.4349% (0.90 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 45.7: O QB MET 11 - HN MET 11 2.88 +/- 0.45 99.883% * 95.9228% (0.69 3.00 45.71) = 100.000% kept QG GLU- 14 - HN MET 11 10.82 +/- 1.51 0.087% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 12.57 +/- 1.33 0.026% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 20.36 +/- 3.89 0.003% * 0.8075% (0.87 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 31.55 +/- 3.23 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 27.87 +/- 3.94 0.000% * 0.1842% (0.20 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 33.80 +/- 1.91 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 27.09 +/- 2.05 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 39.12 +/- 3.36 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 38.88 +/- 2.62 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 45.7: HG2 MET 11 - HN MET 11 3.86 +/- 0.61 99.688% * 97.3782% (0.92 3.31 45.71) = 99.998% kept HB2 GLU- 14 - HN MET 11 11.18 +/- 1.28 0.242% * 0.6025% (0.95 0.02 0.02) = 0.002% HB2 PRO 68 - HN MET 11 15.94 +/- 2.57 0.059% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 20.52 +/- 2.97 0.009% * 0.1771% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 32.04 +/- 2.41 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 37.17 +/- 2.60 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 30.72 +/- 3.40 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 34.00 +/- 2.09 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 45.7: HG3 MET 11 - HN MET 11 3.03 +/- 0.53 99.931% * 98.0255% (0.92 3.31 45.71) = 100.000% kept HB3 GLU- 14 - HN MET 11 11.47 +/- 1.43 0.066% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 11 22.21 +/- 2.57 0.001% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 22.24 +/- 3.10 0.001% * 0.1269% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 30.15 +/- 2.46 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 22.99 +/- 2.10 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 31.60 +/- 2.04 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 39.52 +/- 2.85 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.0173, residual support = 0.0173: HG2 LYS+ 33 - HN MET 11 18.34 +/- 2.49 76.968% * 22.9200% (1.00 0.02 0.02) = 86.717% kept HD3 LYS+ 74 - HN MET 11 27.75 +/- 2.41 7.717% * 12.0587% (0.53 0.02 0.02) = 4.574% HG LEU 104 - HN MET 11 28.39 +/- 2.32 6.269% * 8.6021% (0.38 0.02 0.02) = 2.651% QG LYS+ 81 - HN MET 11 32.52 +/- 2.76 2.697% * 19.1444% (0.84 0.02 0.02) = 2.538% HB3 LYS+ 121 - HN MET 11 31.58 +/- 2.27 3.748% * 8.6021% (0.38 0.02 0.02) = 1.585% HG2 LYS+ 106 - HN MET 11 35.20 +/- 2.40 1.625% * 17.5161% (0.76 0.02 0.02) = 1.399% HB3 LYS+ 111 - HN MET 11 39.02 +/- 2.04 0.975% * 11.1564% (0.49 0.02 0.02) = 0.535% Distance limit 4.65 A violated in 20 structures by 13.69 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.58, residual support = 12.6: HG2 MET 11 - HN ALA 12 3.89 +/- 0.39 97.970% * 97.8394% (0.72 3.58 12.63) = 99.989% kept HB2 GLU- 14 - HN ALA 12 8.04 +/- 1.13 1.943% * 0.5447% (0.72 0.02 0.02) = 0.011% HB2 PRO 68 - HN ALA 12 13.68 +/- 1.76 0.085% * 0.1518% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 29.58 +/- 1.51 0.001% * 0.5351% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 34.44 +/- 1.66 0.000% * 0.5351% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 31.23 +/- 1.19 0.000% * 0.2244% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 35.72 +/- 1.76 0.000% * 0.0956% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 37.21 +/- 1.17 0.000% * 0.0739% (0.10 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.31, residual support = 12.2: O QB ALA 12 - HN ALA 12 2.63 +/- 0.29 99.991% * 93.4111% (0.68 2.31 12.24) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 15.74 +/- 2.77 0.006% * 0.8087% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 18.62 +/- 1.52 0.001% * 0.7667% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 19.94 +/- 1.64 0.001% * 0.7141% (0.60 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.28 +/- 1.38 0.000% * 0.7667% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 22.86 +/- 1.74 0.000% * 0.6208% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 22.02 +/- 1.55 0.000% * 0.3833% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 30.56 +/- 2.51 0.000% * 0.6845% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 29.06 +/- 2.68 0.000% * 0.3515% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.57 +/- 1.68 0.000% * 0.5185% (0.44 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 28.51 +/- 2.11 0.000% * 0.2377% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 36.64 +/- 1.28 0.000% * 0.6208% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 31.40 +/- 1.08 0.000% * 0.1157% (0.10 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.39, 8.24, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.946, support = 1.76, residual support = 5.11: QB ALA 12 - HN SER 13 2.67 +/- 0.51 99.975% * 91.5358% (0.95 1.76 5.11) = 100.000% kept HG3 LYS+ 33 - HN SER 13 14.26 +/- 2.11 0.009% * 1.0389% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 16.18 +/- 1.42 0.005% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 17.14 +/- 1.40 0.005% * 0.9173% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.95 +/- 1.18 0.002% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 18.89 +/- 1.17 0.003% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.25 +/- 1.35 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 25.82 +/- 1.68 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 29.36 +/- 1.85 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.62 +/- 1.14 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 27.55 +/- 2.32 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 34.17 +/- 0.99 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 28.55 +/- 0.92 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.47, residual support = 6.67: QB SER 13 - HN GLU- 14 3.51 +/- 0.51 99.807% * 95.5815% (0.45 2.47 6.67) = 99.998% kept HB3 SER 37 - HN GLU- 14 12.79 +/- 2.07 0.108% * 0.9985% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 12.73 +/- 1.75 0.084% * 0.8211% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 25.32 +/- 0.78 0.001% * 1.1927% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 28.85 +/- 0.93 0.000% * 0.9985% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 27.85 +/- 1.51 0.001% * 0.4078% (0.24 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.26, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.522, support = 3.74, residual support = 41.6: QG GLU- 14 - HN GLU- 14 3.61 +/- 0.82 76.489% * 71.5460% (0.53 3.94 45.81) = 90.605% kept QG GLU- 15 - HN GLU- 14 4.95 +/- 0.70 21.841% * 25.9720% (0.42 1.80 1.01) = 9.392% kept QB MET 11 - HN GLU- 14 7.68 +/- 1.35 1.597% * 0.0939% (0.14 0.02 0.02) = 0.002% HB3 PHE 72 - HN GLU- 14 13.35 +/- 0.50 0.045% * 0.3964% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 15.43 +/- 1.74 0.020% * 0.3446% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 18.59 +/- 0.71 0.006% * 0.3446% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 24.15 +/- 0.66 0.001% * 0.4704% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 27.02 +/- 1.53 0.001% * 0.4257% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 24.94 +/- 0.92 0.001% * 0.1183% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 31.57 +/- 1.54 0.000% * 0.2879% (0.42 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.74, residual support = 45.8: O HB2 GLU- 14 - HN GLU- 14 3.01 +/- 0.62 96.968% * 97.9221% (0.70 3.74 45.81) = 99.984% kept HG2 MET 11 - HN GLU- 14 8.75 +/- 1.89 2.891% * 0.5247% (0.70 0.02 0.02) = 0.016% HB2 PRO 68 - HN GLU- 14 10.32 +/- 1.17 0.140% * 0.1459% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 24.62 +/- 0.80 0.001% * 0.5143% (0.68 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 28.93 +/- 0.84 0.000% * 0.5143% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 25.65 +/- 0.64 0.000% * 0.2157% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 30.59 +/- 0.91 0.000% * 0.0919% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 31.88 +/- 0.77 0.000% * 0.0710% (0.09 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.76, residual support = 45.8: O HB3 GLU- 14 - HN GLU- 14 3.13 +/- 0.26 99.614% * 98.4179% (0.62 3.76 45.81) = 99.998% kept HG3 MET 11 - HN GLU- 14 8.97 +/- 1.47 0.379% * 0.4238% (0.51 0.02 0.02) = 0.002% HB2 LEU 40 - HN GLU- 14 16.17 +/- 1.45 0.007% * 0.4460% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.39 +/- 0.95 0.001% * 0.5823% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 30.44 +/- 0.92 0.000% * 0.1299% (0.16 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.8: QG GLN 17 - HN GLN 17 2.84 +/- 0.56 99.436% * 98.8407% (1.00 5.63 83.77) = 99.998% kept HB VAL 70 - HN GLN 17 7.63 +/- 0.50 0.546% * 0.3450% (0.98 0.02 0.02) = 0.002% HB2 MET 96 - HN GLN 17 15.89 +/- 0.39 0.006% * 0.2277% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.27 +/- 0.61 0.002% * 0.3488% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.16 +/- 0.81 0.004% * 0.0978% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 17.62 +/- 1.11 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 17.74 +/- 1.03 0.003% * 0.0616% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.64, residual support = 66.8: O HB2 GLN 17 - HN GLN 17 3.84 +/- 0.11 58.078% * 70.4763% (0.92 5.29 83.77) = 79.553% kept QB GLU- 15 - HN GLN 17 4.15 +/- 0.22 37.451% * 28.0676% (0.92 2.11 0.79) = 20.430% kept HB ILE 19 - HN GLN 17 6.84 +/- 0.21 1.859% * 0.2309% (0.80 0.02 0.02) = 0.008% HB3 PRO 68 - HN GLN 17 7.00 +/- 1.04 2.090% * 0.1633% (0.57 0.02 0.02) = 0.007% HG2 PRO 68 - HN GLN 17 9.07 +/- 0.67 0.373% * 0.2094% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 10.71 +/- 1.01 0.141% * 0.0642% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 19.75 +/- 0.64 0.003% * 0.2878% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.05 +/- 0.70 0.003% * 0.2502% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.48 +/- 0.52 0.001% * 0.2502% (0.87 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 83.8: O HB3 GLN 17 - HN GLN 17 3.07 +/- 0.30 99.235% * 98.6158% (0.98 5.29 83.77) = 99.998% kept QB LYS+ 65 - HN GLN 17 8.04 +/- 0.27 0.345% * 0.2760% (0.73 0.02 0.02) = 0.001% HB2 LEU 71 - HN GLN 17 8.33 +/- 0.58 0.317% * 0.2905% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 10.19 +/- 0.31 0.081% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.12 +/- 0.70 0.012% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 16.17 +/- 0.96 0.005% * 0.1426% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.55 +/- 0.94 0.002% * 0.2305% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 20.67 +/- 0.75 0.001% * 0.1426% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 22.77 +/- 0.54 0.001% * 0.1296% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.6, residual support = 7.68: QB GLU- 15 - HN GLY 16 2.28 +/- 0.29 98.776% * 95.2851% (0.98 2.60 7.68) = 99.992% kept HB3 PRO 68 - HN GLY 16 5.84 +/- 0.93 0.616% * 0.5879% (0.78 0.02 0.02) = 0.004% HB2 GLN 17 - HN GLY 16 6.13 +/- 0.17 0.421% * 0.7342% (0.98 0.02 18.49) = 0.003% HG2 PRO 68 - HN GLY 16 7.85 +/- 0.61 0.087% * 0.3574% (0.47 0.02 0.02) = 0.000% HB ILE 19 - HN GLY 16 8.01 +/- 0.27 0.073% * 0.4157% (0.55 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 10.96 +/- 1.03 0.012% * 0.3018% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.50 +/- 0.68 0.014% * 0.1286% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.46 +/- 0.70 0.000% * 0.6945% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 20.48 +/- 0.82 0.000% * 0.4750% (0.63 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 17.87 +/- 1.18 0.001% * 0.1635% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 18.88 +/- 0.68 0.000% * 0.1286% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.32 +/- 0.66 0.000% * 0.7277% (0.97 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.2: QG GLN 17 - HN VAL 18 3.46 +/- 0.33 99.683% * 98.7512% (0.70 5.81 51.18) = 99.999% kept HB VAL 70 - HN VAL 18 9.46 +/- 0.45 0.283% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.66 +/- 0.40 0.019% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 18.91 +/- 0.49 0.004% * 0.3910% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 20.04 +/- 0.55 0.003% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.76 +/- 1.03 0.008% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 76.2: O HB VAL 18 - HN VAL 18 2.56 +/- 0.32 99.467% * 97.8725% (0.70 4.99 76.16) = 99.999% kept HB ILE 19 - HN VAL 18 6.55 +/- 0.10 0.431% * 0.1202% (0.21 0.02 19.01) = 0.001% HB2 LEU 67 - HN VAL 18 9.25 +/- 0.73 0.078% * 0.5109% (0.91 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 13.83 +/- 0.23 0.005% * 0.4986% (0.89 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.62 +/- 0.74 0.016% * 0.1502% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 17.23 +/- 0.53 0.001% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 19.22 +/- 0.28 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.36 +/- 0.69 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.2: HB3 GLN 17 - HN VAL 18 3.74 +/- 0.09 97.661% * 93.7820% (0.33 5.47 51.18) = 99.977% kept QB LYS+ 65 - HN VAL 18 7.35 +/- 0.42 1.810% * 0.9012% (0.87 0.02 0.02) = 0.018% HB2 LEU 71 - HN VAL 18 10.35 +/- 0.41 0.223% * 0.8716% (0.84 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 18 10.33 +/- 0.30 0.224% * 0.8393% (0.81 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 13.44 +/- 1.12 0.052% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 17.09 +/- 0.67 0.011% * 0.9959% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.47 +/- 0.69 0.004% * 0.9697% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 19.36 +/- 0.93 0.005% * 0.4891% (0.47 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 18.95 +/- 0.97 0.006% * 0.2506% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 20.04 +/- 0.45 0.004% * 0.2506% (0.24 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 5.14, residual support = 76.2: QG2 VAL 18 - HN VAL 18 2.21 +/- 0.37 97.950% * 98.2577% (0.91 5.14 76.16) = 99.996% kept QD1 ILE 19 - HN VAL 18 5.16 +/- 1.22 1.890% * 0.2125% (0.51 0.02 19.01) = 0.004% QD2 LEU 73 - HN VAL 18 7.29 +/- 0.48 0.125% * 0.1007% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.48 +/- 0.52 0.013% * 0.4029% (0.96 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.26 +/- 0.44 0.014% * 0.3503% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 11.96 +/- 0.28 0.005% * 0.3728% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.88 +/- 0.56 0.001% * 0.1516% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 16.60 +/- 0.65 0.001% * 0.1516% (0.36 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.41, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 2.25, residual support = 8.16: QB ALA 64 - HN VAL 18 3.55 +/- 0.24 99.957% * 99.8615% (0.84 2.25 8.16) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.06 +/- 0.37 0.043% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.441, support = 4.23, residual support = 16.4: HN PHE 59 - HN PHE 60 2.77 +/- 0.03 92.795% * 94.7389% (0.44 4.23 16.41) = 99.982% kept QE PHE 59 - HN PHE 60 5.12 +/- 0.45 2.885% * 0.2869% (0.28 0.02 16.41) = 0.009% QE PHE 59 - HN THR 118 4.75 +/- 0.21 3.769% * 0.1621% (0.16 0.02 5.94) = 0.007% HN HIS 122 - HN THR 118 6.90 +/- 0.09 0.391% * 0.2141% (0.21 0.02 1.23) = 0.001% HN PHE 59 - HN THR 118 10.47 +/- 0.16 0.032% * 0.2529% (0.25 0.02 5.94) = 0.000% HN LYS+ 66 - HN PHE 60 8.83 +/- 0.13 0.089% * 0.0829% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.73 +/- 0.30 0.017% * 0.3788% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 13.01 +/- 0.57 0.009% * 0.1775% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.71 +/- 0.57 0.001% * 0.6148% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.68 +/- 0.36 0.001% * 0.9589% (0.95 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.80 +/- 0.93 0.001% * 0.8117% (0.80 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.92 +/- 0.49 0.001% * 0.3435% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 13.30 +/- 0.31 0.008% * 0.0468% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 21.11 +/- 0.78 0.000% * 0.7361% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 18.17 +/- 0.59 0.001% * 0.1941% (0.19 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.25, residual support = 41.9: HN ALA 61 - HN PHE 60 2.66 +/- 0.08 99.971% * 94.9971% (0.47 5.25 41.93) = 100.000% kept HN ALA 61 - HN GLU- 15 15.45 +/- 0.40 0.003% * 0.7759% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.79 +/- 0.26 0.008% * 0.2046% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 16.58 +/- 0.75 0.002% * 0.5930% (0.76 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 13.86 +/- 0.93 0.006% * 0.1535% (0.20 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 16.30 +/- 0.64 0.002% * 0.3589% (0.46 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 16.67 +/- 0.32 0.002% * 0.3141% (0.40 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 16.63 +/- 0.41 0.002% * 0.1775% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 18.38 +/- 1.12 0.001% * 0.2028% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 19.66 +/- 0.32 0.001% * 0.2767% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 23.25 +/- 0.61 0.000% * 0.6730% (0.87 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 17.62 +/- 0.48 0.001% * 0.0634% (0.08 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 27.94 +/- 0.68 0.000% * 0.7690% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.76 +/- 0.36 0.001% * 0.0717% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 22.40 +/- 0.58 0.000% * 0.1359% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.55 +/- 0.40 0.000% * 0.1564% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 20.16 +/- 0.39 0.001% * 0.0358% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 21.16 +/- 0.27 0.000% * 0.0405% (0.05 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.64, residual support = 70.2: O HB3 PHE 60 - HN PHE 60 2.36 +/- 0.15 99.940% * 95.5122% (0.47 4.64 70.23) = 100.000% kept QE LYS+ 106 - HN THR 118 10.39 +/- 1.47 0.021% * 0.2202% (0.25 0.02 2.21) = 0.000% HB2 PHE 97 - HN THR 118 9.89 +/- 0.19 0.020% * 0.1225% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.26 +/- 0.66 0.009% * 0.2328% (0.26 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 12.52 +/- 0.21 0.005% * 0.2167% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 16.53 +/- 0.70 0.001% * 0.8826% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 14.71 +/- 0.78 0.002% * 0.3896% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.70 +/- 0.78 0.001% * 0.4296% (0.49 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.16 +/- 0.58 0.000% * 0.4643% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 17.49 +/- 0.54 0.001% * 0.2005% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 17.93 +/- 0.78 0.001% * 0.2201% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.62 +/- 1.03 0.000% * 0.8349% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 23.02 +/- 0.56 0.000% * 0.1133% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 23.38 +/- 0.73 0.000% * 0.1027% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.94 +/- 0.53 0.000% * 0.0580% (0.07 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.01, residual support = 16.4: HB3 PHE 59 - HN PHE 60 2.59 +/- 0.10 99.933% * 96.9693% (0.39 4.01 16.41) = 100.000% kept HB3 PHE 59 - HN THR 118 8.81 +/- 0.15 0.065% * 0.2735% (0.22 0.02 5.94) = 0.000% HB3 PHE 59 - HN GLU- 15 19.94 +/- 0.39 0.000% * 1.0370% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 18.09 +/- 0.20 0.001% * 0.4640% (0.37 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 29.15 +/- 0.77 0.000% * 0.9941% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.80 +/- 0.35 0.000% * 0.2622% (0.21 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.168, support = 2.91, residual support = 4.76: T HN SER 117 - HN THR 118 2.64 +/- 0.06 99.982% * 95.5930% (0.17 2.91 4.76) = 100.000% kept T HN SER 117 - HN PHE 60 11.69 +/- 0.21 0.013% * 1.1889% (0.30 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 14.22 +/- 0.47 0.004% * 1.3227% (0.34 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.38 +/- 0.67 0.000% * 0.7304% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 22.17 +/- 0.22 0.000% * 0.7505% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 26.55 +/- 0.32 0.000% * 0.4145% (0.11 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 4.12, residual support = 36.0: QG2 THR 118 - HN THR 118 3.69 +/- 0.00 99.009% * 99.1294% (0.13 4.12 36.01) = 99.991% kept QG2 THR 118 - HN PHE 60 7.99 +/- 0.29 0.991% * 0.8706% (0.23 0.02 0.02) = 0.009% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.146, support = 4.1, residual support = 54.0: O HA PHE 60 - HN PHE 60 2.82 +/- 0.02 18.791% * 77.6470% (0.22 4.64 70.23) = 57.407% kept O HB THR 118 - HN THR 118 2.30 +/- 0.02 64.097% * 15.0519% (0.05 3.79 36.01) = 37.960% kept QB SER 117 - HN THR 118 2.89 +/- 0.16 17.082% * 6.8925% (0.03 3.13 4.76) = 4.633% HB THR 118 - HN PHE 60 9.02 +/- 0.28 0.018% * 0.1439% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.08 +/- 0.36 0.009% * 0.1849% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 12.11 +/- 0.21 0.003% * 0.0798% (0.05 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.145, support = 3.75, residual support = 35.9: O HA THR 118 - HN THR 118 2.87 +/- 0.01 89.876% * 36.1826% (0.14 3.66 36.01) = 94.018% kept HA ILE 119 - HN THR 118 4.97 +/- 0.02 3.369% * 61.2336% (0.17 5.28 34.32) = 5.965% kept HD3 PRO 58 - HN PHE 60 4.45 +/- 0.07 6.554% * 0.0821% (0.06 0.02 0.02) = 0.016% HA ILE 119 - HN PHE 60 8.65 +/- 0.25 0.123% * 0.4204% (0.30 0.02 0.02) = 0.001% HA THR 118 - HN PHE 60 11.68 +/- 0.28 0.020% * 0.3582% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.99 +/- 0.15 0.011% * 0.2102% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.31 +/- 0.17 0.009% * 0.1759% (0.13 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 12.51 +/- 0.38 0.013% * 0.1161% (0.08 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.90 +/- 0.14 0.018% * 0.0453% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 16.79 +/- 0.34 0.002% * 0.3032% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.52 +/- 0.30 0.002% * 0.3915% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 19.87 +/- 0.32 0.001% * 0.1675% (0.12 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.33 +/- 0.26 0.001% * 0.0972% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 24.21 +/- 0.43 0.000% * 0.2162% (0.16 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1282 (4.35, 8.18, 120.93 ppm): 18 chemical-shift based assignments, quality = 0.957, support = 0.0194, residual support = 15.9: O HA PHE 59 - HN PHE 60 3.62 +/- 0.01 88.189% * 16.0661% (0.99 0.02 16.41) = 96.774% kept HA ILE 56 - HN PHE 60 5.33 +/- 0.12 8.707% * 2.4844% (0.15 0.02 0.02) = 1.477% HA ASP- 113 - HN THR 118 6.55 +/- 0.20 2.540% * 7.8708% (0.48 0.02 0.02) = 1.365% HA PHE 59 - HN THR 118 9.01 +/- 0.25 0.375% * 12.9479% (0.80 0.02 5.94) = 0.332% HA ASP- 113 - HN PHE 60 13.41 +/- 0.27 0.034% * 9.7663% (0.60 0.02 0.02) = 0.023% HA ILE 56 - HN THR 118 11.09 +/- 0.12 0.106% * 2.0022% (0.12 0.02 0.02) = 0.015% HA TRP 87 - HN PHE 60 18.42 +/- 0.36 0.005% * 9.7663% (0.60 0.02 0.02) = 0.003% HA TRP 87 - HN THR 118 18.70 +/- 0.39 0.005% * 7.8708% (0.48 0.02 0.02) = 0.003% HA LYS+ 99 - HN PHE 60 17.83 +/- 0.24 0.006% * 4.4769% (0.28 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 15 19.12 +/- 0.41 0.004% * 6.3895% (0.39 0.02 0.02) = 0.002% HA LYS+ 99 - HN THR 118 17.41 +/- 0.24 0.007% * 3.6080% (0.22 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 15 17.26 +/- 0.80 0.008% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN GLU- 15 17.29 +/- 0.89 0.008% * 1.1215% (0.07 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 21.93 +/- 0.33 0.002% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.89 +/- 0.31 0.001% * 2.2726% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 25.14 +/- 0.56 0.001% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 22.51 +/- 0.36 0.002% * 0.9881% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 29.75 +/- 0.49 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 20 structures by 0.35 A, eliminated. Peak unassigned. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.847, support = 4.36, residual support = 58.2: O HA PHE 60 - HN PHE 60 2.82 +/- 0.02 52.704% * 79.0165% (0.96 4.64 70.23) = 81.615% kept QB SER 117 - HN THR 118 2.89 +/- 0.16 47.051% * 19.9376% (0.36 3.13 4.76) = 18.384% kept HA LYS+ 121 - HN THR 118 7.26 +/- 0.16 0.185% * 0.0498% (0.14 0.02 6.62) = 0.000% HA PHE 60 - HN THR 118 10.08 +/- 0.36 0.026% * 0.2745% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 12.11 +/- 0.21 0.009% * 0.1583% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.41 +/- 0.24 0.012% * 0.0478% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.79 +/- 0.43 0.002% * 0.1355% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 14.69 +/- 0.10 0.003% * 0.0786% (0.22 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.60 +/- 0.28 0.003% * 0.0618% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.51 +/- 0.24 0.004% * 0.0385% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 21.31 +/- 0.18 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.82 +/- 0.54 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.47 +/- 0.91 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.51 +/- 0.54 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 28.14 +/- 0.60 0.000% * 0.0313% (0.09 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1286 (2.26, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.441, support = 2.83, residual support = 12.7: QG GLU- 14 - HN GLU- 15 3.32 +/- 0.68 42.281% * 17.1528% (0.36 2.38 1.01) = 40.145% kept QG GLU- 15 - HN GLU- 15 3.21 +/- 0.69 48.065% * 12.5223% (0.32 2.00 9.67) = 33.317% kept HG12 ILE 119 - HN THR 118 4.46 +/- 0.31 7.377% * 64.9108% (0.72 4.57 34.32) = 26.506% kept HB2 ASP- 44 - HN PHE 60 6.34 +/- 0.15 0.881% * 0.3527% (0.89 0.02 2.31) = 0.017% HG12 ILE 119 - HN PHE 60 7.07 +/- 0.29 0.500% * 0.3527% (0.89 0.02 0.02) = 0.010% HB3 PHE 72 - HN PHE 60 8.58 +/- 0.20 0.150% * 0.3795% (0.96 0.02 7.62) = 0.003% HB2 ASP- 105 - HN THR 118 7.05 +/- 0.26 0.505% * 0.0429% (0.11 0.02 5.44) = 0.001% HB3 PHE 72 - HN GLU- 15 10.38 +/- 0.42 0.046% * 0.1509% (0.38 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 15 10.45 +/- 1.22 0.130% * 0.0533% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.88 +/- 0.30 0.008% * 0.2842% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.22 +/- 0.92 0.006% * 0.3149% (0.79 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 16.09 +/- 0.59 0.003% * 0.3897% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.61 +/- 0.45 0.004% * 0.3058% (0.77 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.49 +/- 0.57 0.007% * 0.1617% (0.41 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.54 +/- 0.30 0.016% * 0.0532% (0.13 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 17.53 +/- 0.76 0.002% * 0.3630% (0.91 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 18.05 +/- 1.53 0.002% * 0.3141% (0.79 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.62 +/- 0.37 0.004% * 0.1403% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 14.55 +/- 0.94 0.006% * 0.0823% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.53 +/- 0.95 0.002% * 0.1303% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.36 +/- 1.13 0.001% * 0.2538% (0.64 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 21.67 +/- 0.52 0.001% * 0.2069% (0.52 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 24.11 +/- 0.76 0.000% * 0.2925% (0.74 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 21.37 +/- 0.68 0.001% * 0.1403% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 24.76 +/- 1.43 0.000% * 0.1550% (0.39 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 24.39 +/- 1.91 0.000% * 0.1341% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 27.46 +/- 0.51 0.000% * 0.1667% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 29.64 +/- 2.08 0.000% * 0.1081% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 22.47 +/- 0.65 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 28.67 +/- 1.19 0.000% * 0.0643% (0.16 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.182, support = 1.74, residual support = 6.76: O QB GLU- 15 - HN GLU- 15 3.14 +/- 0.24 83.945% * 14.0970% (0.06 2.11 9.67) = 68.696% kept QB GLU- 114 - HN THR 118 4.58 +/- 0.15 9.466% * 52.7196% (0.48 0.99 0.38) = 28.971% kept HB2 LEU 115 - HN THR 118 5.45 +/- 0.08 3.259% * 11.2335% (0.69 0.15 0.02) = 2.125% HG3 PRO 58 - HN PHE 60 6.55 +/- 0.08 1.083% * 1.9514% (0.89 0.02 0.02) = 0.123% HB2 LEU 115 - HN PHE 60 7.80 +/- 0.31 0.391% * 1.8875% (0.86 0.02 0.02) = 0.043% HB VAL 18 - HN PHE 60 8.36 +/- 0.55 0.268% * 0.5426% (0.25 0.02 3.10) = 0.008% HB ILE 19 - HN GLU- 15 8.77 +/- 0.63 0.221% * 0.5944% (0.27 0.02 0.02) = 0.008% HB2 GLN 17 - HN GLU- 15 6.78 +/- 0.47 0.971% * 0.1335% (0.06 0.02 0.79) = 0.008% HB2 LEU 67 - HN PHE 60 10.26 +/- 0.65 0.082% * 1.0591% (0.48 0.02 0.02) = 0.005% QB GLU- 114 - HN PHE 60 10.81 +/- 0.54 0.058% * 1.3198% (0.60 0.02 0.02) = 0.004% HG2 PRO 68 - HN GLU- 15 11.01 +/- 1.15 0.053% * 0.6613% (0.30 0.02 0.02) = 0.002% HB ILE 19 - HN PHE 60 13.42 +/- 0.20 0.015% * 1.4947% (0.68 0.02 0.02) = 0.001% HG3 PRO 58 - HN THR 118 13.80 +/- 0.23 0.012% * 1.5727% (0.72 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.41 +/- 0.35 0.070% * 0.2158% (0.10 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 11.93 +/- 0.69 0.032% * 0.4212% (0.19 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.33 +/- 0.53 0.016% * 0.8536% (0.39 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 15.02 +/- 0.48 0.008% * 1.6629% (0.76 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.93 +/- 0.45 0.030% * 0.3357% (0.15 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 18.37 +/- 0.59 0.002% * 1.3402% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.10 +/- 0.47 0.007% * 0.3357% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.46 +/- 1.02 0.003% * 0.4373% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.80 +/- 0.42 0.001% * 1.2046% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.71 +/- 0.37 0.001% * 0.7761% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 19.61 +/- 1.32 0.002% * 0.2406% (0.11 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.23 +/- 0.82 0.001% * 0.2706% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.35 +/- 0.51 0.000% * 0.7506% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.74 +/- 0.51 0.001% * 0.2706% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.01 +/- 0.72 0.000% * 0.5249% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 24.55 +/- 0.31 0.000% * 0.6050% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.69 +/- 0.37 0.000% * 0.4876% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.0742, support = 0.0161, residual support = 0.0161: QG1 ILE 56 - HN PHE 60 4.62 +/- 0.23 91.017% * 0.7483% (0.09 0.02 0.02) = 80.296% kept HG3 PRO 93 - HN PHE 60 9.61 +/- 0.44 1.185% * 2.8896% (0.36 0.02 0.02) = 4.037% HB2 LEU 123 - HN THR 118 9.01 +/- 0.31 1.729% * 1.7109% (0.21 0.02 0.02) = 3.489% HD2 LYS+ 111 - HN THR 118 9.97 +/- 0.62 0.985% * 2.0944% (0.26 0.02 0.02) = 2.433% QD LYS+ 106 - HN THR 118 10.52 +/- 1.29 0.930% * 1.7847% (0.22 0.02 2.21) = 1.957% HB2 LEU 73 - HN GLU- 15 13.26 +/- 0.52 0.177% * 7.8187% (0.97 0.02 0.02) = 1.636% QG1 ILE 56 - HN THR 118 8.36 +/- 0.19 2.673% * 0.4228% (0.05 0.02 0.02) = 1.333% HB2 LEU 73 - HN PHE 60 12.28 +/- 0.15 0.268% * 3.6490% (0.45 0.02 0.90) = 1.152% HB3 MET 92 - HN PHE 60 12.78 +/- 0.51 0.210% * 3.7811% (0.47 0.02 0.02) = 0.936% HD2 LYS+ 111 - HN PHE 60 14.29 +/- 0.57 0.109% * 3.7063% (0.46 0.02 0.02) = 0.475% QD LYS+ 99 - HN GLU- 15 16.33 +/- 1.13 0.052% * 6.4873% (0.80 0.02 0.02) = 0.398% QD LYS+ 106 - HN PHE 60 14.71 +/- 0.70 0.102% * 3.1583% (0.39 0.02 0.02) = 0.379% HB2 LEU 123 - HN PHE 60 14.61 +/- 0.42 0.093% * 3.0277% (0.37 0.02 0.02) = 0.333% HB3 MET 92 - HN THR 118 15.31 +/- 0.87 0.076% * 2.1367% (0.26 0.02 0.02) = 0.190% HG3 PRO 93 - HN THR 118 14.68 +/- 0.27 0.090% * 1.6329% (0.20 0.02 0.02) = 0.174% QD LYS+ 99 - HN THR 118 14.99 +/- 0.51 0.080% * 1.7109% (0.21 0.02 0.02) = 0.162% QD LYS+ 99 - HN PHE 60 16.77 +/- 0.83 0.043% * 3.0277% (0.37 0.02 0.02) = 0.152% QD LYS+ 38 - HN GLU- 15 17.23 +/- 1.34 0.039% * 1.8037% (0.22 0.02 0.02) = 0.083% QD LYS+ 102 - HN THR 118 16.66 +/- 1.41 0.049% * 1.2097% (0.15 0.02 0.02) = 0.070% HB2 LEU 73 - HN THR 118 18.37 +/- 0.42 0.024% * 2.0621% (0.25 0.02 0.02) = 0.058% QD LYS+ 106 - HN GLU- 15 23.31 +/- 1.01 0.006% * 6.7671% (0.84 0.02 0.02) = 0.049% HB2 LEU 123 - HN GLU- 15 23.66 +/- 0.97 0.005% * 6.4873% (0.80 0.02 0.02) = 0.040% QD LYS+ 102 - HN PHE 60 20.33 +/- 1.23 0.014% * 2.1407% (0.26 0.02 0.02) = 0.035% QD LYS+ 102 - HN GLU- 15 23.28 +/- 1.27 0.006% * 4.5868% (0.57 0.02 0.02) = 0.032% HG3 PRO 93 - HN GLU- 15 24.66 +/- 0.73 0.004% * 6.1915% (0.76 0.02 0.02) = 0.031% QG1 ILE 56 - HN GLU- 15 20.01 +/- 0.31 0.014% * 1.6033% (0.20 0.02 0.02) = 0.027% HB3 MET 92 - HN GLU- 15 27.06 +/- 0.80 0.002% * 8.1017% (1.00 0.02 0.02) = 0.022% HD2 LYS+ 111 - HN GLU- 15 30.91 +/- 0.71 0.001% * 7.9413% (0.98 0.02 0.02) = 0.010% QD LYS+ 38 - HN PHE 60 22.43 +/- 0.35 0.007% * 0.8418% (0.10 0.02 0.02) = 0.007% QD LYS+ 38 - HN THR 118 21.90 +/- 0.60 0.008% * 0.4757% (0.06 0.02 0.02) = 0.005% Distance limit 4.66 A violated in 3 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.245, support = 2.66, residual support = 41.8: QB ALA 61 - HN PHE 60 4.18 +/- 0.07 81.405% * 72.6118% (0.25 2.67 41.93) = 99.680% kept HG12 ILE 19 - HN GLU- 15 6.77 +/- 0.73 5.690% * 1.8513% (0.84 0.02 0.02) = 0.178% QB ALA 12 - HN GLU- 15 7.27 +/- 0.74 3.729% * 0.8318% (0.38 0.02 0.02) = 0.052% HD3 LYS+ 121 - HN THR 118 7.53 +/- 1.15 4.313% * 0.5396% (0.24 0.02 6.62) = 0.039% QB ALA 110 - HN PHE 60 7.87 +/- 0.29 1.889% * 0.7905% (0.36 0.02 0.02) = 0.025% HB3 LYS+ 74 - HN PHE 60 11.03 +/- 0.37 0.248% * 0.9277% (0.42 0.02 0.02) = 0.004% QG LYS+ 66 - HN PHE 60 8.98 +/- 0.74 0.932% * 0.2303% (0.10 0.02 0.02) = 0.004% QB ALA 110 - HN THR 118 10.16 +/- 0.30 0.407% * 0.4467% (0.20 0.02 0.02) = 0.003% QB ALA 61 - HN GLU- 15 12.07 +/- 0.40 0.147% * 1.1661% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.70 +/- 0.75 0.069% * 1.9877% (0.90 0.02 0.02) = 0.002% HB3 LEU 67 - HN GLU- 15 12.03 +/- 0.88 0.165% * 0.8318% (0.38 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.23 +/- 0.77 0.238% * 0.3882% (0.18 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 14.30 +/- 0.75 0.054% * 0.9549% (0.43 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.49 +/- 0.22 0.116% * 0.3075% (0.14 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.89 +/- 0.61 0.041% * 0.8640% (0.39 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.99 +/- 0.53 0.258% * 0.1301% (0.06 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 14.14 +/- 0.56 0.058% * 0.4934% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 16.98 +/- 0.66 0.019% * 1.4338% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN PHE 60 14.97 +/- 0.24 0.039% * 0.6692% (0.30 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 14.71 +/- 0.28 0.044% * 0.3781% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 13.68 +/- 0.61 0.069% * 0.2194% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 19.71 +/- 1.21 0.008% * 1.6094% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 18.42 +/- 0.95 0.012% * 1.0252% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.62 +/- 0.92 0.016% * 0.7511% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.29 +/- 0.88 0.005% * 2.1967% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 22.60 +/- 1.62 0.004% * 2.0460% (0.92 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 21.69 +/- 0.46 0.004% * 1.6938% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.78 +/- 0.37 0.007% * 0.5242% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 21.10 +/- 0.83 0.005% * 0.3882% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 22.28 +/- 0.94 0.004% * 0.4882% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 23.60 +/- 0.98 0.003% * 0.5794% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.64 +/- 0.74 0.003% * 0.4245% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.62 +/- 1.09 0.001% * 0.2194% (0.10 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.83, residual support = 26.1: O QB ALA 34 - HN ALA 34 2.01 +/- 0.07 99.489% * 96.3373% (0.89 3.83 26.09) = 99.998% kept QG2 THR 23 - HN LEU 80 5.75 +/- 0.75 0.255% * 0.4978% (0.89 0.02 10.23) = 0.001% QG2 THR 39 - HN ALA 34 6.18 +/- 0.79 0.207% * 0.1559% (0.28 0.02 5.56) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.95 +/- 0.49 0.013% * 0.2950% (0.52 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 80 7.87 +/- 0.42 0.030% * 0.1118% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.01 +/- 1.08 0.002% * 0.5557% (0.99 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 12.16 +/- 0.81 0.002% * 0.1396% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.23 +/- 0.34 0.001% * 0.3647% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 14.73 +/- 0.31 0.001% * 0.4504% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.25 +/- 0.29 0.000% * 0.4072% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.25 +/- 0.37 0.000% * 0.1248% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.54 +/- 0.66 0.000% * 0.1396% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.17 +/- 0.48 0.000% * 0.1559% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 25.74 +/- 0.72 0.000% * 0.2642% (0.47 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.565, support = 3.63, residual support = 26.1: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 97.355% * 91.2089% (0.56 3.63 26.09) = 99.987% kept HA LYS+ 81 - HN LEU 80 5.32 +/- 0.08 1.958% * 0.4184% (0.47 0.02 28.69) = 0.009% HA ASN 28 - HN ALA 34 7.44 +/- 0.14 0.263% * 0.6785% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.14 +/- 0.06 0.335% * 0.3650% (0.41 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 10.02 +/- 1.74 0.067% * 0.3332% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 11.90 +/- 0.29 0.016% * 0.6078% (0.68 0.02 0.68) = 0.000% HA ARG+ 54 - HN LEU 80 21.44 +/- 0.49 0.000% * 0.7795% (0.88 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 19.80 +/- 0.41 0.001% * 0.4671% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 19.76 +/- 0.36 0.001% * 0.4502% (0.51 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.75 +/- 0.26 0.000% * 0.6447% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.40 +/- 2.33 0.001% * 0.2985% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.66 +/- 0.36 0.000% * 0.5775% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 24.33 +/- 0.72 0.000% * 0.8196% (0.92 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.81 +/- 0.35 0.000% * 0.3269% (0.37 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 28.32 +/- 0.41 0.000% * 0.8703% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.95 +/- 0.36 0.000% * 0.2214% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.68 +/- 0.45 0.000% * 0.1983% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 34.15 +/- 0.56 0.000% * 0.7341% (0.82 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.989, support = 6.84, residual support = 47.4: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.00 73.062% * 96.4000% (0.99 6.85 47.39) = 99.963% kept HA GLN 32 - HN ALA 34 4.88 +/- 0.04 12.410% * 0.0969% (0.34 0.02 0.02) = 0.017% HB2 SER 37 - HN ALA 34 5.28 +/- 0.77 11.052% * 0.0498% (0.17 0.02 0.83) = 0.008% HA GLU- 29 - HN ALA 34 7.02 +/- 0.28 1.437% * 0.2816% (0.99 0.02 0.02) = 0.006% HB2 SER 82 - HN LEU 80 7.11 +/- 0.59 1.515% * 0.2408% (0.85 0.02 0.11) = 0.005% HA VAL 70 - HN ALA 34 9.10 +/- 0.39 0.311% * 0.2275% (0.80 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 12.27 +/- 0.52 0.051% * 0.2785% (0.98 0.02 0.02) = 0.000% HA SER 48 - HN LEU 80 11.45 +/- 0.53 0.079% * 0.1544% (0.54 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.53 +/- 0.20 0.018% * 0.2523% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.55 +/- 0.36 0.027% * 0.0955% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.17 +/- 0.31 0.009% * 0.2495% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.08 +/- 1.03 0.004% * 0.2688% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.82 +/- 0.35 0.003% * 0.2523% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.28 +/- 0.70 0.009% * 0.0504% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.88 +/- 0.37 0.005% * 0.0868% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.91 +/- 0.33 0.002% * 0.2038% (0.72 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 20.98 +/- 0.36 0.002% * 0.1066% (0.37 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.97 +/- 0.34 0.001% * 0.2275% (0.80 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.52 +/- 0.60 0.001% * 0.1724% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.69 +/- 0.40 0.000% * 0.2038% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 22.53 +/- 0.81 0.001% * 0.0446% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.76 +/- 0.63 0.000% * 0.0562% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.762, support = 5.6, residual support = 47.4: HG3 LYS+ 33 - HN ALA 34 3.36 +/- 0.20 93.382% * 92.6878% (0.76 5.60 47.39) = 99.982% kept QB ALA 84 - HN LEU 80 5.49 +/- 0.17 5.357% * 0.2353% (0.54 0.02 0.02) = 0.015% HB3 LEU 73 - HN ALA 34 9.06 +/- 0.39 0.267% * 0.3885% (0.89 0.02 0.02) = 0.001% HG LEU 98 - HN ALA 34 9.68 +/- 0.61 0.190% * 0.2108% (0.49 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 34 8.13 +/- 0.39 0.505% * 0.0759% (0.17 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 34 10.96 +/- 0.32 0.083% * 0.3618% (0.83 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 11.23 +/- 0.43 0.072% * 0.3479% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.64 +/- 1.39 0.017% * 0.3999% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 14.61 +/- 2.21 0.028% * 0.1626% (0.37 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 15.27 +/- 0.37 0.011% * 0.2627% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 16.99 +/- 0.71 0.006% * 0.4322% (1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 15.77 +/- 0.46 0.009% * 0.2510% (0.58 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.50 +/- 0.49 0.005% * 0.3241% (0.75 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.15 +/- 0.63 0.008% * 0.1888% (0.44 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 14.54 +/- 0.41 0.015% * 0.0967% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 19.14 +/- 1.32 0.004% * 0.2965% (0.68 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.80 +/- 0.47 0.009% * 0.1080% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 19.48 +/- 0.67 0.003% * 0.3618% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 20.03 +/- 1.12 0.002% * 0.3871% (0.89 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 15.51 +/- 0.36 0.010% * 0.0679% (0.16 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.70 +/- 0.70 0.007% * 0.0759% (0.17 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.81 +/- 0.55 0.001% * 0.2802% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 23.83 +/- 0.96 0.001% * 0.3581% (0.82 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 20.76 +/- 0.83 0.002% * 0.1626% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 24.34 +/- 1.08 0.001% * 0.3241% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 25.98 +/- 0.49 0.000% * 0.3744% (0.86 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 23.32 +/- 1.55 0.001% * 0.1456% (0.34 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 20.66 +/- 0.54 0.002% * 0.0679% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.71 +/- 0.33 0.000% * 0.4180% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 29.15 +/- 0.71 0.000% * 0.1456% (0.34 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 4 structures by 0.06 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.724, support = 5.94, residual support = 47.4: QB LYS+ 33 - HN ALA 34 2.73 +/- 0.15 95.474% * 93.0632% (0.72 5.94 47.39) = 99.984% kept HB3 GLN 30 - HN ALA 34 5.11 +/- 0.26 2.415% * 0.2964% (0.69 0.02 1.21) = 0.008% QB LYS+ 81 - HN LEU 80 5.30 +/- 0.33 1.987% * 0.3353% (0.78 0.02 28.69) = 0.007% HB3 LYS+ 38 - HN ALA 34 9.16 +/- 0.22 0.070% * 0.3743% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.68 +/- 1.87 0.022% * 0.3095% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.75 +/- 0.47 0.010% * 0.2655% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.18 +/- 0.58 0.002% * 0.3870% (0.89 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.13 +/- 0.29 0.003% * 0.2270% (0.52 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.19 +/- 0.44 0.002% * 0.2806% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.69 +/- 1.01 0.003% * 0.2033% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.08 +/- 0.19 0.002% * 0.2617% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 17.17 +/- 0.64 0.002% * 0.3466% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.69 +/- 0.44 0.002% * 0.2100% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.99 +/- 0.41 0.001% * 0.3730% (0.86 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.34 +/- 0.43 0.001% * 0.3743% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.30 +/- 0.41 0.001% * 0.2033% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.08 +/- 0.46 0.000% * 0.2344% (0.54 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.53 +/- 1.18 0.000% * 0.3455% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 24.17 +/- 0.32 0.000% * 0.4164% (0.96 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 21.76 +/- 0.57 0.000% * 0.2188% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.94 +/- 0.32 0.000% * 0.3353% (0.78 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.30 +/- 0.45 0.000% * 0.2270% (0.52 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.91 +/- 0.41 0.000% * 0.1318% (0.30 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.51 +/- 0.37 0.000% * 0.1472% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 28.05 +/- 0.38 0.000% * 0.1881% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 30.08 +/- 0.42 0.000% * 0.2443% (0.56 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.492, support = 7.4, residual support = 80.4: O HA LEU 80 - HN LEU 80 2.36 +/- 0.18 95.940% * 50.8487% (0.50 7.48 81.28) = 98.926% kept HA THR 23 - HN LEU 80 4.15 +/- 0.08 3.627% * 12.9029% (0.85 1.11 10.23) = 0.949% HA ASP- 78 - HN LEU 80 6.96 +/- 0.15 0.173% * 35.4714% (0.94 2.75 0.65) = 0.124% HB THR 23 - HN LEU 80 6.43 +/- 0.32 0.255% * 0.0970% (0.36 0.02 10.23) = 0.001% HA THR 23 - HN ALA 34 15.54 +/- 0.18 0.001% * 0.1916% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.72 +/- 0.68 0.001% * 0.0802% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.02 +/- 0.88 0.001% * 0.1124% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.19 +/- 0.28 0.000% * 0.2132% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.36 +/- 0.27 0.001% * 0.0374% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.50 +/- 0.32 0.000% * 0.0453% (0.17 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1297 (4.26, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 5.3, residual support = 47.2: O HA GLU- 79 - HN LEU 80 2.92 +/- 0.18 99.471% * 95.9280% (0.76 5.30 47.15) = 99.999% kept HA THR 39 - HN ALA 34 7.90 +/- 0.37 0.271% * 0.3240% (0.68 0.02 5.56) = 0.001% HB THR 77 - HN LEU 80 8.92 +/- 0.43 0.168% * 0.1394% (0.29 0.02 0.02) = 0.000% HA SER 85 - HN LEU 80 10.59 +/- 0.22 0.046% * 0.1394% (0.29 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.69 +/- 0.28 0.016% * 0.1535% (0.32 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 13.23 +/- 0.35 0.013% * 0.1126% (0.24 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 17.52 +/- 0.42 0.002% * 0.4428% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 18.66 +/- 0.58 0.002% * 0.4273% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 15.58 +/- 0.26 0.005% * 0.0931% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 20.28 +/- 0.33 0.001% * 0.2991% (0.63 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 21.04 +/- 0.38 0.001% * 0.3661% (0.77 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 19.57 +/- 0.32 0.001% * 0.1857% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.39 +/- 0.26 0.000% * 0.3918% (0.82 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 19.71 +/- 2.70 0.002% * 0.0832% (0.17 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 20.61 +/- 0.42 0.001% * 0.1153% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.10 +/- 0.39 0.001% * 0.1153% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.82 +/- 0.33 0.000% * 0.3533% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 25.95 +/- 0.30 0.000% * 0.1038% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 29.14 +/- 0.38 0.000% * 0.1256% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 31.08 +/- 2.85 0.000% * 0.1006% (0.21 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1298 (2.15, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 5.35, residual support = 47.2: HB3 GLU- 79 - HN LEU 80 1.99 +/- 0.30 99.625% * 96.6279% (0.79 5.35 47.15) = 99.999% kept QB GLU- 36 - HN ALA 34 5.78 +/- 0.27 0.278% * 0.3207% (0.70 0.02 0.02) = 0.001% HB3 GLU- 29 - HN ALA 34 7.62 +/- 0.26 0.057% * 0.3567% (0.78 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.52 +/- 0.61 0.015% * 0.2732% (0.60 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.85 +/- 2.06 0.005% * 0.3992% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 9.34 +/- 0.28 0.016% * 0.1104% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.09 +/- 0.22 0.002% * 0.3305% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.30 +/- 0.22 0.001% * 0.4315% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 17.83 +/- 0.41 0.000% * 0.2986% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.48 +/- 0.38 0.000% * 0.3878% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.31 +/- 0.84 0.000% * 0.3300% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 25.75 +/- 0.41 0.000% * 0.1335% (0.29 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 3.96, residual support = 18.4: T HN ASN 35 - HN ALA 34 2.67 +/- 0.04 99.991% * 97.8761% (0.80 3.96 18.43) = 100.000% kept HN ALA 12 - HN ALA 34 18.15 +/- 2.35 0.001% * 0.6119% (0.99 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.95 +/- 0.18 0.005% * 0.1374% (0.22 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 18.87 +/- 0.31 0.001% * 0.4428% (0.72 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.80 +/- 0.31 0.001% * 0.1231% (0.20 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 29.29 +/- 2.11 0.000% * 0.5481% (0.89 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.46 +/- 0.40 0.000% * 0.1231% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.06 +/- 0.30 0.000% * 0.1374% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 4.77, residual support = 28.7: HN LYS+ 81 - HN LEU 80 3.27 +/- 0.43 99.326% * 98.2239% (0.89 4.77 28.69) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.94 +/- 0.39 0.330% * 0.1026% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.15 +/- 0.57 0.296% * 0.0919% (0.20 0.02 5.59) = 0.000% QD PHE 60 - HN ALA 34 14.16 +/- 0.30 0.020% * 0.3689% (0.80 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.66 +/- 0.36 0.017% * 0.3305% (0.72 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.48 +/- 0.53 0.003% * 0.4597% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.86 +/- 0.35 0.005% * 0.1422% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 21.40 +/- 0.47 0.002% * 0.0723% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 24.54 +/- 0.32 0.001% * 0.1274% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 26.15 +/- 0.22 0.001% * 0.0807% (0.17 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.727, support = 1.41, residual support = 1.61: HA GLN 30 - HN ALA 34 3.93 +/- 0.22 61.935% * 40.9233% (0.80 1.43 1.21) = 75.019% kept HB3 SER 37 - HN ALA 34 4.75 +/- 0.59 23.751% * 20.6424% (0.45 1.28 0.83) = 14.512% kept HB THR 39 - HN ALA 34 5.52 +/- 0.67 10.786% * 32.6028% (0.61 1.50 5.56) = 10.408% kept HB3 SER 82 - HN LEU 80 6.49 +/- 0.54 3.362% * 0.5926% (0.82 0.02 0.11) = 0.059% HA ILE 89 - HN LEU 80 12.35 +/- 0.40 0.066% * 0.2878% (0.40 0.02 0.02) = 0.001% QB SER 13 - HN ALA 34 14.59 +/- 2.22 0.040% * 0.4636% (0.65 0.02 0.02) = 0.001% HA GLN 30 - HN LEU 80 15.09 +/- 0.36 0.020% * 0.5140% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 80 16.99 +/- 0.59 0.010% * 0.5568% (0.78 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 34 18.22 +/- 0.77 0.007% * 0.6616% (0.92 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 80 17.27 +/- 0.61 0.009% * 0.2409% (0.34 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 20.23 +/- 0.32 0.003% * 0.3213% (0.45 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.29 +/- 0.60 0.003% * 0.3894% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 23.55 +/- 1.87 0.002% * 0.4153% (0.58 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.00 +/- 0.62 0.002% * 0.2878% (0.40 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.80 +/- 0.27 0.003% * 0.1106% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 27.88 +/- 0.44 0.000% * 0.6217% (0.87 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 25.34 +/- 0.48 0.001% * 0.2690% (0.37 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 23.56 +/- 0.39 0.001% * 0.0990% (0.14 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 1.22, residual support = 3.51: HA LEU 31 - HN ALA 34 3.35 +/- 0.09 98.213% * 97.0996% (0.76 1.22 3.51) = 99.987% kept HA THR 77 - HN LEU 80 6.73 +/- 0.48 1.773% * 0.6984% (0.34 0.02 0.02) = 0.013% HA LEU 31 - HN LEU 80 15.16 +/- 0.30 0.012% * 1.4222% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.85 +/- 0.33 0.002% * 0.7798% (0.37 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.222, support = 1.44, residual support = 8.28: HA THR 23 - HN LEU 80 4.15 +/- 0.08 90.166% * 14.6436% (0.18 1.11 10.23) = 79.629% kept HA ASP- 78 - HN LEU 80 6.96 +/- 0.15 4.096% * 81.9731% (0.40 2.75 0.65) = 20.251% kept HA VAL 41 - HN ALA 34 6.80 +/- 0.27 4.916% * 0.2598% (0.17 0.02 9.38) = 0.077% HA PHE 45 - HN LEU 80 9.28 +/- 0.36 0.746% * 0.9128% (0.61 0.02 0.02) = 0.041% HA PHE 45 - HN ALA 34 16.70 +/- 0.32 0.022% * 1.0192% (0.69 0.02 0.02) = 0.001% HA THR 23 - HN ALA 34 15.54 +/- 0.18 0.033% * 0.2936% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.16 +/- 0.28 0.018% * 0.2327% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.19 +/- 0.28 0.003% * 0.6652% (0.45 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.607, support = 4.28, residual support = 32.4: QE LYS+ 33 - HN ALA 34 4.71 +/- 0.23 58.771% * 39.3004% (0.52 5.13 47.39) = 67.605% kept HB2 ASP- 76 - HN LEU 80 5.30 +/- 0.36 31.060% * 27.1502% (0.75 2.49 1.10) = 24.683% kept HB2 ASP- 78 - HN LEU 80 6.62 +/- 0.45 8.220% * 32.0286% (0.88 2.51 0.65) = 7.706% kept HB2 ASN 28 - HN ALA 34 9.50 +/- 0.23 0.870% * 0.1196% (0.41 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 12.79 +/- 0.98 0.164% * 0.2113% (0.72 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 11.56 +/- 0.48 0.271% * 0.1072% (0.37 0.02 0.68) = 0.001% HB2 ASP- 86 - HN LEU 80 10.25 +/- 0.21 0.543% * 0.0353% (0.12 0.02 0.02) = 0.001% HB2 ASP- 76 - HN ALA 34 18.74 +/- 0.49 0.015% * 0.2431% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.80 +/- 1.31 0.021% * 0.1371% (0.47 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.86 +/- 0.56 0.041% * 0.0394% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.54 +/- 0.45 0.005% * 0.2852% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.94 +/- 0.78 0.014% * 0.0809% (0.28 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 22.88 +/- 0.95 0.005% * 0.0725% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.73 +/- 0.64 0.002% * 0.1893% (0.65 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.19, residual support = 47.2: HB2 GLU- 79 - HN LEU 80 3.33 +/- 0.43 98.770% * 94.3497% (0.44 5.19 47.15) = 99.996% kept HG3 GLU- 36 - HN ALA 34 7.35 +/- 0.65 1.117% * 0.2846% (0.34 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 11.49 +/- 0.28 0.070% * 0.7324% (0.88 0.02 0.02) = 0.001% HG3 GLU- 25 - HN ALA 34 14.76 +/- 0.25 0.015% * 0.8177% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.73 +/- 0.62 0.007% * 0.6481% (0.78 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.23 +/- 2.22 0.009% * 0.2549% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.71 +/- 0.41 0.004% * 0.4061% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.58 +/- 0.49 0.002% * 0.3072% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.68 +/- 0.37 0.002% * 0.3430% (0.41 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.99 +/- 0.29 0.000% * 0.7236% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.38 +/- 0.45 0.001% * 0.2804% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.85 +/- 0.45 0.001% * 0.2549% (0.30 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.78 +/- 0.38 0.001% * 0.3131% (0.37 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.87 +/- 1.05 0.001% * 0.2846% (0.34 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.35, residual support = 47.2: HB3 GLU- 79 - HN LEU 80 1.99 +/- 0.30 98.848% * 97.2388% (0.78 5.35 47.15) = 99.998% kept QB GLU- 36 - HN ALA 34 5.78 +/- 0.27 0.266% * 0.3746% (0.80 0.02 0.02) = 0.001% QB GLN 32 - HN ALA 34 5.07 +/- 0.08 0.583% * 0.0819% (0.17 0.02 0.02) = 0.000% HB VAL 24 - HN LEU 80 6.12 +/- 0.59 0.210% * 0.0933% (0.20 0.02 10.01) = 0.000% HB3 GLU- 29 - HN ALA 34 7.62 +/- 0.26 0.054% * 0.2277% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 9.23 +/- 0.73 0.013% * 0.2277% (0.49 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.52 +/- 0.61 0.015% * 0.0819% (0.17 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.85 +/- 2.06 0.005% * 0.1293% (0.28 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.30 +/- 0.22 0.001% * 0.2040% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.09 +/- 0.22 0.002% * 0.0734% (0.16 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 14.33 +/- 0.21 0.001% * 0.1042% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 17.83 +/- 0.41 0.000% * 0.4058% (0.87 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.26 +/- 0.45 0.001% * 0.0734% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.48 +/- 0.38 0.000% * 0.3355% (0.72 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 23.79 +/- 0.52 0.000% * 0.2040% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.31 +/- 0.84 0.000% * 0.1444% (0.31 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.682, support = 0.157, residual support = 0.314: QG1 VAL 75 - HN LEU 80 4.93 +/- 0.89 99.063% * 68.1909% (0.68 0.16 0.31) = 99.864% kept QG1 VAL 75 - HN ALA 34 12.46 +/- 0.35 0.830% * 9.6690% (0.76 0.02 0.02) = 0.119% QD1 LEU 115 - HN LEU 80 18.59 +/- 0.44 0.063% * 10.4608% (0.82 0.02 0.02) = 0.010% QD1 LEU 115 - HN ALA 34 19.81 +/- 0.49 0.043% * 11.6793% (0.92 0.02 0.02) = 0.007% Distance limit 4.83 A violated in 4 structures by 0.33 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.344, support = 6.69, residual support = 81.3: QD2 LEU 80 - HN LEU 80 2.46 +/- 0.86 60.710% * 62.8906% (0.40 6.37 81.28) = 74.747% kept QD1 LEU 80 - HN LEU 80 2.87 +/- 1.01 38.836% * 33.2118% (0.18 7.62 81.28) = 25.251% kept QD1 LEU 73 - HN ALA 34 5.51 +/- 0.21 0.147% * 0.4105% (0.83 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 34 5.11 +/- 0.37 0.261% * 0.1677% (0.34 0.02 9.38) = 0.001% QD2 LEU 98 - HN ALA 34 7.23 +/- 0.39 0.031% * 0.0973% (0.20 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 80 9.86 +/- 0.26 0.005% * 0.3677% (0.75 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 10.52 +/- 0.46 0.003% * 0.1226% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.16 +/- 0.69 0.001% * 0.2203% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 14.09 +/- 0.48 0.001% * 0.4105% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.47 +/- 0.94 0.000% * 0.4408% (0.89 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.37 +/- 0.23 0.001% * 0.1502% (0.30 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 12.19 +/- 1.22 0.002% * 0.0973% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 12.23 +/- 0.47 0.001% * 0.0871% (0.18 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 17.00 +/- 0.37 0.000% * 0.3677% (0.75 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 19.05 +/- 0.42 0.000% * 0.3948% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.30 +/- 0.33 0.000% * 0.2392% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.97 +/- 0.39 0.000% * 0.2143% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 19.98 +/- 0.38 0.000% * 0.1098% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1310 (0.82, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.395, support = 0.0181, residual support = 0.0181: HB3 LEU 104 - HN ALA 34 14.39 +/- 0.45 76.012% * 7.0378% (0.22 0.02 0.02) = 54.767% kept QD2 LEU 123 - HN ALA 34 21.76 +/- 0.48 6.409% * 31.5414% (1.00 0.02 0.02) = 20.694% kept HG3 LYS+ 121 - HN ALA 34 20.15 +/- 0.69 10.404% * 14.1725% (0.45 0.02 0.02) = 15.096% kept QD2 LEU 123 - HN LEU 80 27.16 +/- 0.49 1.699% * 28.2508% (0.89 0.02 0.02) = 4.913% HB3 LEU 104 - HN LEU 80 23.55 +/- 0.41 3.951% * 6.3036% (0.20 0.02 0.02) = 2.550% HG3 LYS+ 121 - HN LEU 80 27.82 +/- 1.04 1.524% * 12.6939% (0.40 0.02 0.02) = 1.981% Distance limit 4.72 A violated in 20 structures by 9.19 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.74, support = 5.94, residual support = 47.4: QB LYS+ 33 - HN ALA 34 2.73 +/- 0.15 95.474% * 93.4054% (0.74 5.94 47.39) = 99.987% kept QB LYS+ 81 - HN LEU 80 5.30 +/- 0.33 1.987% * 0.4012% (0.94 0.02 28.69) = 0.009% HB3 GLN 30 - HN ALA 34 5.11 +/- 0.26 2.415% * 0.1367% (0.32 0.02 1.21) = 0.004% HB3 LYS+ 38 - HN ALA 34 9.16 +/- 0.22 0.070% * 0.2016% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.68 +/- 1.87 0.022% * 0.3941% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.75 +/- 0.47 0.010% * 0.1653% (0.39 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.13 +/- 0.29 0.003% * 0.2662% (0.63 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.19 +/- 0.44 0.002% * 0.3804% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.18 +/- 0.58 0.002% * 0.3325% (0.78 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.08 +/- 0.19 0.002% * 0.2884% (0.68 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 17.17 +/- 0.64 0.002% * 0.4021% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.69 +/- 0.44 0.002% * 0.2541% (0.60 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.69 +/- 1.01 0.003% * 0.1118% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.99 +/- 0.41 0.001% * 0.3073% (0.72 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.34 +/- 0.43 0.001% * 0.3317% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.30 +/- 0.41 0.001% * 0.3220% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.08 +/- 0.46 0.000% * 0.3488% (0.82 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 21.76 +/- 0.57 0.000% * 0.3359% (0.79 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.53 +/- 1.18 0.000% * 0.3259% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 24.17 +/- 0.32 0.000% * 0.2541% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.94 +/- 0.32 0.000% * 0.2439% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 28.05 +/- 0.38 0.000% * 0.3073% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 30.08 +/- 0.42 0.000% * 0.2777% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.30 +/- 0.45 0.000% * 0.0924% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.91 +/- 0.41 0.000% * 0.0620% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.51 +/- 0.37 0.000% * 0.0513% (0.12 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 3.83, residual support = 26.1: O QB ALA 34 - HN ALA 34 2.01 +/- 0.07 99.689% * 91.9053% (0.24 3.83 26.09) = 99.996% kept QG2 THR 23 - HN LEU 80 5.75 +/- 0.75 0.255% * 1.2161% (0.61 0.02 10.23) = 0.003% QG2 THR 77 - HN LEU 80 7.87 +/- 0.42 0.030% * 1.5053% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 34 8.30 +/- 0.20 0.021% * 0.2398% (0.12 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.01 +/- 1.08 0.002% * 1.0055% (0.51 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.73 +/- 0.22 0.002% * 0.7728% (0.39 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 14.73 +/- 0.31 0.001% * 0.5802% (0.29 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.25 +/- 0.37 0.000% * 1.2446% (0.63 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.23 +/- 0.34 0.001% * 0.3292% (0.17 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 17.15 +/- 0.31 0.000% * 0.6390% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.25 +/- 0.29 0.000% * 0.2722% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 25.00 +/- 0.43 0.000% * 0.2901% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.43, 8.09, 121.65 ppm): 28 chemical-shift based assignments, quality = 0.666, support = 6.51, residual support = 81.3: HG LEU 80 - HN LEU 80 3.34 +/- 0.60 59.682% * 71.4698% (0.76 6.51 81.28) = 81.411% kept O HB2 LEU 80 - HN LEU 80 3.61 +/- 0.47 39.444% * 24.6891% (0.26 6.48 81.28) = 18.587% kept HG LEU 73 - HN ALA 34 7.57 +/- 0.39 0.499% * 0.1893% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - HN ALA 34 9.60 +/- 0.76 0.120% * 0.1557% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.43 +/- 0.75 0.081% * 0.0773% (0.27 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.32 +/- 0.34 0.016% * 0.2290% (0.79 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.49 +/- 0.76 0.014% * 0.2261% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 10.54 +/- 0.53 0.065% * 0.0423% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 14.20 +/- 1.38 0.014% * 0.1646% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 14.74 +/- 0.82 0.011% * 0.1815% (0.63 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.57 +/- 0.36 0.006% * 0.1883% (0.65 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 15.88 +/- 0.38 0.005% * 0.2095% (0.72 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 17.10 +/- 0.39 0.003% * 0.2593% (0.89 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.75 +/- 0.40 0.004% * 0.2144% (0.74 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 15.15 +/- 0.69 0.008% * 0.0630% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 18.34 +/- 0.58 0.002% * 0.2187% (0.75 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 15.06 +/- 0.91 0.008% * 0.0565% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.65 +/- 0.49 0.009% * 0.0350% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.07 +/- 0.42 0.001% * 0.1732% (0.60 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 23.23 +/- 0.65 0.001% * 0.2735% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 24.28 +/- 0.55 0.000% * 0.2645% (0.91 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 20.88 +/- 1.20 0.001% * 0.0935% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 23.83 +/- 0.58 0.000% * 0.1990% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 21.77 +/- 0.66 0.001% * 0.0935% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.09 +/- 1.32 0.002% * 0.0397% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.16 +/- 0.62 0.001% * 0.0773% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 24.41 +/- 0.66 0.000% * 0.0683% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.57 +/- 1.04 0.000% * 0.0480% (0.17 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.757, support = 0.764, residual support = 8.89: QG1 VAL 41 - HN ALA 34 4.36 +/- 0.14 76.603% * 47.9462% (0.78 0.75 9.38) = 91.863% kept HG LEU 31 - HN ALA 34 6.42 +/- 0.32 7.909% * 39.7511% (0.51 0.96 3.51) = 7.864% kept QD2 LEU 73 - HN ALA 34 6.36 +/- 0.59 9.201% * 0.6237% (0.38 0.02 0.02) = 0.144% QG1 VAL 43 - HN ALA 34 8.53 +/- 0.94 1.616% * 1.1829% (0.72 0.02 0.02) = 0.048% QG2 THR 46 - HN LEU 80 8.70 +/- 0.41 1.267% * 0.9400% (0.57 0.02 0.02) = 0.030% QG1 VAL 43 - HN LEU 80 10.40 +/- 0.50 0.451% * 1.4307% (0.87 0.02 0.02) = 0.016% QD1 ILE 19 - HN ALA 34 8.35 +/- 0.63 1.794% * 0.3563% (0.22 0.02 0.02) = 0.016% QD2 LEU 73 - HN LEU 80 11.34 +/- 0.42 0.261% * 0.7544% (0.46 0.02 0.02) = 0.005% HG LEU 31 - HN LEU 80 12.14 +/- 0.69 0.178% * 1.0026% (0.61 0.02 0.02) = 0.004% QG2 VAL 18 - HN ALA 34 12.57 +/- 0.43 0.139% * 0.9305% (0.57 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 14.69 +/- 0.27 0.053% * 1.5464% (0.94 0.02 0.02) = 0.002% QG2 VAL 18 - HN LEU 80 14.19 +/- 0.36 0.066% * 1.1254% (0.69 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 11.02 +/- 0.60 0.310% * 0.2244% (0.14 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 13.39 +/- 0.45 0.093% * 0.4309% (0.26 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.59 +/- 0.58 0.026% * 0.7772% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 17.75 +/- 0.35 0.017% * 0.3865% (0.24 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 19.66 +/- 0.60 0.009% * 0.2714% (0.17 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 20.64 +/- 0.29 0.007% * 0.3195% (0.20 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.37, residual support = 81.3: QD2 LEU 80 - HN LEU 80 2.46 +/- 0.86 94.563% * 97.0989% (0.85 6.37 81.28) = 99.989% kept QD1 LEU 73 - HN ALA 34 5.51 +/- 0.21 2.675% * 0.2754% (0.77 0.02 0.02) = 0.008% QG1 VAL 83 - HN LEU 80 5.58 +/- 0.21 2.533% * 0.0847% (0.24 0.02 0.02) = 0.002% QD1 LEU 73 - HN LEU 80 9.86 +/- 0.26 0.077% * 0.3330% (0.93 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 10.52 +/- 0.46 0.057% * 0.1930% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.16 +/- 0.69 0.038% * 0.2519% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 14.09 +/- 0.48 0.010% * 0.2754% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.46 +/- 0.57 0.030% * 0.0700% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.47 +/- 0.94 0.009% * 0.1259% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 17.00 +/- 0.37 0.003% * 0.3330% (0.93 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.30 +/- 0.33 0.001% * 0.2593% (0.72 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.97 +/- 0.39 0.001% * 0.3136% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 19.98 +/- 0.38 0.001% * 0.2334% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 19.05 +/- 0.42 0.002% * 0.1523% (0.42 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.157, residual support = 0.314: QG1 VAL 75 - HN LEU 80 4.93 +/- 0.89 99.063% * 79.8646% (0.46 0.16 0.31) = 99.904% kept QG1 VAL 75 - HN ALA 34 12.46 +/- 0.35 0.830% * 8.3862% (0.38 0.02 0.02) = 0.088% QD1 LEU 115 - HN LEU 80 18.59 +/- 0.44 0.063% * 6.4315% (0.29 0.02 0.02) = 0.005% QD1 LEU 115 - HN ALA 34 19.81 +/- 0.49 0.043% * 5.3177% (0.24 0.02 0.02) = 0.003% Distance limit 4.63 A violated in 6 structures by 0.40 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.626, support = 3.63, residual support = 26.1: O HA ALA 34 - HN ALA 34 2.77 +/- 0.01 97.286% * 92.1135% (0.63 3.63 26.09) = 99.992% kept HA LYS+ 81 - HN LEU 80 5.32 +/- 0.08 1.957% * 0.2367% (0.29 0.02 28.69) = 0.005% HA ASN 28 - HN ALA 34 7.44 +/- 0.14 0.263% * 0.5997% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.14 +/- 0.06 0.335% * 0.1411% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 10.02 +/- 1.74 0.067% * 0.3845% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 11.90 +/- 0.29 0.016% * 0.7254% (0.89 0.02 0.68) = 0.000% HA THR 26 - HN ALA 34 9.91 +/- 0.28 0.048% * 0.1110% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 11.09 +/- 0.18 0.024% * 0.1343% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 19.76 +/- 0.36 0.001% * 0.6140% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.40 +/- 2.33 0.001% * 0.4651% (0.57 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 21.44 +/- 0.49 0.000% * 0.6405% (0.79 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.75 +/- 0.26 0.000% * 0.5852% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.66 +/- 0.36 0.000% * 0.7078% (0.87 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 19.80 +/- 0.41 0.001% * 0.1957% (0.24 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 24.33 +/- 0.72 0.000% * 0.4604% (0.57 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.68 +/- 0.45 0.000% * 0.3438% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.95 +/- 0.36 0.000% * 0.2842% (0.35 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 28.32 +/- 0.41 0.000% * 0.5296% (0.65 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.81 +/- 0.35 0.000% * 0.1707% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 34.15 +/- 0.56 0.000% * 0.5568% (0.69 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 1.22, residual support = 3.51: HA LEU 31 - HN ALA 34 3.35 +/- 0.09 98.213% * 96.3836% (0.60 1.22 3.51) = 99.982% kept HA THR 77 - HN LEU 80 6.73 +/- 0.48 1.773% * 0.9362% (0.36 0.02 0.02) = 0.018% HA LEU 31 - HN LEU 80 15.16 +/- 0.30 0.012% * 1.9062% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 19.85 +/- 0.33 0.002% * 0.7740% (0.29 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.619, support = 4.45, residual support = 35.3: QE LYS+ 33 - HN ALA 34 4.71 +/- 0.23 58.771% * 44.2842% (0.60 5.13 47.39) = 73.936% kept HB2 ASP- 76 - HN LEU 80 5.30 +/- 0.36 31.060% * 20.6518% (0.57 2.49 1.10) = 18.222% kept HB2 ASP- 78 - HN LEU 80 6.62 +/- 0.45 8.220% * 33.5503% (0.93 2.51 0.65) = 7.835% kept HB2 ASN 28 - HN ALA 34 9.50 +/- 0.23 0.870% * 0.1460% (0.51 0.02 0.02) = 0.004% HB2 ASN 28 - HN LEU 80 11.56 +/- 0.48 0.271% * 0.1766% (0.61 0.02 0.68) = 0.001% HB2 ASP- 86 - HN LEU 80 10.25 +/- 0.21 0.543% * 0.0759% (0.26 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 12.79 +/- 0.98 0.164% * 0.1099% (0.38 0.02 0.02) = 0.001% QE LYS+ 33 - HN LEU 80 17.80 +/- 1.31 0.021% * 0.2086% (0.72 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.86 +/- 0.56 0.041% * 0.0628% (0.22 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.74 +/- 0.49 0.015% * 0.1369% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.94 +/- 0.78 0.014% * 0.1099% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 22.54 +/- 0.45 0.005% * 0.2213% (0.77 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 22.88 +/- 0.95 0.005% * 0.1329% (0.46 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.73 +/- 0.64 0.002% * 0.1329% (0.46 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.19, residual support = 47.2: HB2 GLU- 79 - HN LEU 80 3.33 +/- 0.43 98.770% * 95.1327% (0.46 5.19 47.15) = 99.997% kept HG3 GLU- 36 - HN ALA 34 7.35 +/- 0.65 1.117% * 0.2125% (0.27 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 11.49 +/- 0.28 0.070% * 0.7385% (0.93 0.02 0.02) = 0.001% HG3 GLU- 25 - HN ALA 34 14.76 +/- 0.25 0.015% * 0.6106% (0.77 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.73 +/- 0.62 0.007% * 0.6535% (0.82 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.23 +/- 2.22 0.009% * 0.2570% (0.32 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 18.71 +/- 0.41 0.004% * 0.3032% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.58 +/- 0.49 0.002% * 0.3097% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.68 +/- 0.37 0.002% * 0.2561% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.38 +/- 0.45 0.001% * 0.2828% (0.36 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.85 +/- 0.45 0.001% * 0.2570% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.99 +/- 0.29 0.000% * 0.5403% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.78 +/- 0.38 0.001% * 0.2338% (0.29 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.87 +/- 1.05 0.001% * 0.2125% (0.27 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.782, support = 6.84, residual support = 47.4: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.00 73.062% * 95.9256% (0.78 6.85 47.39) = 99.963% kept HA GLN 32 - HN ALA 34 4.88 +/- 0.04 12.410% * 0.0779% (0.22 0.02 0.02) = 0.014% HB2 SER 37 - HN ALA 34 5.28 +/- 0.77 11.052% * 0.0624% (0.17 0.02 0.83) = 0.010% HB2 SER 82 - HN LEU 80 7.11 +/- 0.59 1.515% * 0.3040% (0.85 0.02 0.11) = 0.007% HA GLU- 29 - HN ALA 34 7.02 +/- 0.28 1.437% * 0.2705% (0.75 0.02 0.02) = 0.006% HA VAL 70 - HN ALA 34 9.10 +/- 0.39 0.311% * 0.2431% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 11.45 +/- 0.53 0.079% * 0.1783% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.27 +/- 0.52 0.051% * 0.2651% (0.74 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.53 +/- 0.20 0.018% * 0.3271% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.17 +/- 0.31 0.009% * 0.3206% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.55 +/- 0.36 0.027% * 0.1046% (0.29 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 19.82 +/- 0.35 0.003% * 0.3390% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.08 +/- 1.03 0.004% * 0.2513% (0.70 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.28 +/- 0.70 0.009% * 0.0523% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 17.88 +/- 0.37 0.005% * 0.0942% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.91 +/- 0.33 0.002% * 0.2940% (0.82 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 20.98 +/- 0.36 0.002% * 0.0865% (0.24 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.97 +/- 0.34 0.001% * 0.2431% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.69 +/- 0.40 0.000% * 0.2940% (0.82 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.52 +/- 0.60 0.001% * 0.1474% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 22.53 +/- 0.81 0.001% * 0.0755% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.76 +/- 0.63 0.000% * 0.0432% (0.12 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.293, support = 0.0183, residual support = 0.739: HN GLN 30 - HN ALA 34 5.85 +/- 0.17 81.054% * 5.3388% (0.17 0.02 1.21) = 60.535% kept HN GLU- 29 - HN ALA 34 8.04 +/- 0.19 11.975% * 18.4898% (0.61 0.02 0.02) = 30.973% kept HN ASP- 86 - HN LEU 80 9.52 +/- 0.15 4.401% * 6.0789% (0.20 0.02 0.02) = 3.742% HN GLU- 29 - HN LEU 80 11.81 +/- 0.20 1.225% * 16.5608% (0.54 0.02 0.02) = 2.839% HN VAL 18 - HN ALA 34 14.77 +/- 0.51 0.320% * 22.1363% (0.72 0.02 0.02) = 0.992% HN GLN 30 - HN LEU 80 12.60 +/- 0.26 0.824% * 4.7818% (0.16 0.02 0.02) = 0.551% HN VAL 18 - HN LEU 80 17.97 +/- 0.34 0.097% * 19.8269% (0.65 0.02 0.02) = 0.269% T HN ASP- 86 - HN ALA 34 17.78 +/- 0.53 0.104% * 6.7869% (0.22 0.02 0.02) = 0.099% Distance limit 4.01 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.193, support = 0.0177, residual support = 0.688: HN GLN 30 - HN ALA 34 5.85 +/- 0.17 81.054% * 3.7410% (0.11 0.02 1.21) = 56.297% kept HN GLU- 29 - HN ALA 34 8.04 +/- 0.19 11.975% * 14.5433% (0.41 0.02 0.02) = 32.333% kept HN ASP- 86 - HN LEU 80 9.52 +/- 0.15 4.401% * 5.8551% (0.17 0.02 0.02) = 4.784% HN GLU- 29 - HN LEU 80 11.81 +/- 0.20 1.225% * 17.5897% (0.50 0.02 0.02) = 4.002% HN VAL 18 - HN ALA 34 14.77 +/- 0.51 0.320% * 22.1344% (0.63 0.02 0.02) = 1.316% HN GLN 30 - HN LEU 80 12.60 +/- 0.26 0.824% * 4.5246% (0.13 0.02 0.02) = 0.692% HN VAL 18 - HN LEU 80 17.97 +/- 0.34 0.097% * 26.7708% (0.76 0.02 0.02) = 0.482% T HN ASP- 86 - HN ALA 34 17.78 +/- 0.53 0.104% * 4.8411% (0.14 0.02 0.02) = 0.094% Distance limit 4.01 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.96, residual support = 18.4: T HN ASN 35 - HN ALA 34 2.67 +/- 0.04 99.991% * 96.8666% (0.54 3.96 18.43) = 100.000% kept HN PHE 97 - HN ALA 34 13.95 +/- 0.18 0.005% * 0.2198% (0.24 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 18.15 +/- 2.35 0.001% * 0.7107% (0.78 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 18.87 +/- 0.31 0.001% * 0.5917% (0.65 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.80 +/- 0.31 0.001% * 0.2659% (0.29 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 29.29 +/- 2.11 0.000% * 0.8595% (0.94 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.46 +/- 0.40 0.000% * 0.2659% (0.29 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.06 +/- 0.30 0.000% * 0.2198% (0.24 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 4.77, residual support = 28.7: HN LYS+ 81 - HN LEU 80 3.27 +/- 0.43 99.328% * 98.5451% (0.94 4.77 28.69) = 99.999% kept HE3 TRP 27 - HN LEU 80 9.15 +/- 0.57 0.296% * 0.0643% (0.15 0.02 5.59) = 0.000% HE3 TRP 27 - HN ALA 34 8.94 +/- 0.39 0.330% * 0.0532% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.66 +/- 0.36 0.017% * 0.3738% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 14.16 +/- 0.30 0.020% * 0.3091% (0.70 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.48 +/- 0.53 0.003% * 0.3416% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.86 +/- 0.35 0.005% * 0.1417% (0.32 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 24.54 +/- 0.32 0.001% * 0.1714% (0.39 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.619, support = 1.86, residual support = 4.37: HG2 LYS+ 111 - HN GLU- 114 5.17 +/- 0.17 61.204% * 65.8562% (0.73 1.62 5.14) = 81.346% kept HB2 LYS+ 112 - HN GLU- 114 5.63 +/- 0.10 36.873% * 25.0251% (0.15 2.90 1.01) = 18.623% kept HB3 PRO 93 - HN GLU- 114 10.52 +/- 0.47 0.908% * 0.8558% (0.76 0.02 0.02) = 0.016% HB3 ASP- 44 - HN GLU- 114 13.20 +/- 0.38 0.226% * 1.1198% (1.00 0.02 0.02) = 0.005% HB2 LEU 63 - HN GLU- 114 13.39 +/- 0.57 0.213% * 1.0976% (0.98 0.02 0.02) = 0.005% HG3 LYS+ 106 - HN GLU- 114 12.13 +/- 0.45 0.383% * 0.2493% (0.22 0.02 0.02) = 0.002% QB ALA 84 - HN GLU- 114 16.11 +/- 0.31 0.068% * 0.8967% (0.80 0.02 0.02) = 0.001% QB ALA 124 - HN GLU- 114 17.04 +/- 0.34 0.049% * 1.0807% (0.97 0.02 0.02) = 0.001% HG LEU 98 - HN GLU- 114 17.13 +/- 0.80 0.049% * 1.0043% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - HN GLU- 114 22.56 +/- 1.28 0.010% * 1.0337% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLU- 114 21.98 +/- 0.29 0.011% * 0.5021% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 25.74 +/- 0.51 0.004% * 0.8967% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 28.09 +/- 0.57 0.002% * 0.3820% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 777 with multiple volume contributions : 186 eliminated by violation filter : 51 Peaks: selected : 1094 without assignment : 63 with assignment : 1031 with unique assignment : 859 with multiple assignment : 172 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 902 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.7 HN ALA 57 3.9 HN ASP- 62 2.7 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.615, support = 3.34, residual support = 45.8: O T HB2 GLU- 14 - HA GLU- 14 2.71 +/- 0.18 85.383% * 21.9790% (0.39 2.96 45.81) = 63.192% kept * O T HG2 MET 11 - HA MET 11 3.82 +/- 0.46 14.396% * 75.9285% (1.00 4.00 45.71) = 36.807% kept T HG2 MET 11 - HA GLU- 14 10.22 +/- 1.87 0.141% * 0.1490% (0.39 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 10.15 +/- 1.24 0.043% * 0.3788% (1.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 10.39 +/- 1.11 0.032% * 0.0414% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 15.13 +/- 2.07 0.004% * 0.1056% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.23 +/- 0.32 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 31.32 +/- 1.81 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.40 +/- 0.58 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.24 +/- 0.58 0.000% * 0.0612% (0.16 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.31 +/- 2.09 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.11 +/- 1.58 0.000% * 0.1561% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 28.96 +/- 0.51 0.000% * 0.0261% (0.07 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 37.52 +/- 2.11 0.000% * 0.0665% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 30.99 +/- 0.50 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 38.95 +/- 1.50 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 5 (1.92, 4.29, 56.56 ppm): 14 chemical-shift based assignments, quality = 0.798, support = 3.66, residual support = 45.7: * O T HG3 MET 11 - HA MET 11 3.24 +/- 0.65 36.537% * 77.2598% (1.00 4.00 45.71) = 67.869% kept O T HB3 GLU- 14 - HA GLU- 14 2.85 +/- 0.20 63.027% * 21.2028% (0.37 2.96 45.81) = 32.130% kept T HG3 MET 11 - HA GLU- 14 10.31 +/- 1.76 0.372% * 0.1516% (0.39 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 10.46 +/- 1.62 0.055% * 0.3654% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 13.96 +/- 1.00 0.005% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 16.29 +/- 1.22 0.002% * 0.0468% (0.12 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.93 +/- 2.18 0.000% * 0.1192% (0.31 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 21.12 +/- 2.29 0.001% * 0.0677% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.63 +/- 0.71 0.000% * 0.1041% (0.27 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.54 +/- 0.33 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 30.54 +/- 1.61 0.000% * 0.2654% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.45 +/- 1.86 0.000% * 0.1732% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 29.89 +/- 0.98 0.000% * 0.0421% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 38.58 +/- 2.24 0.000% * 0.1074% (0.28 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.655, support = 3.55, residual support = 44.1: * O T HA MET 11 - HG2 MET 11 3.82 +/- 0.46 13.974% * 64.9081% (1.00 4.00 45.71) = 56.995% kept O T HA GLU- 14 - HB2 GLU- 14 2.71 +/- 0.18 81.704% * 7.3874% (0.15 2.96 45.81) = 37.927% kept HA ALA 12 - HG2 MET 11 5.02 +/- 0.91 3.298% * 24.4837% (0.53 2.87 12.63) = 5.075% kept HA ALA 12 - HB2 GLU- 14 7.06 +/- 1.06 0.469% * 0.0639% (0.20 0.02 0.02) = 0.002% T HA GLU- 14 - HG2 MET 11 10.22 +/- 1.87 0.133% * 0.1334% (0.41 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 10.15 +/- 1.24 0.041% * 0.1215% (0.37 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 6.99 +/- 0.37 0.327% * 0.0118% (0.04 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 9.62 +/- 0.06 0.042% * 0.0048% (0.01 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 19.68 +/- 3.39 0.001% * 0.1580% (0.49 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 15.36 +/- 1.55 0.003% * 0.0592% (0.18 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.62 +/- 0.27 0.002% * 0.0313% (0.10 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.28 +/- 0.85 0.000% * 0.1213% (0.37 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.32 +/- 0.40 0.002% * 0.0308% (0.09 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.13 +/- 2.70 0.000% * 0.3238% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.55 +/- 1.25 0.000% * 0.1122% (0.35 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.78 +/- 2.93 0.000% * 0.2996% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 24.37 +/- 1.05 0.000% * 0.0688% (0.21 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 27.00 +/- 0.90 0.000% * 0.1191% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 33.15 +/- 3.40 0.000% * 0.1837% (0.57 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.54 +/- 3.08 0.000% * 0.3181% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 21.31 +/- 0.90 0.000% * 0.0188% (0.06 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.48 +/- 0.63 0.000% * 0.0308% (0.09 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.35 +/- 1.16 0.000% * 0.1191% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 21.87 +/- 0.57 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 28.58 +/- 2.80 0.000% * 0.0501% (0.15 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.63 +/- 2.87 0.000% * 0.3181% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.98 +/- 1.29 0.000% * 0.0592% (0.18 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 26.65 +/- 0.20 0.000% * 0.0290% (0.09 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.94 +/- 2.89 0.000% * 0.1580% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 38.60 +/- 3.29 0.000% * 0.1218% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 30.82 +/- 0.95 0.000% * 0.0456% (0.14 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 27.23 +/- 0.47 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 28.96 +/- 0.51 0.000% * 0.0129% (0.04 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 30.45 +/- 0.40 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 37.52 +/- 2.11 0.000% * 0.0314% (0.10 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 34.80 +/- 1.57 0.000% * 0.0165% (0.05 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.898, support = 3.3, residual support = 45.7: * O T QB MET 11 - HG2 MET 11 2.25 +/- 0.12 56.307% * 80.4260% (1.00 3.31 45.71) = 87.025% kept O T QG GLU- 14 - HB2 GLU- 14 2.38 +/- 0.16 41.137% * 16.4051% (0.21 3.19 45.81) = 12.969% kept T QG GLU- 15 - HB2 GLU- 14 4.99 +/- 1.10 2.451% * 0.1320% (0.27 0.02 1.01) = 0.006% T QG GLU- 14 - HG2 MET 11 10.04 +/- 2.17 0.067% * 0.2749% (0.57 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.20 +/- 1.22 0.021% * 0.1818% (0.37 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.42 +/- 2.02 0.006% * 0.3526% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.97 +/- 0.85 0.002% * 0.0885% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 11.02 +/- 1.11 0.005% * 0.0176% (0.04 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 15.95 +/- 2.61 0.001% * 0.0682% (0.14 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 19.83 +/- 3.60 0.000% * 0.1823% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.67 +/- 2.46 0.000% * 0.2364% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.92 +/- 0.86 0.000% * 0.1103% (0.23 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 15.35 +/- 0.31 0.001% * 0.0285% (0.06 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 14.21 +/- 0.93 0.001% * 0.0145% (0.03 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.86 +/- 2.64 0.000% * 0.2945% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.78 +/- 0.61 0.000% * 0.0193% (0.04 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.86 +/- 0.27 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 21.95 +/- 1.07 0.000% * 0.0453% (0.09 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 19.62 +/- 0.21 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 30.75 +/- 3.27 0.000% * 0.1211% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 26.03 +/- 1.96 0.000% * 0.0748% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 20.33 +/- 0.53 0.000% * 0.0117% (0.02 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 33.54 +/- 2.43 0.000% * 0.1996% (0.41 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 26.77 +/- 1.01 0.000% * 0.0561% (0.12 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 32.54 +/- 2.52 0.000% * 0.1499% (0.31 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 25.05 +/- 0.82 0.000% * 0.0341% (0.07 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 24.52 +/- 1.00 0.000% * 0.0281% (0.06 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.98 +/- 2.83 0.000% * 0.0749% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 37.93 +/- 3.71 0.000% * 0.1823% (0.38 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 30.01 +/- 1.23 0.000% * 0.0682% (0.14 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 26.04 +/- 1.16 0.000% * 0.0266% (0.05 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 33.20 +/- 2.40 0.000% * 0.0470% (0.10 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 37.36 +/- 1.06 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.864, support = 3.79, residual support = 45.7: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.996% * 77.6888% (1.00 4.00 45.71) = 79.008% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.997% * 20.6410% (0.35 3.00 45.81) = 20.992% kept T HB3 GLU- 14 - HG2 MET 11 10.72 +/- 2.07 0.004% * 0.3675% (0.95 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.40 +/- 1.55 0.002% * 0.1455% (0.37 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 10.58 +/- 0.25 0.001% * 0.0168% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 13.24 +/- 1.38 0.000% * 0.0255% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 13.02 +/- 0.89 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 16.66 +/- 1.38 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 21.64 +/- 3.09 0.000% * 0.1199% (0.31 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 21.37 +/- 2.55 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.81 +/- 0.99 0.000% * 0.0999% (0.26 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 23.01 +/- 0.92 0.000% * 0.0652% (0.17 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 30.41 +/- 2.73 0.000% * 0.2668% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 20.05 +/- 0.21 0.000% * 0.0258% (0.07 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 28.81 +/- 2.76 0.000% * 0.1742% (0.45 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 29.82 +/- 1.35 0.000% * 0.0355% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 30.37 +/- 0.81 0.000% * 0.0404% (0.10 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 38.32 +/- 3.28 0.000% * 0.1080% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 26.73 +/- 0.63 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 26.89 +/- 0.44 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 37.26 +/- 2.71 0.000% * 0.0376% (0.10 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.848, support = 3.78, residual support = 43.5: * O T HA MET 11 - HG3 MET 11 3.24 +/- 0.65 34.714% * 65.0151% (1.00 4.00 45.71) = 79.327% kept O T HA GLU- 14 - HB3 GLU- 14 2.85 +/- 0.20 57.148% * 7.0153% (0.15 2.96 45.81) = 14.091% kept HA ALA 12 - HG3 MET 11 4.66 +/- 1.01 7.476% * 25.0386% (0.53 2.93 12.63) = 6.580% kept T HA GLU- 14 - HG3 MET 11 10.31 +/- 1.76 0.356% * 0.1336% (0.41 0.02 0.02) = 0.002% HA ALA 12 - HB3 GLU- 14 7.42 +/- 1.06 0.248% * 0.0607% (0.19 0.02 0.02) = 0.001% T HA MET 11 - HB3 GLU- 14 10.46 +/- 1.62 0.051% * 0.1154% (0.36 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 14.78 +/- 1.28 0.004% * 0.0562% (0.17 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.03 +/- 2.97 0.001% * 0.1582% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.80 +/- 1.19 0.001% * 0.1152% (0.35 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 28.38 +/- 2.34 0.000% * 0.3244% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 22.94 +/- 1.29 0.000% * 0.1065% (0.33 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 30.08 +/- 2.57 0.000% * 0.3001% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 24.13 +/- 1.30 0.000% * 0.0653% (0.20 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 26.64 +/- 1.28 0.000% * 0.1131% (0.35 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 33.17 +/- 3.40 0.000% * 0.1840% (0.57 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 35.67 +/- 2.91 0.000% * 0.3186% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 20.95 +/- 1.21 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 28.90 +/- 1.41 0.000% * 0.1131% (0.35 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 37.77 +/- 2.71 0.000% * 0.3186% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 28.84 +/- 2.47 0.000% * 0.0502% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.51 +/- 1.55 0.000% * 0.0562% (0.17 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 37.06 +/- 2.79 0.000% * 0.1582% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 30.56 +/- 1.30 0.000% * 0.0433% (0.13 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 38.78 +/- 3.04 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.29, 1.92, 30.22 ppm): 22 chemical-shift based assignments, quality = 0.833, support = 3.29, residual support = 45.7: * O T QB MET 11 - HG3 MET 11 2.50 +/- 0.11 40.380% * 81.3561% (1.00 3.31 45.71) = 79.157% kept O T QG GLU- 14 - HB3 GLU- 14 2.38 +/- 0.16 54.945% * 15.7329% (0.20 3.19 45.81) = 20.829% kept T QG GLU- 15 - HB3 GLU- 14 4.55 +/- 1.08 4.513% * 0.1266% (0.26 0.02 1.01) = 0.014% T QB MET 11 - HB3 GLU- 14 9.49 +/- 1.67 0.113% * 0.1744% (0.36 0.02 0.02) = 0.000% T QG GLU- 14 - HG3 MET 11 10.04 +/- 1.94 0.036% * 0.2781% (0.57 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.67 +/- 1.75 0.007% * 0.3567% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.47 +/- 1.06 0.003% * 0.0849% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 15.53 +/- 2.60 0.001% * 0.0655% (0.13 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 19.93 +/- 3.58 0.000% * 0.1844% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 17.48 +/- 1.20 0.000% * 0.1058% (0.22 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 20.94 +/- 2.07 0.000% * 0.2391% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 26.10 +/- 2.33 0.000% * 0.2979% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 21.71 +/- 1.29 0.000% * 0.0435% (0.09 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 25.62 +/- 1.82 0.000% * 0.0717% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 30.78 +/- 3.26 0.000% * 0.1225% (0.25 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 26.29 +/- 1.14 0.000% * 0.0538% (0.11 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 33.66 +/- 2.13 0.000% * 0.2019% (0.41 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 24.01 +/- 1.01 0.000% * 0.0269% (0.05 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 32.86 +/- 2.20 0.000% * 0.1516% (0.31 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 30.37 +/- 2.36 0.000% * 0.0758% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.63 +/- 1.47 0.000% * 0.0655% (0.13 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 38.13 +/- 3.42 0.000% * 0.1844% (0.38 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.864, support = 3.79, residual support = 45.7: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.996% * 77.3690% (1.00 4.00 45.71) = 79.008% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.997% * 20.5560% (0.35 3.00 45.81) = 20.992% kept T HB2 GLU- 14 - HG3 MET 11 10.40 +/- 1.55 0.002% * 0.3860% (1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.72 +/- 2.07 0.004% * 0.1373% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 11.36 +/- 1.18 0.001% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 14.92 +/- 2.66 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 24.26 +/- 1.17 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 31.03 +/- 2.42 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 27.75 +/- 1.19 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 24.53 +/- 1.37 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 36.20 +/- 2.82 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 33.01 +/- 2.35 0.000% * 0.1590% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 29.82 +/- 1.35 0.000% * 0.0241% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 37.26 +/- 2.71 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 30.98 +/- 1.05 0.000% * 0.0186% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 38.94 +/- 2.33 0.000% * 0.0524% (0.14 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.885, support = 3.39, residual support = 45.7: * O T HA MET 11 - QB MET 11 2.33 +/- 0.16 45.787% * 82.7459% (1.00 3.38 45.71) = 86.680% kept O T HA GLU- 14 - QG GLU- 14 2.36 +/- 0.50 51.538% * 11.2869% (0.13 3.46 45.81) = 13.309% kept HA ALA 12 - QB MET 11 4.19 +/- 0.26 1.636% * 0.2574% (0.53 0.02 12.63) = 0.010% T HA GLU- 14 - QG GLU- 15 4.75 +/- 0.58 0.840% * 0.0485% (0.10 0.02 1.01) = 0.001% HA ALA 12 - QG GLU- 14 7.17 +/- 0.79 0.077% * 0.0835% (0.17 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.11 +/- 1.22 0.030% * 0.2011% (0.41 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.97 +/- 1.56 0.034% * 0.1587% (0.32 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 9.17 +/- 1.14 0.019% * 0.0574% (0.12 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 9.25 +/- 1.16 0.018% * 0.0620% (0.13 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.54 +/- 1.19 0.004% * 0.1179% (0.24 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.19 +/- 1.30 0.009% * 0.0297% (0.06 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 13.78 +/- 1.76 0.002% * 0.0773% (0.16 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 17.57 +/- 2.67 0.000% * 0.2381% (0.49 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.09 +/- 1.04 0.001% * 0.1177% (0.24 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.45 +/- 0.92 0.000% * 0.1584% (0.32 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 16.77 +/- 1.05 0.000% * 0.1089% (0.22 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 19.19 +/- 4.12 0.001% * 0.0610% (0.12 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 20.73 +/- 1.34 0.000% * 0.1465% (0.30 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.23 +/- 1.85 0.000% * 0.4881% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 17.33 +/- 0.40 0.000% * 0.0563% (0.12 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 17.10 +/- 2.63 0.001% * 0.0251% (0.05 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.60 +/- 2.19 0.000% * 0.4516% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 18.73 +/- 3.26 0.000% * 0.0321% (0.07 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 21.07 +/- 1.18 0.000% * 0.0899% (0.18 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.37 +/- 0.99 0.000% * 0.1156% (0.24 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 23.34 +/- 1.08 0.000% * 0.1556% (0.32 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.73 +/- 0.86 0.000% * 0.0182% (0.04 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.18 +/- 1.10 0.000% * 0.0668% (0.14 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 23.86 +/- 1.05 0.000% * 0.1156% (0.24 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 18.25 +/- 0.93 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.61 +/- 1.25 0.000% * 0.1556% (0.32 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 29.63 +/- 2.79 0.000% * 0.2769% (0.57 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.82 +/- 2.35 0.000% * 0.4795% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 22.59 +/- 0.73 0.000% * 0.0608% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.34 +/- 1.08 0.000% * 0.0574% (0.12 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.62 +/- 2.25 0.000% * 0.4795% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.40 +/- 1.39 0.000% * 0.0773% (0.16 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 25.68 +/- 2.09 0.000% * 0.0755% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.95 +/- 2.35 0.000% * 0.2381% (0.49 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 26.61 +/- 0.58 0.000% * 0.0597% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.78 +/- 0.83 0.000% * 0.0297% (0.06 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 26.65 +/- 1.18 0.000% * 0.0596% (0.12 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.06 +/- 0.85 0.000% * 0.0443% (0.09 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 34.61 +/- 2.64 0.000% * 0.1836% (0.38 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 29.02 +/- 0.48 0.000% * 0.0597% (0.12 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.66 +/- 0.46 0.000% * 0.0345% (0.07 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 27.88 +/- 1.14 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.95 +/- 0.80 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.29, 2.29, 36.10 ppm): 4 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.18) kept QG GLU- 15 - QG GLU- 15 (0.18) kept HG3 GLU- 36 - HG3 GLU- 36 (0.05) kept Peak 19 (2.08, 2.29, 36.10 ppm): 32 chemical-shift based assignments, quality = 0.875, support = 3.29, residual support = 45.7: * O T HG2 MET 11 - QB MET 11 2.25 +/- 0.12 56.158% * 73.8479% (1.00 3.31 45.71) = 81.444% kept O T HB2 GLU- 14 - QG GLU- 14 2.38 +/- 0.16 41.058% * 23.0059% (0.32 3.19 45.81) = 18.550% kept T HB2 GLU- 14 - QG GLU- 15 4.99 +/- 1.10 2.449% * 0.1073% (0.24 0.02 1.01) = 0.005% T HG2 MET 11 - QG GLU- 14 10.04 +/- 2.17 0.067% * 0.1447% (0.32 0.02 0.02) = 0.000% T HB2 GLU- 14 - QB MET 11 9.20 +/- 1.22 0.021% * 0.4449% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 6.78 +/- 1.43 0.227% * 0.0299% (0.07 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 11.42 +/- 2.02 0.006% * 0.1075% (0.24 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 13.06 +/- 2.47 0.004% * 0.1240% (0.28 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 10.48 +/- 1.33 0.008% * 0.0402% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 15.95 +/- 2.61 0.001% * 0.0554% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.39 +/- 0.83 0.000% * 0.1054% (0.24 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 19.83 +/- 3.60 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 21.24 +/- 0.89 0.000% * 0.1418% (0.32 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 27.59 +/- 2.19 0.000% * 0.4371% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 19.88 +/- 1.05 0.000% * 0.0442% (0.10 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 23.06 +/- 1.00 0.000% * 0.1054% (0.24 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 24.26 +/- 1.00 0.000% * 0.1418% (0.32 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 21.48 +/- 1.04 0.000% * 0.0595% (0.13 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 18.31 +/- 2.12 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 32.27 +/- 2.37 0.000% * 0.4371% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 29.40 +/- 1.90 0.000% * 0.1833% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 26.04 +/- 1.16 0.000% * 0.0253% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 25.05 +/- 0.82 0.000% * 0.0188% (0.04 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 33.20 +/- 2.40 0.000% * 0.0781% (0.18 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 24.43 +/- 1.08 0.000% * 0.0145% (0.03 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 31.68 +/- 1.25 0.000% * 0.0545% (0.12 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 27.52 +/- 0.86 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 32.67 +/- 0.68 0.000% * 0.0545% (0.12 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 29.01 +/- 0.77 0.000% * 0.0228% (0.05 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 34.59 +/- 1.88 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 30.35 +/- 0.45 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 37.36 +/- 1.06 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.801, support = 3.28, residual support = 45.7: * O T HG3 MET 11 - QB MET 11 2.50 +/- 0.11 40.363% * 75.3762% (1.00 3.31 45.71) = 71.323% kept O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.16 54.923% * 22.2624% (0.31 3.19 45.81) = 28.664% kept T HB3 GLU- 14 - QG GLU- 15 4.55 +/- 1.08 4.512% * 0.1038% (0.23 0.02 1.01) = 0.011% T HB3 GLU- 14 - QB MET 11 9.49 +/- 1.67 0.113% * 0.4305% (0.95 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 10.04 +/- 1.94 0.036% * 0.1477% (0.32 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.67 +/- 1.75 0.007% * 0.1097% (0.24 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 9.99 +/- 1.35 0.016% * 0.0339% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 9.82 +/- 1.24 0.015% * 0.0192% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.52 +/- 1.51 0.006% * 0.0259% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 15.53 +/- 2.60 0.001% * 0.0536% (0.12 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 14.76 +/- 1.50 0.001% * 0.0456% (0.10 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.38 +/- 2.30 0.000% * 0.1405% (0.31 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.86 +/- 1.06 0.000% * 0.0754% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.95 +/- 0.55 0.003% * 0.0099% (0.02 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.14 +/- 1.19 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 19.05 +/- 2.01 0.000% * 0.0797% (0.18 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 19.93 +/- 3.58 0.000% * 0.0567% (0.12 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.83 +/- 1.05 0.000% * 0.1015% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 18.03 +/- 0.80 0.000% * 0.0492% (0.11 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 19.84 +/- 0.90 0.000% * 0.0662% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 27.21 +/- 1.87 0.000% * 0.3126% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.90 +/- 2.21 0.000% * 0.2040% (0.45 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 21.05 +/- 0.36 0.000% * 0.0390% (0.09 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.59 +/- 0.98 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 26.37 +/- 1.12 0.000% * 0.0411% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.32 +/- 2.51 0.000% * 0.1265% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 30.72 +/- 1.38 0.000% * 0.0254% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 32.19 +/- 0.53 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.2: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.01 99.998% * 92.4662% (0.82 2.00 12.24) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 15.75 +/- 2.25 0.001% * 0.9247% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 17.87 +/- 1.83 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 19.28 +/- 1.37 0.000% * 0.8165% (0.72 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.94 +/- 1.33 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.85 +/- 1.49 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 21.09 +/- 1.21 0.000% * 0.4382% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 30.89 +/- 2.10 0.000% * 0.7827% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 29.16 +/- 2.64 0.000% * 0.4019% (0.36 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 27.87 +/- 1.75 0.000% * 0.2718% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.48 +/- 1.31 0.000% * 0.5929% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 36.11 +/- 1.33 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 30.69 +/- 1.12 0.000% * 0.1323% (0.12 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.2: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.01 96.946% * 95.7393% (0.82 2.00 12.24) = 99.988% kept HA MET 11 - QB ALA 12 3.89 +/- 0.25 2.756% * 0.2752% (0.24 0.02 12.63) = 0.008% HA GLU- 14 - QB ALA 12 5.82 +/- 0.63 0.298% * 1.0441% (0.89 0.02 0.02) = 0.003% HA LEU 104 - QB ALA 12 24.03 +/- 1.79 0.000% * 1.0441% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 21.49 +/- 0.95 0.000% * 0.2457% (0.21 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 28.52 +/- 1.75 0.000% * 0.9898% (0.85 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 26.48 +/- 1.63 0.000% * 0.2752% (0.24 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 27.23 +/- 1.19 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 29.03 +/- 1.49 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.915, support = 2.01, residual support = 10.4: * O T QB SER 13 - HA SER 13 2.43 +/- 0.14 74.680% * 57.2617% (1.00 1.93 7.20) = 82.883% kept O T HB3 SER 37 - HA SER 37 2.96 +/- 0.19 24.494% * 36.0464% (0.51 2.41 26.09) = 17.112% kept HB THR 39 - HA SER 37 5.49 +/- 0.35 0.633% * 0.3159% (0.53 0.02 2.56) = 0.004% HD3 PRO 52 - HA THR 46 7.08 +/- 0.32 0.130% * 0.1223% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.46 +/- 0.53 0.023% * 0.3392% (0.57 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.07 +/- 2.99 0.010% * 0.3166% (0.53 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.12 +/- 2.48 0.004% * 0.5604% (0.95 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.21 +/- 2.09 0.003% * 0.5911% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 9.95 +/- 0.32 0.017% * 0.0880% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 14.63 +/- 1.92 0.002% * 0.1647% (0.28 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.14 +/- 0.31 0.001% * 0.2175% (0.37 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.15 +/- 0.34 0.001% * 0.3110% (0.52 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.71 +/- 0.46 0.000% * 0.3578% (0.60 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 23.66 +/- 1.57 0.000% * 0.3586% (0.61 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.79 +/- 0.74 0.000% * 0.3392% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.49 +/- 0.42 0.000% * 0.0997% (0.17 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.34 +/- 0.30 0.000% * 0.1920% (0.32 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.85 +/- 0.74 0.000% * 0.2746% (0.46 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.03 +/- 0.41 0.000% * 0.2995% (0.51 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.84 +/- 0.97 0.000% * 0.3593% (0.61 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.66 +/- 1.96 0.000% * 0.5139% (0.87 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.74 +/- 1.26 0.000% * 0.5604% (0.95 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 32.34 +/- 1.56 0.000% * 0.2021% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 33.53 +/- 0.52 0.000% * 0.1080% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.916, support = 2.02, residual support = 10.6: * O T HA SER 13 - QB SER 13 2.43 +/- 0.14 74.682% * 56.2836% (1.00 1.93 7.20) = 82.220% kept O T HA SER 37 - HB3 SER 37 2.96 +/- 0.19 24.501% * 37.0907% (0.53 2.41 26.09) = 17.776% kept HA GLU- 15 - QB SER 13 6.91 +/- 0.90 0.200% * 0.5823% (1.00 0.02 0.02) = 0.002% HA ASN 35 - HB3 SER 37 5.91 +/- 0.48 0.421% * 0.1212% (0.21 0.02 0.02) = 0.001% HA LEU 40 - HB3 SER 37 7.69 +/- 0.52 0.083% * 0.5149% (0.88 0.02 0.02) = 0.001% HA GLU- 15 - HB3 SER 37 10.80 +/- 0.94 0.011% * 0.5443% (0.93 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 7.94 +/- 0.56 0.069% * 0.0737% (0.13 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.43 +/- 0.96 0.014% * 0.3297% (0.57 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.07 +/- 2.99 0.010% * 0.3297% (0.57 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.12 +/- 2.48 0.004% * 0.5443% (0.93 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.01 +/- 2.15 0.001% * 0.5509% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.91 +/- 0.74 0.002% * 0.3082% (0.53 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.65 +/- 1.27 0.000% * 0.5810% (1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.08 +/- 2.53 0.001% * 0.1296% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.26 +/- 0.69 0.000% * 0.5431% (0.93 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 18.64 +/- 2.28 0.001% * 0.0788% (0.14 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 23.66 +/- 1.57 0.000% * 0.3767% (0.65 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 21.70 +/- 1.54 0.000% * 0.1986% (0.34 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.79 +/- 0.74 0.000% * 0.3521% (0.60 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 21.48 +/- 0.76 0.000% * 0.1857% (0.32 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 24.11 +/- 1.26 0.000% * 0.1452% (0.25 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.50 +/- 0.74 0.000% * 0.1357% (0.23 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.95, support = 3.04, residual support = 45.8: * O T HB2 GLU- 14 - HA GLU- 14 2.71 +/- 0.18 85.379% * 63.8135% (1.00 2.96 45.81) = 91.801% kept O T HG2 MET 11 - HA MET 11 3.82 +/- 0.46 14.395% * 33.7987% (0.39 4.00 45.71) = 8.198% kept T HG2 MET 11 - HA GLU- 14 10.22 +/- 1.87 0.141% * 0.4306% (1.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 10.15 +/- 1.24 0.043% * 0.1694% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 10.39 +/- 1.11 0.032% * 0.1332% (0.31 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 15.13 +/- 2.07 0.004% * 0.0523% (0.12 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.52 +/- 1.23 0.003% * 0.0666% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.23 +/- 0.32 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.40 +/- 0.58 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 19.56 +/- 2.88 0.001% * 0.0261% (0.06 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.24 +/- 0.58 0.000% * 0.1620% (0.38 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 31.32 +/- 1.81 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 28.96 +/- 0.51 0.000% * 0.0666% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.31 +/- 2.09 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.11 +/- 1.58 0.000% * 0.0636% (0.15 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 37.52 +/- 2.11 0.000% * 0.0261% (0.06 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.45, residual support = 45.8: * O T QG GLU- 14 - HA GLU- 14 2.36 +/- 0.50 52.249% * 79.1008% (1.00 3.46 45.81) = 83.695% kept O T QB MET 11 - HA MET 11 2.33 +/- 0.16 46.817% * 17.1890% (0.22 3.38 45.71) = 16.297% kept T QG GLU- 15 - HA GLU- 14 4.75 +/- 0.58 0.859% * 0.4414% (0.97 0.02 1.01) = 0.008% T QB MET 11 - HA GLU- 14 9.11 +/- 1.22 0.031% * 0.2589% (0.57 0.02 0.02) = 0.000% T QG GLU- 14 - HA MET 11 9.97 +/- 1.56 0.036% * 0.1795% (0.39 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.25 +/- 0.43 0.002% * 0.4533% (0.99 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 11.54 +/- 1.19 0.004% * 0.1732% (0.38 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 17.30 +/- 0.46 0.000% * 0.4564% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.05 +/- 1.27 0.001% * 0.1412% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 20.97 +/- 1.21 0.000% * 0.1779% (0.39 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 23.31 +/- 0.54 0.000% * 0.3142% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 26.05 +/- 1.50 0.000% * 0.4414% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 21.32 +/- 3.13 0.000% * 0.0554% (0.12 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 26.15 +/- 1.50 0.000% * 0.1791% (0.39 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 30.59 +/- 1.42 0.000% * 0.1233% (0.27 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 30.16 +/- 1.43 0.000% * 0.1018% (0.22 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 33.55 +/- 1.96 0.000% * 0.1732% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 38.99 +/- 2.71 0.000% * 0.0400% (0.09 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.952, support = 2.82, residual support = 43.6: * O T HA GLU- 14 - HB2 GLU- 14 2.71 +/- 0.18 82.015% * 62.0777% (1.00 2.96 45.81) = 95.236% kept O T HA MET 11 - HG2 MET 11 3.82 +/- 0.46 14.021% * 12.9275% (0.15 4.00 45.71) = 3.390% HA ALA 12 - HG2 MET 11 5.02 +/- 0.91 3.313% * 22.0983% (0.37 2.87 12.63) = 1.369% HA ALA 12 - HB2 GLU- 14 7.06 +/- 1.06 0.471% * 0.4115% (0.98 0.02 0.02) = 0.004% T HA GLU- 14 - HG2 MET 11 10.22 +/- 1.87 0.133% * 0.1572% (0.37 0.02 0.02) = 0.000% T HA MET 11 - HB2 GLU- 14 10.15 +/- 1.24 0.041% * 0.1726% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.28 +/- 0.85 0.000% * 0.1576% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.62 +/- 0.27 0.002% * 0.0232% (0.06 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 24.78 +/- 1.26 0.000% * 0.3362% (0.80 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.32 +/- 0.40 0.002% * 0.0191% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.98 +/- 1.29 0.000% * 0.4161% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.55 +/- 1.25 0.000% * 0.0935% (0.22 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 27.00 +/- 0.90 0.000% * 0.1296% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 30.07 +/- 3.18 0.000% * 0.1259% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.35 +/- 1.16 0.000% * 0.1296% (0.31 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 26.51 +/- 1.24 0.000% * 0.0568% (0.14 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.13 +/- 2.70 0.000% * 0.0590% (0.14 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 27.23 +/- 0.47 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.48 +/- 0.63 0.000% * 0.0191% (0.05 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 27.56 +/- 0.22 0.000% * 0.0494% (0.12 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 28.96 +/- 0.51 0.000% * 0.0617% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.94 +/- 2.89 0.000% * 0.1558% (0.37 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.78 +/- 2.93 0.000% * 0.0350% (0.08 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 26.65 +/- 0.20 0.000% * 0.0137% (0.03 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 24.57 +/- 0.38 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 34.80 +/- 1.57 0.000% * 0.0605% (0.14 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.54 +/- 3.08 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.63 +/- 2.87 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 34.27 +/- 2.77 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 37.52 +/- 2.11 0.000% * 0.0254% (0.06 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 39 (2.08, 2.08, 30.50 ppm): 3 diagonal assignments: * HB2 GLU- 14 - HB2 GLU- 14 (1.00) kept HG2 MET 11 - HG2 MET 11 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 40 (2.27, 2.08, 30.50 ppm): 27 chemical-shift based assignments, quality = 0.817, support = 3.22, residual support = 45.8: * O T QG GLU- 14 - HB2 GLU- 14 2.38 +/- 0.16 41.138% * 78.3229% (1.00 3.19 45.81) = 76.805% kept O T QB MET 11 - HG2 MET 11 2.25 +/- 0.12 56.308% * 17.2595% (0.21 3.31 45.71) = 23.167% kept T QG GLU- 15 - HB2 GLU- 14 4.99 +/- 1.10 2.451% * 0.4744% (0.97 0.02 1.01) = 0.028% T QG GLU- 14 - HG2 MET 11 10.04 +/- 2.17 0.067% * 0.1841% (0.37 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.20 +/- 1.22 0.021% * 0.2783% (0.57 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.42 +/- 2.02 0.006% * 0.1776% (0.36 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.97 +/- 0.85 0.002% * 0.4872% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 13.83 +/- 1.74 0.001% * 0.1517% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 17.92 +/- 0.86 0.000% * 0.4904% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 11.60 +/- 0.94 0.003% * 0.0161% (0.03 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 15.35 +/- 0.31 0.001% * 0.0721% (0.15 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.67 +/- 2.46 0.000% * 0.1824% (0.37 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.86 +/- 0.27 0.000% * 0.0497% (0.10 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.78 +/- 0.61 0.000% * 0.0698% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 26.03 +/- 1.96 0.000% * 0.4744% (0.97 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 24.52 +/- 1.00 0.000% * 0.3376% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 19.62 +/- 0.21 0.000% * 0.0716% (0.15 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.86 +/- 2.64 0.000% * 0.1837% (0.37 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 21.85 +/- 2.96 0.000% * 0.0568% (0.12 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 25.05 +/- 0.82 0.000% * 0.0698% (0.14 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 26.04 +/- 1.16 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.98 +/- 2.83 0.000% * 0.1264% (0.26 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 33.54 +/- 2.43 0.000% * 0.1776% (0.36 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 30.73 +/- 1.25 0.000% * 0.1094% (0.22 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 33.20 +/- 2.40 0.000% * 0.0409% (0.08 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 30.18 +/- 0.57 0.000% * 0.0223% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 38.70 +/- 3.65 0.000% * 0.0410% (0.08 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.91, support = 3.45, residual support = 45.8: * O T HA GLU- 14 - QG GLU- 14 2.36 +/- 0.50 51.550% * 83.7191% (1.00 3.46 45.81) = 89.597% kept O T HA MET 11 - QB MET 11 2.33 +/- 0.16 45.808% * 10.9246% (0.13 3.38 45.71) = 10.389% kept T HA GLU- 14 - QG GLU- 15 4.75 +/- 0.58 0.840% * 0.4259% (0.88 0.02 1.01) = 0.007% HA ALA 12 - QB MET 11 4.19 +/- 0.26 1.636% * 0.1540% (0.32 0.02 12.63) = 0.005% HA ALA 12 - QG GLU- 14 7.17 +/- 0.79 0.077% * 0.4745% (0.98 0.02 0.02) = 0.001% HA ALA 12 - QG GLU- 15 9.25 +/- 1.16 0.018% * 0.4175% (0.86 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.97 +/- 1.56 0.034% * 0.1990% (0.41 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.11 +/- 1.22 0.030% * 0.1571% (0.32 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.54 +/- 1.19 0.004% * 0.1751% (0.36 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.09 +/- 1.04 0.001% * 0.1598% (0.33 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 17.45 +/- 1.09 0.000% * 0.3410% (0.70 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.45 +/- 0.92 0.000% * 0.1817% (0.38 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 16.77 +/- 1.05 0.000% * 0.0948% (0.20 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 21.89 +/- 1.27 0.000% * 0.3876% (0.80 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.34 +/- 1.08 0.000% * 0.4221% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.40 +/- 1.39 0.000% * 0.4798% (0.99 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 20.73 +/- 1.34 0.000% * 0.1078% (0.22 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.37 +/- 0.99 0.000% * 0.1315% (0.27 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 23.34 +/- 1.08 0.000% * 0.1494% (0.31 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 20.61 +/- 1.10 0.000% * 0.0576% (0.12 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 23.86 +/- 1.05 0.000% * 0.1315% (0.27 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.61 +/- 1.25 0.000% * 0.1494% (0.31 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 23.18 +/- 1.37 0.000% * 0.0655% (0.14 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 26.87 +/- 2.37 0.000% * 0.1258% (0.26 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.23 +/- 1.85 0.000% * 0.0590% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.95 +/- 2.35 0.000% * 0.1557% (0.32 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.60 +/- 2.19 0.000% * 0.0350% (0.07 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.82 +/- 2.35 0.000% * 0.0485% (0.10 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.62 +/- 2.25 0.000% * 0.0485% (0.10 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 30.60 +/- 2.12 0.000% * 0.0213% (0.04 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.868, support = 3.21, residual support = 45.8: * O T HB3 GLU- 14 - QG GLU- 14 2.38 +/- 0.16 54.938% * 73.3940% (1.00 3.19 45.81) = 80.974% kept O T HG3 MET 11 - QB MET 11 2.50 +/- 0.11 40.374% * 23.4183% (0.31 3.31 45.71) = 18.988% kept T HB3 GLU- 14 - QG GLU- 15 4.55 +/- 1.08 4.513% * 0.4053% (0.88 0.02 1.01) = 0.037% T HB3 GLU- 14 - QB MET 11 9.49 +/- 1.67 0.113% * 0.1495% (0.32 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 14 10.04 +/- 1.94 0.036% * 0.4357% (0.95 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 9.99 +/- 1.35 0.016% * 0.1973% (0.43 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.67 +/- 1.75 0.007% * 0.3834% (0.83 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 14.76 +/- 1.50 0.001% * 0.2242% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.86 +/- 1.06 0.000% * 0.3515% (0.76 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.83 +/- 1.05 0.000% * 0.3995% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 18.03 +/- 0.80 0.000% * 0.1127% (0.24 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 19.84 +/- 0.90 0.000% * 0.1281% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.38 +/- 2.30 0.000% * 0.0728% (0.16 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 27.21 +/- 1.87 0.000% * 0.1297% (0.28 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.59 +/- 0.98 0.000% * 0.0625% (0.14 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 26.37 +/- 1.12 0.000% * 0.0711% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.90 +/- 2.21 0.000% * 0.0416% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.32 +/- 2.51 0.000% * 0.0231% (0.05 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 2.02, residual support = 9.67: * O T QG GLU- 15 - HA GLU- 15 2.45 +/- 0.47 96.036% * 89.7030% (1.00 2.02 9.67) = 99.961% kept T QG GLU- 14 - HA GLU- 15 4.54 +/- 0.52 3.725% * 0.8563% (0.97 0.02 1.01) = 0.037% HB3 PHE 72 - HA GLU- 15 8.22 +/- 0.33 0.118% * 0.8191% (0.92 0.02 0.02) = 0.001% HB3 PHE 72 - HA LEU 40 10.47 +/- 0.30 0.027% * 0.6624% (0.75 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 10.81 +/- 1.12 0.021% * 0.7175% (0.81 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.78 +/- 1.37 0.015% * 0.6443% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.62 +/- 0.32 0.006% * 0.8697% (0.98 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.38 +/- 0.44 0.007% * 0.7033% (0.79 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 15.30 +/- 1.45 0.003% * 0.6925% (0.78 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 13.48 +/- 0.76 0.008% * 0.1756% (0.20 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 12.64 +/- 0.95 0.007% * 0.1645% (0.19 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 15.58 +/- 0.46 0.003% * 0.3775% (0.43 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 19.05 +/- 0.69 0.001% * 0.6224% (0.70 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 15.04 +/- 0.38 0.003% * 0.1519% (0.17 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 16.02 +/- 1.93 0.003% * 0.1588% (0.18 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 20.32 +/- 2.30 0.001% * 0.5210% (0.59 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 15.67 +/- 0.38 0.002% * 0.1420% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 19.47 +/- 0.65 0.001% * 0.4668% (0.53 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.42 +/- 0.15 0.010% * 0.0326% (0.04 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 22.97 +/- 1.35 0.000% * 0.7696% (0.87 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.84 +/- 0.50 0.001% * 0.1612% (0.18 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 20.68 +/- 2.70 0.001% * 0.1195% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 20.45 +/- 1.03 0.001% * 0.1427% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 22.79 +/- 0.42 0.000% * 0.0865% (0.10 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.31 +/- 0.60 0.000% * 0.0971% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 26.82 +/- 1.04 0.000% * 0.1201% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.12 +/- 0.83 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 9.67: * O T QB GLU- 15 - HA GLU- 15 2.44 +/- 0.14 89.856% * 91.5754% (1.00 3.00 9.67) = 99.993% kept T HB2 GLN 17 - HA GLU- 15 6.10 +/- 0.16 0.382% * 0.6105% (1.00 0.02 0.79) = 0.003% HB3 GLU- 100 - HA ASN 35 4.45 +/- 1.18 9.228% * 0.0252% (0.04 0.02 0.02) = 0.003% HB ILE 19 - HA GLU- 15 7.02 +/- 0.24 0.166% * 0.3456% (0.57 0.02 0.02) = 0.001% T HB3 PRO 68 - HA GLU- 15 8.18 +/- 1.00 0.078% * 0.4889% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 7.69 +/- 0.67 0.109% * 0.1099% (0.18 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.48 +/- 1.10 0.032% * 0.2510% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 10.26 +/- 0.67 0.018% * 0.2972% (0.49 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 11.16 +/- 1.02 0.011% * 0.4937% (0.81 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.50 +/- 0.72 0.027% * 0.1069% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.20 +/- 0.48 0.018% * 0.0865% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.45 +/- 0.26 0.005% * 0.2795% (0.46 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.55 +/- 0.35 0.003% * 0.3953% (0.65 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 12.39 +/- 0.37 0.006% * 0.2030% (0.33 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 13.60 +/- 1.04 0.004% * 0.2403% (0.39 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 9.26 +/- 0.36 0.032% * 0.0198% (0.03 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 15.97 +/- 0.32 0.001% * 0.4937% (0.81 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.04 +/- 0.38 0.011% * 0.0465% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 15.42 +/- 0.47 0.001% * 0.3194% (0.52 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 13.34 +/- 1.06 0.004% * 0.1132% (0.19 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 18.68 +/- 0.82 0.000% * 0.5775% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 14.14 +/- 0.37 0.002% * 0.0641% (0.10 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.63 +/- 0.63 0.000% * 0.4670% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.00 +/- 0.60 0.000% * 0.4893% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.22 +/- 0.54 0.001% * 0.1071% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 16.86 +/- 0.39 0.001% * 0.0865% (0.14 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 18.35 +/- 1.35 0.001% * 0.1359% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.03 +/- 0.75 0.000% * 0.3949% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 18.68 +/- 0.42 0.000% * 0.0906% (0.15 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.66 +/- 0.56 0.000% * 0.1132% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 26.92 +/- 0.55 0.000% * 0.6051% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 21.14 +/- 0.58 0.000% * 0.1069% (0.18 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 19.21 +/- 1.14 0.000% * 0.0551% (0.09 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 20.80 +/- 0.50 0.000% * 0.0732% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 26.82 +/- 0.63 0.000% * 0.1122% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 24.24 +/- 0.38 0.000% * 0.0198% (0.03 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.999, support = 2.02, residual support = 9.67: * O T HA GLU- 15 - QG GLU- 15 2.45 +/- 0.47 91.465% * 88.4904% (1.00 2.02 9.67) = 99.924% kept T HA GLU- 15 - QG GLU- 14 4.54 +/- 0.52 3.275% * 0.7701% (0.88 0.02 1.01) = 0.031% HA SER 13 - QG GLU- 14 5.19 +/- 0.59 2.628% * 0.7701% (0.88 0.02 6.67) = 0.025% HA SER 13 - QG GLU- 15 6.55 +/- 1.00 1.389% * 0.8753% (1.00 0.02 0.02) = 0.015% HA SER 13 - QB MET 11 6.21 +/- 0.84 0.801% * 0.2110% (0.24 0.02 0.02) = 0.002% HA GLN 17 - QG GLU- 15 7.03 +/- 0.48 0.240% * 0.4955% (0.57 0.02 0.79) = 0.001% HA GLN 17 - QG GLU- 14 8.49 +/- 0.72 0.082% * 0.4360% (0.50 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 9.80 +/- 0.96 0.037% * 0.4955% (0.57 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 10.81 +/- 1.12 0.018% * 0.8280% (0.95 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 13.14 +/- 2.20 0.010% * 0.4360% (0.50 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.78 +/- 1.37 0.013% * 0.2110% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 15.30 +/- 1.45 0.003% * 0.7285% (0.83 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 16.24 +/- 0.76 0.002% * 0.8733% (1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 12.64 +/- 0.95 0.006% * 0.1949% (0.22 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 15.87 +/- 3.21 0.009% * 0.1195% (0.14 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 12.51 +/- 0.96 0.007% * 0.1185% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 17.80 +/- 0.93 0.001% * 0.7684% (0.88 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 17.63 +/- 1.39 0.001% * 0.2986% (0.34 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 16.02 +/- 1.93 0.002% * 0.1715% (0.20 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.36 +/- 1.69 0.003% * 0.1195% (0.14 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.17 +/- 0.95 0.000% * 0.5662% (0.65 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 20.32 +/- 1.00 0.000% * 0.4982% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 16.73 +/- 1.54 0.002% * 0.1042% (0.12 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 20.32 +/- 2.30 0.001% * 0.1996% (0.23 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.84 +/- 0.93 0.000% * 0.2183% (0.25 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 21.68 +/- 1.10 0.000% * 0.2627% (0.30 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 21.82 +/- 0.88 0.000% * 0.1920% (0.22 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 24.31 +/- 2.16 0.000% * 0.2105% (0.24 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 20.68 +/- 2.70 0.001% * 0.0470% (0.05 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 28.57 +/- 2.20 0.000% * 0.1365% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 21.77 +/- 2.41 0.001% * 0.0286% (0.03 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 24.69 +/- 2.74 0.000% * 0.0720% (0.08 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 28.83 +/- 2.05 0.000% * 0.0526% (0.06 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.8: * O T HB2 GLN 17 - HA GLN 17 2.53 +/- 0.08 99.289% * 96.8891% (1.00 4.00 83.77) = 99.997% kept T QB GLU- 15 - HA GLN 17 6.61 +/- 0.18 0.323% * 0.4844% (1.00 0.02 0.79) = 0.002% T HB3 PRO 68 - HA GLN 17 7.44 +/- 1.09 0.211% * 0.3879% (0.80 0.02 0.02) = 0.001% HB ILE 19 - HA GLN 17 7.86 +/- 0.16 0.111% * 0.2743% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.28 +/- 0.86 0.048% * 0.2358% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.53 +/- 0.94 0.007% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.30 +/- 0.58 0.008% * 0.0848% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 18.96 +/- 0.66 0.001% * 0.3134% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.02 +/- 0.56 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 16.94 +/- 0.49 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.89 +/- 0.53 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 21.01 +/- 1.03 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 62 (2.21, 4.42, 54.38 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HA GLN 17 2.87 +/- 0.50 99.751% * 97.6147% (0.76 4.31 83.77) = 99.999% kept T HB VAL 70 - HA GLN 17 8.35 +/- 0.45 0.235% * 0.4947% (0.84 0.02 0.02) = 0.001% HB2 MET 96 - HA GLN 17 15.85 +/- 0.34 0.005% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 16.91 +/- 1.01 0.004% * 0.3353% (0.57 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 19.45 +/- 1.05 0.002% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.16 +/- 0.52 0.002% * 0.2020% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 20.51 +/- 0.56 0.001% * 0.3831% (0.65 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.209, support = 3.63, residual support = 56.4: * O T HA GLN 17 - HB2 GLN 17 2.53 +/- 0.08 44.408% * 62.5456% (0.24 4.00 83.77) = 63.032% kept O T HA GLU- 15 - QB GLU- 15 2.44 +/- 0.14 54.638% * 29.8094% (0.15 3.00 9.67) = 36.962% kept HA SER 13 - QB GLU- 15 5.79 +/- 0.66 0.401% * 0.1987% (0.15 0.02 0.02) = 0.002% T HA GLN 17 - HB3 PRO 68 7.44 +/- 1.09 0.092% * 0.7846% (0.61 0.02 0.02) = 0.002% T HA GLN 17 - QB GLU- 15 6.61 +/- 0.18 0.138% * 0.3510% (0.27 0.02 0.79) = 0.001% T HA GLU- 15 - HB2 GLN 17 6.10 +/- 0.16 0.227% * 0.1771% (0.14 0.02 0.79) = 0.001% T HA GLU- 15 - HB3 PRO 68 8.18 +/- 1.00 0.046% * 0.4442% (0.34 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 10.26 +/- 1.10 0.012% * 0.3510% (0.27 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 11.58 +/- 1.26 0.006% * 0.4442% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.26 +/- 1.25 0.009% * 0.1771% (0.14 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 11.16 +/- 1.02 0.007% * 0.1317% (0.10 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.67 +/- 0.51 0.005% * 0.1645% (0.13 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 12.26 +/- 0.86 0.004% * 0.2129% (0.16 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 15.65 +/- 0.63 0.001% * 0.7846% (0.61 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.37 +/- 0.39 0.001% * 0.4759% (0.37 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.55 +/- 0.35 0.002% * 0.2945% (0.23 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 14.99 +/- 0.68 0.001% * 0.4128% (0.32 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.51 +/- 0.37 0.002% * 0.1897% (0.15 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 16.30 +/- 0.50 0.001% * 0.3100% (0.24 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.94 +/- 0.33 0.001% * 0.1847% (0.14 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 18.32 +/- 0.87 0.000% * 0.3127% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 15.97 +/- 0.32 0.001% * 0.1174% (0.09 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.38 +/- 0.72 0.000% * 0.7777% (0.60 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.54 +/- 0.43 0.000% * 0.3479% (0.27 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HB2 GLN 17 2.35 +/- 0.08 98.778% * 88.4947% (0.18 4.31 83.77) = 99.992% kept T QG GLN 17 - QB GLU- 15 5.46 +/- 0.64 0.811% * 0.4606% (0.21 0.02 0.79) = 0.004% T QG GLN 17 - HB3 PRO 68 7.69 +/- 1.27 0.134% * 1.0295% (0.46 0.02 0.02) = 0.002% T HB VAL 70 - HB3 PRO 68 7.29 +/- 0.25 0.115% * 1.1252% (0.51 0.02 0.02) = 0.001% T HB VAL 70 - QB GLU- 15 7.34 +/- 0.86 0.140% * 0.5034% (0.23 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 10.52 +/- 0.42 0.013% * 0.4485% (0.20 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 14.08 +/- 1.31 0.003% * 0.3899% (0.18 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.00 +/- 0.78 0.001% * 0.5973% (0.27 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 17.84 +/- 0.95 0.001% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 19.05 +/- 0.36 0.000% * 1.3352% (0.60 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.82 +/- 0.36 0.001% * 0.5322% (0.24 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.98 +/- 1.00 0.001% * 0.3040% (0.14 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 17.69 +/- 0.70 0.001% * 0.3899% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.49 +/- 0.64 0.000% * 0.4595% (0.21 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 18.94 +/- 0.98 0.000% * 0.3412% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.43 +/- 0.67 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 18.03 +/- 0.93 0.001% * 0.2056% (0.09 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 23.72 +/- 1.22 0.000% * 0.7627% (0.34 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 20.93 +/- 1.07 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 25.61 +/- 0.91 0.000% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.02 +/- 0.58 0.000% * 0.1831% (0.08 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T HA GLN 17 - QG GLN 17 2.87 +/- 0.50 73.453% * 97.3877% (0.76 4.31 83.77) = 99.908% kept HA GLU- 15 - QG GLN 17 4.32 +/- 1.02 25.429% * 0.2557% (0.43 0.02 0.79) = 0.091% HA SER 13 - QG GLN 17 8.98 +/- 1.10 0.131% * 0.2557% (0.43 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 6.85 +/- 0.13 0.434% * 0.0347% (0.06 0.02 34.86) = 0.000% HA VAL 42 - HB VAL 70 7.53 +/- 0.31 0.253% * 0.0561% (0.09 0.02 1.24) = 0.000% T HA GLN 17 - HB VAL 70 8.35 +/- 0.45 0.132% * 0.0925% (0.16 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 8.82 +/- 0.72 0.100% * 0.0524% (0.09 0.02 0.02) = 0.000% HA PRO 58 - QG GLN 17 11.47 +/- 0.88 0.017% * 0.2376% (0.40 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.41 +/- 0.50 0.014% * 0.2739% (0.46 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 15.53 +/- 1.18 0.004% * 0.4516% (0.76 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.69 +/- 0.56 0.003% * 0.4476% (0.76 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.42 +/- 0.41 0.013% * 0.0925% (0.16 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.04 +/- 0.53 0.007% * 0.1695% (0.29 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 14.15 +/- 0.26 0.006% * 0.0487% (0.08 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 14.79 +/- 1.00 0.004% * 0.0524% (0.09 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.25 +/- 0.19 0.001% * 0.0917% (0.16 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.8: * O T HB2 GLN 17 - QG GLN 17 2.35 +/- 0.08 98.220% * 96.4483% (0.76 4.31 83.77) = 99.994% kept T QB GLU- 15 - QG GLN 17 5.46 +/- 0.64 0.805% * 0.4472% (0.76 0.02 0.79) = 0.004% HB ILE 19 - QG GLN 17 6.77 +/- 1.46 0.376% * 0.2532% (0.43 0.02 0.02) = 0.001% T HB3 PRO 68 - QG GLN 17 7.69 +/- 1.27 0.133% * 0.3581% (0.61 0.02 0.02) = 0.001% T QB GLU- 15 - HB VAL 70 7.34 +/- 0.86 0.139% * 0.0916% (0.16 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.29 +/- 0.25 0.114% * 0.0734% (0.13 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 9.59 +/- 1.16 0.029% * 0.2177% (0.37 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.60 +/- 0.54 0.101% * 0.0446% (0.08 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.68 +/- 1.67 0.018% * 0.1839% (0.31 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 10.52 +/- 0.42 0.013% * 0.0916% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.86 +/- 1.55 0.014% * 0.0783% (0.13 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.25 +/- 0.35 0.015% * 0.0519% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 17.95 +/- 1.69 0.001% * 0.4230% (0.72 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 12.71 +/- 0.70 0.004% * 0.0377% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.14 +/- 0.51 0.009% * 0.0160% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 18.82 +/- 0.60 0.000% * 0.2893% (0.49 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.60 +/- 0.50 0.001% * 0.0593% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.47 +/- 0.58 0.000% * 0.4433% (0.76 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 17.46 +/- 0.93 0.001% * 0.0783% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 14.10 +/- 0.75 0.002% * 0.0204% (0.03 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 13.97 +/- 0.30 0.002% * 0.0160% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.54 +/- 1.20 0.000% * 0.0996% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.54 +/- 0.46 0.000% * 0.0908% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.12 +/- 0.72 0.000% * 0.0867% (0.15 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 76.2: * O T HB VAL 18 - HA VAL 18 2.76 +/- 0.35 99.829% * 98.3362% (1.00 3.72 76.16) = 99.999% kept HB2 LEU 67 - HA VAL 18 8.48 +/- 0.54 0.141% * 0.4741% (0.90 0.02 0.02) = 0.001% HB2 LEU 40 - HA VAL 18 11.67 +/- 0.67 0.022% * 0.1803% (0.34 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.85 +/- 0.18 0.005% * 0.2573% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.56 +/- 0.43 0.003% * 0.2781% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 19.72 +/- 0.26 0.001% * 0.4741% (0.90 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 76.2: * O T QG1 VAL 18 - HA VAL 18 2.48 +/- 0.12 99.660% * 98.1592% (1.00 4.29 76.16) = 99.999% kept QD1 LEU 71 - HA VAL 18 7.43 +/- 0.85 0.224% * 0.3823% (0.84 0.02 0.02) = 0.001% T QG1 VAL 70 - HA VAL 18 8.77 +/- 0.31 0.055% * 0.4486% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 8.81 +/- 0.76 0.056% * 0.3144% (0.69 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 14.27 +/- 0.64 0.003% * 0.3823% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 16.19 +/- 0.42 0.001% * 0.2228% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 17.83 +/- 0.34 0.001% * 0.0906% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 0.947, support = 3.89, residual support = 65.1: * O T QG2 VAL 18 - HA VAL 18 2.59 +/- 0.42 77.954% * 53.4046% (1.00 3.76 76.16) = 80.663% kept QD1 ILE 19 - HA VAL 18 4.10 +/- 1.33 21.879% * 45.6131% (0.73 4.42 19.01) = 19.337% kept QG1 VAL 43 - HA VAL 18 8.20 +/- 0.55 0.093% * 0.2624% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.73 +/- 0.53 0.032% * 0.2786% (0.98 0.02 0.02) = 0.000% T QG1 VAL 41 - HA VAL 18 9.71 +/- 0.28 0.033% * 0.2172% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 14.66 +/- 0.63 0.003% * 0.1609% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 13.11 +/- 0.59 0.006% * 0.0633% (0.22 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 76.2: * O T HA VAL 18 - HB VAL 18 2.76 +/- 0.35 99.964% * 96.7506% (1.00 3.72 76.16) = 100.000% kept HA VAL 70 - HB VAL 18 11.50 +/- 1.09 0.019% * 0.3572% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.00 +/- 0.68 0.005% * 0.3777% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.24 +/- 0.64 0.002% * 0.5189% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 17.38 +/- 0.91 0.002% * 0.4920% (0.95 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 17.00 +/- 0.85 0.002% * 0.3572% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.33 +/- 0.86 0.003% * 0.1446% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.79 +/- 0.52 0.000% * 0.5155% (0.99 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.91 +/- 0.94 0.001% * 0.2332% (0.45 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 21.54 +/- 0.67 0.001% * 0.2531% (0.49 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 76.2: * O T QG1 VAL 18 - HB VAL 18 2.13 +/- 0.01 99.942% * 97.7145% (1.00 3.44 76.16) = 100.000% kept HB3 LEU 63 - HB VAL 18 8.95 +/- 1.13 0.028% * 0.3903% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 9.54 +/- 0.98 0.018% * 0.4746% (0.84 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 10.16 +/- 1.01 0.011% * 0.5570% (0.98 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 14.14 +/- 0.94 0.001% * 0.4746% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 17.47 +/- 1.26 0.000% * 0.2766% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 17.41 +/- 0.71 0.000% * 0.1124% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.13, residual support = 76.2: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.526% * 97.4010% (1.00 3.13 76.16) = 99.998% kept QD1 ILE 19 - HB VAL 18 5.84 +/- 1.09 0.423% * 0.4512% (0.73 0.02 19.01) = 0.002% QG2 THR 46 - HB VAL 18 8.49 +/- 0.57 0.026% * 0.6091% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 9.14 +/- 0.80 0.018% * 0.5736% (0.92 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 11.49 +/- 0.93 0.005% * 0.4749% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 15.97 +/- 1.35 0.001% * 0.3518% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 14.93 +/- 0.97 0.001% * 0.1383% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 76.2: * O T HA VAL 18 - QG1 VAL 18 2.48 +/- 0.12 99.939% * 97.1695% (1.00 4.29 76.16) = 100.000% kept T HA VAL 70 - QG1 VAL 18 9.80 +/- 0.32 0.027% * 0.3112% (0.69 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.29 +/- 0.45 0.012% * 0.3290% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.26 +/- 0.42 0.005% * 0.4520% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.88 +/- 0.44 0.003% * 0.4285% (0.95 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 14.31 +/- 0.31 0.003% * 0.3112% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 12.62 +/- 0.68 0.006% * 0.1260% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 16.37 +/- 0.41 0.001% * 0.4490% (0.99 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.77 +/- 0.43 0.002% * 0.2031% (0.45 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.32 +/- 0.23 0.001% * 0.2205% (0.49 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 76.2: * O T HB VAL 18 - QG1 VAL 18 2.13 +/- 0.01 99.963% * 98.2026% (1.00 3.44 76.16) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.67 +/- 0.48 0.023% * 0.5121% (0.90 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 10.95 +/- 0.18 0.005% * 0.2780% (0.49 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.23 +/- 0.57 0.005% * 0.1948% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.62 +/- 0.32 0.002% * 0.3004% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 14.19 +/- 0.22 0.001% * 0.5121% (0.90 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 76.2: * O T QG2 VAL 18 - QG1 VAL 18 2.04 +/- 0.06 98.587% * 97.7327% (1.00 3.61 76.16) = 99.994% kept QD1 ILE 19 - QG1 VAL 18 4.73 +/- 0.78 1.093% * 0.3936% (0.73 0.02 19.01) = 0.004% QG2 THR 46 - QG1 VAL 18 5.93 +/- 0.42 0.188% * 0.5313% (0.98 0.02 0.02) = 0.001% QG1 VAL 43 - QG1 VAL 18 6.44 +/- 0.41 0.111% * 0.5004% (0.92 0.02 0.02) = 0.001% T QG1 VAL 41 - QG1 VAL 18 8.91 +/- 0.25 0.015% * 0.4143% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 12.85 +/- 0.57 0.002% * 0.3069% (0.57 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 11.05 +/- 0.49 0.004% * 0.1207% (0.22 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 76.2: * O T HA VAL 18 - QG2 VAL 18 2.59 +/- 0.42 97.832% * 93.5756% (1.00 3.76 76.16) = 99.994% kept HA VAL 70 - QG1 VAL 41 5.91 +/- 0.21 1.058% * 0.2614% (0.52 0.02 2.71) = 0.003% HA LYS+ 33 - QG1 VAL 41 7.20 +/- 0.11 0.313% * 0.3600% (0.72 0.02 0.02) = 0.001% HA GLN 32 - QG1 VAL 41 6.79 +/- 0.22 0.452% * 0.1706% (0.34 0.02 0.02) = 0.001% HA GLU- 29 - QG1 VAL 41 9.28 +/- 0.21 0.066% * 0.3797% (0.76 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 9.71 +/- 0.28 0.057% * 0.3806% (0.76 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.25 +/- 0.60 0.053% * 0.3421% (0.69 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.33 +/- 0.45 0.083% * 0.0526% (0.11 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.83 +/- 0.50 0.011% * 0.3616% (0.73 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 13.21 +/- 0.60 0.007% * 0.3421% (0.69 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 15.00 +/- 0.42 0.004% * 0.4969% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.85 +/- 0.39 0.004% * 0.4711% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 15.67 +/- 0.75 0.003% * 0.3772% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.45 +/- 0.67 0.007% * 0.1385% (0.28 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 14.84 +/- 0.32 0.004% * 0.1852% (0.37 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 13.22 +/- 0.53 0.009% * 0.0724% (0.15 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 16.14 +/- 0.41 0.002% * 0.2233% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 18.71 +/- 0.43 0.001% * 0.4936% (0.99 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 17.06 +/- 0.17 0.002% * 0.2614% (0.52 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 12.38 +/- 0.64 0.013% * 0.0343% (0.07 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 14.66 +/- 0.63 0.005% * 0.0765% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 18.01 +/- 0.48 0.001% * 0.2424% (0.49 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 19.56 +/- 0.37 0.001% * 0.2764% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 15.96 +/- 0.68 0.003% * 0.0764% (0.15 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 15.16 +/- 0.24 0.004% * 0.0526% (0.11 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 15.48 +/- 0.41 0.003% * 0.0372% (0.07 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.21 +/- 0.45 0.001% * 0.1058% (0.21 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 19.65 +/- 0.95 0.001% * 0.0758% (0.15 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.46 +/- 0.58 0.000% * 0.0556% (0.11 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.30 +/- 0.63 0.000% * 0.0213% (0.04 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.13, residual support = 76.2: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.01 99.237% * 95.7515% (1.00 3.13 76.16) = 99.999% kept HB2 LEU 40 - QG1 VAL 41 5.21 +/- 0.09 0.450% * 0.1592% (0.26 0.02 18.36) = 0.001% HB2 LEU 67 - QG2 VAL 18 7.19 +/- 0.65 0.075% * 0.5479% (0.90 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.21 +/- 0.40 0.015% * 0.4187% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 6.34 +/- 0.66 0.189% * 0.0320% (0.05 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.85 +/- 0.11 0.010% * 0.2973% (0.49 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 11.49 +/- 0.93 0.005% * 0.4668% (0.76 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 10.86 +/- 0.92 0.006% * 0.2084% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 12.21 +/- 0.52 0.003% * 0.3214% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 14.19 +/- 0.17 0.001% * 0.5479% (0.90 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 10.99 +/- 0.58 0.005% * 0.0842% (0.14 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.86 +/- 0.34 0.001% * 0.2456% (0.40 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 15.97 +/- 1.35 0.001% * 0.0939% (0.15 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.73 +/- 0.33 0.001% * 0.0494% (0.08 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 19.17 +/- 0.23 0.000% * 0.2272% (0.37 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.55 +/- 0.28 0.000% * 0.4187% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 20.44 +/- 0.35 0.000% * 0.0457% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 24.03 +/- 0.30 0.000% * 0.0842% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.982, support = 3.54, residual support = 74.7: * O T QG1 VAL 18 - QG2 VAL 18 2.04 +/- 0.06 84.282% * 86.2201% (1.00 3.61 76.16) = 98.151% kept O T HB3 LEU 104 - QD2 LEU 104 2.77 +/- 0.15 14.079% * 9.6875% (0.07 5.42 217.98) = 1.842% QD1 LEU 71 - QG1 VAL 41 4.40 +/- 0.55 1.231% * 0.3053% (0.64 0.02 2.75) = 0.005% QG1 VAL 70 - QG1 VAL 41 6.04 +/- 0.16 0.130% * 0.3582% (0.75 0.02 2.71) = 0.001% HB3 LEU 63 - QG2 VAL 18 6.55 +/- 0.90 0.104% * 0.3285% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.00 +/- 0.54 0.025% * 0.4688% (0.98 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 8.20 +/- 0.71 0.025% * 0.3994% (0.84 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 7.56 +/- 0.28 0.034% * 0.1779% (0.37 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.91 +/- 0.25 0.013% * 0.3655% (0.76 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.26 +/- 0.38 0.048% * 0.0720% (0.15 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.93 +/- 0.58 0.004% * 0.3994% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.34 +/- 0.75 0.006% * 0.2510% (0.52 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 9.91 +/- 0.74 0.008% * 0.0614% (0.13 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 13.41 +/- 0.49 0.001% * 0.3053% (0.64 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.06 +/- 0.89 0.001% * 0.2328% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.37 +/- 0.50 0.003% * 0.0505% (0.11 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 11.78 +/- 0.48 0.002% * 0.0614% (0.13 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 12.85 +/- 0.57 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 14.21 +/- 0.53 0.001% * 0.0946% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 14.00 +/- 0.35 0.001% * 0.0723% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.92 +/- 0.22 0.001% * 0.0145% (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 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 129.8: * O T HB ILE 19 - HA ILE 19 3.00 +/- 0.01 97.255% * 97.7862% (1.00 4.75 129.78) = 99.993% kept HB2 GLN 17 - HA ILE 19 5.57 +/- 0.33 2.525% * 0.2332% (0.57 0.02 0.02) = 0.006% QB GLU- 15 - HA ILE 19 8.55 +/- 0.35 0.188% * 0.2332% (0.57 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.49 +/- 0.55 0.008% * 0.3148% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 15.29 +/- 0.56 0.006% * 0.4083% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 13.37 +/- 1.01 0.014% * 0.0917% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.37 +/- 0.64 0.001% * 0.4083% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 17.68 +/- 0.27 0.002% * 0.1693% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 20.12 +/- 0.43 0.001% * 0.1546% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.18 +/- 0.47 0.000% * 0.2005% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 129.8: * O T HG12 ILE 19 - HA ILE 19 3.35 +/- 0.41 93.229% * 97.4591% (1.00 5.31 129.78) = 99.985% kept HB3 LYS+ 74 - HA ILE 19 5.65 +/- 0.39 5.307% * 0.2077% (0.57 0.02 7.23) = 0.012% T HG LEU 73 - HA ILE 19 7.26 +/- 0.58 1.086% * 0.1251% (0.34 0.02 4.44) = 0.001% QB ALA 61 - HA ILE 19 9.36 +/- 0.34 0.234% * 0.3182% (0.87 0.02 0.02) = 0.001% T HG LEU 80 - HA ILE 19 12.27 +/- 1.04 0.049% * 0.3595% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 13.07 +/- 0.71 0.033% * 0.2664% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 14.03 +/- 0.66 0.020% * 0.2803% (0.76 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.94 +/- 0.53 0.014% * 0.1930% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.64 +/- 0.31 0.007% * 0.3636% (0.99 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 14.45 +/- 0.37 0.017% * 0.1132% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 21.61 +/- 1.14 0.002% * 0.2225% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 22.96 +/- 1.00 0.001% * 0.0915% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 129.8: * O T HG13 ILE 19 - HA ILE 19 2.54 +/- 0.53 99.363% * 97.5158% (1.00 4.75 129.78) = 99.998% kept HG2 LYS+ 74 - HA ILE 19 7.58 +/- 0.52 0.406% * 0.3792% (0.92 0.02 7.23) = 0.002% T HG LEU 71 - HA ILE 19 8.41 +/- 1.33 0.134% * 0.3684% (0.90 0.02 0.02) = 0.001% QG2 THR 39 - HA ILE 19 10.85 +/- 0.51 0.033% * 0.3431% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.25 +/- 0.35 0.047% * 0.0914% (0.22 0.02 0.02) = 0.000% T QG2 ILE 56 - HA ILE 19 13.07 +/- 0.19 0.011% * 0.1542% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 17.58 +/- 1.26 0.002% * 0.3886% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 18.67 +/- 0.36 0.001% * 0.3431% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 20.11 +/- 0.68 0.001% * 0.2326% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 18.14 +/- 0.32 0.001% * 0.1024% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.30 +/- 0.34 0.000% * 0.0813% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 129.8: * T QD1 ILE 19 - HA ILE 19 2.77 +/- 0.34 97.214% * 98.5816% (1.00 4.89 129.78) = 99.992% kept QG2 VAL 18 - HA ILE 19 5.31 +/- 0.47 2.615% * 0.2926% (0.73 0.02 19.01) = 0.008% QG2 THR 46 - HA ILE 19 9.83 +/- 0.36 0.060% * 0.3366% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.61 +/- 0.62 0.073% * 0.1961% (0.49 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 11.09 +/- 0.25 0.028% * 0.1244% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.06 +/- 0.60 0.002% * 0.3889% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 13.71 +/- 0.67 0.008% * 0.0797% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 129.8: * O T HA ILE 19 - HB ILE 19 3.00 +/- 0.01 99.850% * 98.9808% (1.00 4.75 129.78) = 100.000% kept HA THR 26 - HB ILE 19 9.15 +/- 0.43 0.131% * 0.1040% (0.25 0.02 0.02) = 0.000% T HA GLU- 25 - HB ILE 19 13.11 +/- 0.39 0.015% * 0.3849% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.20 +/- 0.22 0.003% * 0.3739% (0.90 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.21 +/- 0.46 0.001% * 0.1565% (0.38 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.3, residual support = 129.8: * O T HG12 ILE 19 - HB ILE 19 2.51 +/- 0.28 92.679% * 96.8796% (1.00 4.30 129.78) = 99.987% kept T HG LEU 73 - HB ILE 19 4.49 +/- 0.63 6.786% * 0.1537% (0.34 0.02 4.44) = 0.012% HB3 LYS+ 74 - HB ILE 19 6.20 +/- 0.43 0.467% * 0.2550% (0.57 0.02 7.23) = 0.001% QB ALA 61 - HB ILE 19 10.32 +/- 0.19 0.022% * 0.3908% (0.87 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 11.18 +/- 0.91 0.015% * 0.4415% (0.98 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.90 +/- 0.62 0.009% * 0.3271% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 12.67 +/- 0.71 0.007% * 0.3443% (0.76 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 11.93 +/- 0.47 0.009% * 0.1390% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.52 +/- 0.44 0.001% * 0.4465% (0.99 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.89 +/- 0.42 0.002% * 0.2370% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 19.86 +/- 1.16 0.000% * 0.2732% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.17 +/- 1.05 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 129.8: * O T HG13 ILE 19 - HB ILE 19 2.80 +/- 0.27 96.036% * 97.0649% (1.00 4.00 129.78) = 99.982% kept T HG LEU 71 - HB ILE 19 6.06 +/- 1.53 3.386% * 0.4353% (0.90 0.02 0.02) = 0.016% T HG2 LYS+ 74 - HB ILE 19 7.90 +/- 0.52 0.216% * 0.4480% (0.92 0.02 7.23) = 0.001% QG2 THR 39 - HB ILE 19 9.03 +/- 0.55 0.106% * 0.4054% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 7.83 +/- 0.31 0.235% * 0.1081% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 14.94 +/- 1.27 0.005% * 0.4591% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 13.10 +/- 0.22 0.010% * 0.1821% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 18.05 +/- 0.36 0.001% * 0.4054% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.47 +/- 0.61 0.002% * 0.2748% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 16.41 +/- 0.43 0.003% * 0.1210% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.64 +/- 0.56 0.000% * 0.0960% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 129.8: * O T QD1 ILE 19 - HB ILE 19 2.61 +/- 0.35 98.695% * 98.3275% (1.00 4.14 129.78) = 99.996% kept QG2 VAL 18 - HB ILE 19 5.95 +/- 0.12 0.886% * 0.3450% (0.73 0.02 19.01) = 0.003% QG1 VAL 43 - HB ILE 19 7.61 +/- 0.75 0.270% * 0.2313% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HB ILE 19 10.30 +/- 0.47 0.035% * 0.3969% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 8.68 +/- 0.28 0.092% * 0.1467% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 14.89 +/- 0.61 0.004% * 0.4586% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 11.55 +/- 0.66 0.017% * 0.0940% (0.20 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 129.8: * O T HA ILE 19 - HG12 ILE 19 3.35 +/- 0.41 97.107% * 98.1593% (1.00 5.31 129.78) = 99.997% kept T HA ILE 19 - HG LEU 73 7.26 +/- 0.58 1.139% * 0.1207% (0.33 0.02 4.44) = 0.001% HA GLU- 25 - HG LEU 80 8.89 +/- 0.85 0.460% * 0.1399% (0.38 0.02 0.02) = 0.001% HA SER 82 - HG LEU 80 8.75 +/- 0.89 0.452% * 0.0569% (0.15 0.02 0.11) = 0.000% HA THR 26 - HG12 ILE 19 9.55 +/- 0.63 0.246% * 0.0921% (0.25 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.27 +/- 0.62 0.290% * 0.0378% (0.10 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 13.91 +/- 0.56 0.024% * 0.3410% (0.92 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.27 +/- 1.04 0.051% * 0.1515% (0.41 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.98 +/- 0.36 0.167% * 0.0301% (0.08 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.77 +/- 0.31 0.038% * 0.1114% (0.30 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 19.06 +/- 0.45 0.003% * 0.3313% (0.90 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 16.82 +/- 0.89 0.007% * 0.1359% (0.37 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.94 +/- 0.28 0.007% * 0.1082% (0.29 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 17.17 +/- 0.47 0.006% * 0.0453% (0.12 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.20 +/- 0.54 0.002% * 0.1387% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.3, residual support = 129.8: * O T HB ILE 19 - HG12 ILE 19 2.51 +/- 0.28 92.449% * 95.5266% (1.00 4.30 129.78) = 99.987% kept T HB ILE 19 - HG LEU 73 4.49 +/- 0.63 6.774% * 0.1451% (0.33 0.02 4.44) = 0.011% HB2 GLN 17 - HG12 ILE 19 6.86 +/- 0.56 0.324% * 0.2515% (0.57 0.02 0.02) = 0.001% QB GLU- 15 - HG12 ILE 19 6.62 +/- 0.52 0.291% * 0.2515% (0.57 0.02 0.02) = 0.001% HB3 GLU- 25 - HG LEU 80 9.17 +/- 0.83 0.055% * 0.1392% (0.31 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 9.67 +/- 0.84 0.041% * 0.0821% (0.18 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.18 +/- 0.91 0.015% * 0.1822% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.59 +/- 0.54 0.021% * 0.0821% (0.18 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.35 +/- 0.78 0.003% * 0.4402% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 13.99 +/- 0.74 0.004% * 0.3395% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 12.44 +/- 0.97 0.007% * 0.0989% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.79 +/- 0.45 0.004% * 0.1109% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 15.37 +/- 0.48 0.002% * 0.1438% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 16.51 +/- 0.75 0.001% * 0.1438% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 20.92 +/- 0.85 0.000% * 0.4402% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.13 +/- 0.69 0.004% * 0.0323% (0.07 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.29 +/- 1.07 0.001% * 0.1031% (0.23 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.55 +/- 0.82 0.000% * 0.1806% (0.41 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 17.86 +/- 0.78 0.001% * 0.1031% (0.23 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.87 +/- 0.45 0.000% * 0.1826% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.34 +/- 0.74 0.001% * 0.0544% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 21.27 +/- 0.83 0.000% * 0.1667% (0.38 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 18.83 +/- 0.19 0.001% * 0.0596% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.74 +/- 0.94 0.000% * 0.0706% (0.16 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 20.92 +/- 0.83 0.000% * 0.0684% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 25.32 +/- 0.92 0.000% * 0.2162% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 25.19 +/- 1.01 0.000% * 0.1806% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 22.60 +/- 0.93 0.000% * 0.0887% (0.20 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 22.13 +/- 0.94 0.000% * 0.0749% (0.17 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 23.79 +/- 1.15 0.000% * 0.0406% (0.09 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 4.3, residual support = 129.8: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.145% * 95.0331% (1.00 4.30 129.78) = 99.998% kept T HG LEU 71 - HG12 ILE 19 5.78 +/- 1.63 0.297% * 0.3963% (0.90 0.02 0.02) = 0.001% T HG LEU 71 - HG LEU 73 5.64 +/- 1.40 0.331% * 0.1294% (0.29 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.86 +/- 0.92 0.051% * 0.1443% (0.33 0.02 4.44) = 0.000% QB ALA 34 - HG LEU 73 5.47 +/- 0.26 0.112% * 0.0321% (0.07 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 8.75 +/- 0.91 0.008% * 0.3691% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 7.63 +/- 0.50 0.016% * 0.1205% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 9.94 +/- 0.65 0.003% * 0.4079% (0.92 0.02 7.23) = 0.000% QB ALA 34 - HG12 ILE 19 8.16 +/- 0.71 0.012% * 0.0984% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.47 +/- 1.61 0.007% * 0.1673% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.55 +/- 0.51 0.008% * 0.1332% (0.30 0.02 39.84) = 0.000% HG3 LYS+ 99 - HG LEU 73 11.48 +/- 1.20 0.002% * 0.1365% (0.31 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.55 +/- 0.85 0.001% * 0.1514% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.47 +/- 0.70 0.002% * 0.0452% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 15.43 +/- 1.59 0.000% * 0.4180% (0.95 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 13.43 +/- 0.97 0.001% * 0.1812% (0.41 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 15.17 +/- 1.91 0.000% * 0.1625% (0.37 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.72 +/- 0.42 0.000% * 0.1658% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 12.22 +/- 0.30 0.001% * 0.0542% (0.12 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.28 +/- 0.72 0.001% * 0.0404% (0.09 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.34 +/- 0.71 0.001% * 0.0680% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 17.25 +/- 0.79 0.000% * 0.2502% (0.57 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.07 +/- 0.99 0.000% * 0.1514% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 14.96 +/- 0.55 0.000% * 0.0817% (0.18 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 13.14 +/- 0.63 0.001% * 0.0360% (0.08 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 16.28 +/- 0.49 0.000% * 0.1205% (0.27 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 19.98 +/- 0.38 0.000% * 0.3691% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 20.09 +/- 0.97 0.000% * 0.1714% (0.39 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 18.69 +/- 0.67 0.000% * 0.1102% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 22.86 +/- 1.02 0.000% * 0.1026% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 21.78 +/- 0.92 0.000% * 0.0359% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.24 +/- 0.77 0.000% * 0.0286% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.71 +/- 0.77 0.000% * 0.0874% (0.20 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 129.8: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 90.686% * 96.8998% (1.00 4.28 129.78) = 99.991% kept QG1 VAL 43 - HG LEU 73 4.12 +/- 1.13 7.871% * 0.0719% (0.16 0.02 9.63) = 0.006% T QD1 ILE 19 - HG LEU 73 5.53 +/- 1.11 0.735% * 0.1478% (0.33 0.02 4.44) = 0.001% QG2 VAL 18 - HG12 ILE 19 6.71 +/- 0.42 0.108% * 0.3287% (0.73 0.02 19.01) = 0.000% QG1 VAL 41 - HG LEU 73 5.53 +/- 0.31 0.340% * 0.0456% (0.10 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.10 +/- 0.41 0.076% * 0.1073% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 8.38 +/- 1.05 0.035% * 0.1551% (0.34 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 9.31 +/- 0.97 0.016% * 0.2203% (0.49 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.14 +/- 0.74 0.039% * 0.0904% (0.20 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 9.39 +/- 0.63 0.014% * 0.1397% (0.31 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 7.85 +/- 0.86 0.045% * 0.0293% (0.06 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.97 +/- 0.47 0.003% * 0.3780% (0.84 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 11.38 +/- 0.86 0.005% * 0.1856% (0.41 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.56 +/- 0.60 0.007% * 0.1235% (0.27 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 11.48 +/- 0.79 0.004% * 0.1426% (0.32 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.42 +/- 0.89 0.003% * 0.1348% (0.30 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 15.73 +/- 0.93 0.001% * 0.4368% (0.97 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 11.33 +/- 1.03 0.005% * 0.0367% (0.08 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.01 +/- 0.88 0.002% * 0.0896% (0.20 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.24 +/- 0.69 0.003% * 0.0573% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 17.42 +/- 0.80 0.000% * 0.1792% (0.40 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 129.8: * O T HA ILE 19 - HG13 ILE 19 2.54 +/- 0.53 99.774% * 98.7774% (1.00 4.75 129.78) = 100.000% kept T HA ILE 19 - HG LEU 71 8.41 +/- 1.33 0.135% * 0.0596% (0.14 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.26 +/- 0.47 0.057% * 0.1037% (0.25 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.65 +/- 0.44 0.007% * 0.3841% (0.92 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.53 +/- 0.49 0.001% * 0.3731% (0.90 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 11.44 +/- 1.52 0.021% * 0.0149% (0.04 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 15.03 +/- 1.50 0.004% * 0.0551% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.63 +/- 0.64 0.001% * 0.1562% (0.38 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 21.20 +/- 1.14 0.001% * 0.0535% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 21.99 +/- 1.40 0.000% * 0.0224% (0.05 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 129.8: * O T HB ILE 19 - HG13 ILE 19 2.80 +/- 0.27 91.103% * 96.9516% (1.00 4.00 129.78) = 99.989% kept HB2 GLN 17 - HG13 ILE 19 5.89 +/- 0.78 1.628% * 0.2744% (0.57 0.02 0.02) = 0.005% T HB ILE 19 - HG LEU 71 6.06 +/- 1.53 3.212% * 0.0695% (0.14 0.02 0.02) = 0.003% QB GLU- 15 - HG13 ILE 19 6.77 +/- 0.43 0.515% * 0.2744% (0.57 0.02 0.02) = 0.002% QB GLU- 15 - HG LEU 71 5.90 +/- 1.06 3.407% * 0.0393% (0.08 0.02 0.02) = 0.002% HG2 PRO 68 - HG13 ILE 19 14.16 +/- 0.67 0.006% * 0.4805% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 10.23 +/- 1.03 0.057% * 0.0393% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.60 +/- 0.61 0.005% * 0.3705% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 12.21 +/- 0.96 0.016% * 0.1079% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.47 +/- 1.04 0.014% * 0.0689% (0.14 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.13 +/- 1.10 0.029% * 0.0155% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 20.95 +/- 0.73 0.001% * 0.4805% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.97 +/- 1.79 0.004% * 0.0531% (0.11 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.19 +/- 0.52 0.001% * 0.1993% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 21.08 +/- 0.63 0.001% * 0.1819% (0.38 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.58 +/- 0.78 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.22 +/- 0.73 0.000% * 0.2360% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 20.77 +/- 0.73 0.001% * 0.0261% (0.05 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.56 +/- 0.86 0.001% * 0.0286% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 24.67 +/- 0.79 0.000% * 0.0338% (0.07 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.3, residual support = 129.8: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.289% * 96.3862% (1.00 4.30 129.78) = 100.000% kept T HG12 ILE 19 - HG LEU 71 5.78 +/- 1.63 0.297% * 0.0642% (0.14 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.86 +/- 0.92 0.051% * 0.1529% (0.34 0.02 4.44) = 0.000% T HG LEU 73 - HG LEU 71 5.64 +/- 1.40 0.332% * 0.0219% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.78 +/- 0.55 0.014% * 0.2537% (0.57 0.02 7.23) = 0.000% QB ALA 61 - HG13 ILE 19 10.39 +/- 0.47 0.002% * 0.3888% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 12.18 +/- 1.02 0.001% * 0.3254% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.36 +/- 0.86 0.005% * 0.0467% (0.10 0.02 0.02) = 0.000% T HG LEU 80 - HG13 ILE 19 13.43 +/- 0.97 0.001% * 0.4393% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 15.05 +/- 0.78 0.000% * 0.3425% (0.76 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.79 +/- 0.61 0.000% * 0.2358% (0.53 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 9.89 +/- 0.43 0.003% * 0.0198% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 13.84 +/- 0.76 0.000% * 0.1383% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.75 +/- 1.55 0.002% * 0.0364% (0.08 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 12.70 +/- 0.70 0.001% * 0.0557% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 17.97 +/- 0.35 0.000% * 0.4442% (0.99 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 15.17 +/- 1.91 0.000% * 0.0630% (0.14 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.14 +/- 0.84 0.000% * 0.0338% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 16.16 +/- 1.89 0.000% * 0.0491% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 21.20 +/- 1.39 0.000% * 0.2718% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 17.51 +/- 1.34 0.000% * 0.0390% (0.09 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 19.00 +/- 1.02 0.000% * 0.0637% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 22.02 +/- 1.10 0.000% * 0.1118% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 16.78 +/- 1.08 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 129.8: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 96.261% * 98.0258% (1.00 4.14 129.78) = 99.997% kept T QD1 ILE 19 - HG LEU 71 4.88 +/- 1.17 3.112% * 0.0679% (0.14 0.02 0.02) = 0.002% QG2 VAL 18 - HG13 ILE 19 6.21 +/- 0.51 0.200% * 0.3440% (0.73 0.02 19.01) = 0.001% QG1 VAL 41 - HG LEU 71 5.73 +/- 0.43 0.313% * 0.0210% (0.04 0.02 2.75) = 0.000% QG1 VAL 43 - HG13 ILE 19 9.75 +/- 0.86 0.014% * 0.2306% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.65 +/- 0.49 0.004% * 0.3957% (0.84 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.62 +/- 1.10 0.032% * 0.0493% (0.10 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 10.09 +/- 0.77 0.011% * 0.1462% (0.31 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 8.27 +/- 0.89 0.039% * 0.0331% (0.07 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 16.28 +/- 0.97 0.001% * 0.4572% (0.97 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 11.90 +/- 0.79 0.004% * 0.0655% (0.14 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.51 +/- 0.76 0.002% * 0.0937% (0.20 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 10.67 +/- 0.54 0.007% * 0.0134% (0.03 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.52 +/- 1.35 0.001% * 0.0567% (0.12 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 129.8: * T HA ILE 19 - QD1 ILE 19 2.77 +/- 0.34 99.715% * 99.0106% (1.00 4.89 129.78) = 100.000% kept HA THR 26 - QD1 ILE 19 8.46 +/- 1.21 0.258% * 0.1009% (0.25 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 12.13 +/- 1.06 0.022% * 0.3736% (0.92 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 15.82 +/- 0.80 0.003% * 0.3630% (0.90 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 18.12 +/- 0.48 0.002% * 0.1519% (0.38 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 129.8: * O T HB ILE 19 - QD1 ILE 19 2.61 +/- 0.35 96.155% * 97.4685% (1.00 4.14 129.78) = 99.989% kept HB2 GLN 17 - QD1 ILE 19 5.17 +/- 0.95 2.063% * 0.2667% (0.57 0.02 0.02) = 0.006% QB GLU- 15 - QD1 ILE 19 5.20 +/- 0.62 1.709% * 0.2667% (0.57 0.02 0.02) = 0.005% HB3 GLU- 25 - QD1 ILE 19 12.15 +/- 1.28 0.021% * 0.3600% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 11.57 +/- 1.13 0.013% * 0.4668% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 9.95 +/- 1.36 0.035% * 0.1049% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 17.47 +/- 1.22 0.001% * 0.4668% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 16.31 +/- 1.17 0.002% * 0.1936% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 17.67 +/- 1.17 0.001% * 0.1768% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 21.12 +/- 0.99 0.000% * 0.2293% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 107 (1.42, 0.74, 12.33 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 129.8: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.079% * 96.8659% (1.00 4.28 129.78) = 99.998% kept T HG LEU 73 - QD1 ILE 19 5.53 +/- 1.11 0.760% * 0.1543% (0.34 0.02 4.44) = 0.001% HB3 LYS+ 74 - QD1 ILE 19 6.90 +/- 0.39 0.101% * 0.2562% (0.57 0.02 7.23) = 0.000% QB ALA 61 - QD1 ILE 19 8.89 +/- 1.12 0.027% * 0.3925% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 9.90 +/- 1.21 0.014% * 0.3285% (0.73 0.02 0.02) = 0.000% T HG LEU 80 - QD1 ILE 19 11.38 +/- 0.86 0.005% * 0.4435% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 12.67 +/- 0.67 0.003% * 0.3458% (0.76 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 12.28 +/- 1.20 0.004% * 0.2380% (0.53 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 11.22 +/- 0.66 0.005% * 0.1396% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.19 +/- 0.88 0.001% * 0.4484% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 17.44 +/- 1.50 0.000% * 0.2744% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 17.99 +/- 1.18 0.000% * 0.1128% (0.25 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 129.8: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 96.659% * 97.1604% (1.00 4.14 129.78) = 99.985% kept T HG LEU 71 - QD1 ILE 19 4.88 +/- 1.17 3.120% * 0.4211% (0.90 0.02 0.02) = 0.014% QG2 THR 39 - QD1 ILE 19 7.29 +/- 0.78 0.083% * 0.3922% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.32 +/- 0.80 0.037% * 0.4334% (0.92 0.02 7.23) = 0.000% QB ALA 34 - QD1 ILE 19 7.05 +/- 0.60 0.093% * 0.1045% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 12.99 +/- 1.25 0.002% * 0.4441% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.24 +/- 0.82 0.003% * 0.1762% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 14.56 +/- 0.86 0.001% * 0.2658% (0.57 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.80 +/- 0.58 0.000% * 0.3922% (0.84 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 15.90 +/- 0.59 0.001% * 0.1171% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 21.47 +/- 1.04 0.000% * 0.0929% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 14.9: * O T QB ALA 20 - HA ALA 20 2.13 +/- 0.01 99.997% * 97.4600% (1.00 2.31 14.85) = 100.000% kept HB3 LEU 31 - HA ALA 20 14.48 +/- 0.40 0.001% * 0.5457% (0.65 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.92 +/- 0.31 0.001% * 0.4776% (0.57 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 18.66 +/- 0.38 0.000% * 0.5794% (0.69 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 17.92 +/- 0.38 0.000% * 0.1477% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.88 +/- 0.55 0.000% * 0.6754% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.09 +/- 1.28 0.000% * 0.1142% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 14.9: * O T HA ALA 20 - QB ALA 20 2.13 +/- 0.01 99.992% * 99.5063% (1.00 2.31 14.85) = 100.000% kept HA LEU 71 - QB ALA 20 10.34 +/- 0.20 0.008% * 0.3232% (0.38 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 19.88 +/- 0.22 0.000% * 0.1704% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 28.9: * O T HB2 CYS 21 - HA CYS 21 2.98 +/- 0.11 99.985% * 99.3161% (1.00 2.73 28.92) = 100.000% kept HB2 PHE 45 - HA CYS 21 13.06 +/- 0.20 0.014% * 0.2727% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.69 +/- 0.64 0.000% * 0.4113% (0.57 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.49, residual support = 28.9: * O T HB3 CYS 21 - HA CYS 21 2.39 +/- 0.10 99.999% * 99.4792% (0.69 2.49 28.92) = 100.000% kept HG2 MET 96 - HA CYS 21 15.60 +/- 0.74 0.001% * 0.5208% (0.45 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.43, residual support = 28.9: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.4647% (0.69 2.43 28.92) = 100.000% kept HG2 MET 96 - HB2 CYS 21 12.82 +/- 0.76 0.001% * 0.5353% (0.45 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.43, residual support = 28.9: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.2296% (0.69 2.43 28.92) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 12.03 +/- 0.40 0.001% * 0.3071% (0.26 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 22.91 +/- 0.76 0.000% * 0.4633% (0.39 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.6: * O T HB2 HIS 22 - HA HIS 22 2.44 +/- 0.04 100.000% * 98.5671% (0.76 2.30 33.62) = 100.000% kept HA LEU 63 - HA HIS 22 21.23 +/- 0.49 0.000% * 1.0678% (0.94 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 22.16 +/- 1.90 0.000% * 0.3651% (0.32 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.45, residual support = 33.6: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.01 99.999% * 99.5180% (0.95 3.45 33.62) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 22.61 +/- 1.00 0.001% * 0.4820% (0.79 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.6: * O T HA HIS 22 - HB2 HIS 22 2.44 +/- 0.04 99.996% * 98.2508% (0.76 2.30 33.62) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.51 +/- 0.72 0.004% * 0.8542% (0.76 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.78 +/- 0.37 0.000% * 0.8950% (0.79 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.6: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.6098% (0.80 4.26 33.62) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 23.18 +/- 1.43 0.000% * 0.3902% (0.67 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.45, residual support = 33.6: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.01 99.986% * 98.8266% (0.95 3.45 33.62) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.46 +/- 0.44 0.013% * 0.5730% (0.95 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.84 +/- 0.49 0.001% * 0.6004% (0.99 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.6: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.2220% (0.80 4.26 33.62) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.78 +/- 0.38 0.000% * 0.5798% (1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 23.85 +/- 1.74 0.000% * 0.1982% (0.34 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 18.8: * O T QG2 THR 23 - HA THR 23 2.74 +/- 0.51 99.940% * 98.3922% (0.80 3.25 18.76) = 100.000% kept QG2 THR 77 - HA THR 23 10.82 +/- 0.42 0.038% * 0.1684% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.49 +/- 0.20 0.011% * 0.5060% (0.67 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 16.30 +/- 0.30 0.003% * 0.3919% (0.52 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 15.40 +/- 0.67 0.005% * 0.1349% (0.18 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.44 +/- 0.70 0.002% * 0.1349% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.06 +/- 0.58 0.000% * 0.2716% (0.36 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.579, support = 2.93, residual support = 18.8: * O T HA THR 23 - QG2 THR 23 2.74 +/- 0.51 26.491% * 77.9250% (0.80 3.25 18.76) = 57.562% kept O HB THR 23 - QG2 THR 23 2.15 +/- 0.01 73.355% * 20.7475% (0.28 2.49 18.76) = 42.437% kept HA LEU 80 - QG2 THR 23 6.45 +/- 0.69 0.107% * 0.2463% (0.41 0.02 10.23) = 0.001% HA ASP- 78 - QG2 THR 23 10.86 +/- 0.88 0.004% * 0.5939% (0.99 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 8.58 +/- 1.44 0.037% * 0.0624% (0.10 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 12.15 +/- 0.84 0.003% * 0.0259% (0.04 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.44 +/- 0.70 0.000% * 0.1068% (0.18 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 15.40 +/- 0.67 0.001% * 0.0504% (0.08 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.36 +/- 1.10 0.000% * 0.0548% (0.09 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.81 +/- 0.71 0.000% * 0.0371% (0.06 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.14 +/- 0.53 0.000% * 0.1322% (0.22 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 17.32 +/- 0.76 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.39, residual support = 63.4: * O T QG1 VAL 24 - HA VAL 24 2.86 +/- 0.41 99.883% * 98.4472% (1.00 3.39 63.42) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.29 +/- 0.20 0.114% * 0.2603% (0.45 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 17.22 +/- 0.46 0.003% * 0.4849% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 27.03 +/- 1.24 0.000% * 0.5690% (0.98 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 24.82 +/- 0.62 0.000% * 0.2386% (0.41 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.39, residual support = 63.4: * O T HA VAL 24 - QG1 VAL 24 2.86 +/- 0.41 99.996% * 99.2713% (1.00 3.39 63.42) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.37 +/- 0.37 0.002% * 0.3787% (0.65 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 18.83 +/- 0.68 0.001% * 0.1303% (0.22 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 22.93 +/- 0.62 0.000% * 0.2197% (0.38 0.02 0.02) = 0.000% Distance limit 3.49 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 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.3: * O T HB2 GLU- 25 - HA GLU- 25 2.97 +/- 0.03 99.971% * 98.3063% (1.00 5.00 125.31) = 100.000% kept T HB2 GLU- 25 - HA SER 82 13.78 +/- 0.85 0.011% * 0.1274% (0.32 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.09 +/- 1.59 0.002% * 0.3854% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 16.30 +/- 0.58 0.004% * 0.2226% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.35 +/- 0.18 0.008% * 0.0721% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 21.06 +/- 0.52 0.001% * 0.3720% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.86 +/- 0.36 0.001% * 0.1341% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 19.76 +/- 0.90 0.001% * 0.0689% (0.18 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.39 +/- 1.23 0.000% * 0.1249% (0.32 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 25.13 +/- 0.31 0.000% * 0.1205% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 26.65 +/- 0.74 0.000% * 0.0435% (0.11 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 24.50 +/- 0.76 0.000% * 0.0223% (0.06 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.3: * O T HB3 GLU- 25 - HA GLU- 25 2.76 +/- 0.05 99.894% * 96.8331% (1.00 5.00 125.31) = 100.000% kept HG3 GLN 30 - HA GLU- 25 9.29 +/- 0.67 0.083% * 0.0966% (0.25 0.02 0.02) = 0.000% T HB ILE 19 - HA GLU- 25 13.11 +/- 0.39 0.009% * 0.2960% (0.76 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.67 +/- 0.90 0.007% * 0.1255% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 17.72 +/- 0.71 0.002% * 0.3664% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.17 +/- 0.54 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.21 +/- 0.46 0.001% * 0.0959% (0.25 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 20.86 +/- 0.57 0.001% * 0.1048% (0.27 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 25.23 +/- 0.55 0.000% * 0.3235% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 18.02 +/- 1.20 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.52 +/- 0.59 0.000% * 0.2349% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 27.06 +/- 0.65 0.000% * 0.2661% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 23.75 +/- 0.53 0.000% * 0.1125% (0.29 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.62 +/- 0.72 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.88 +/- 0.73 0.000% * 0.3474% (0.90 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 25.51 +/- 0.37 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 31.02 +/- 0.59 0.000% * 0.0761% (0.20 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 32.12 +/- 0.57 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 125.3: * O T HG2 GLU- 25 - HA GLU- 25 2.19 +/- 0.28 99.956% * 98.9747% (1.00 4.31 125.31) = 100.000% kept HB3 TRP 87 - HA SER 82 8.42 +/- 0.10 0.040% * 0.0667% (0.15 0.02 0.02) = 0.000% T HG2 GLU- 25 - HA SER 82 13.81 +/- 1.00 0.002% * 0.1487% (0.32 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 14.52 +/- 0.48 0.001% * 0.2058% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 21.12 +/- 0.59 0.000% * 0.1565% (0.34 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.15 +/- 0.23 0.000% * 0.0507% (0.11 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 33.21 +/- 0.54 0.000% * 0.1722% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 31.82 +/- 0.79 0.000% * 0.1276% (0.28 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 29.50 +/- 0.45 0.000% * 0.0558% (0.12 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 28.55 +/- 0.65 0.000% * 0.0413% (0.09 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 125.3: * O T HG3 GLU- 25 - HA GLU- 25 3.38 +/- 0.09 99.798% * 97.5748% (1.00 3.73 125.31) = 100.000% kept HB2 GLU- 79 - HA GLU- 25 12.46 +/- 0.38 0.041% * 0.3176% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.46 +/- 0.32 0.119% * 0.1029% (0.20 0.02 0.02) = 0.000% T HG3 GLU- 25 - HA SER 82 14.55 +/- 0.66 0.016% * 0.1696% (0.32 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 16.32 +/- 0.65 0.008% * 0.2348% (0.45 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.42 +/- 1.79 0.009% * 0.0761% (0.15 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 18.88 +/- 0.56 0.003% * 0.1605% (0.31 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.68 +/- 0.51 0.001% * 0.4954% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 24.83 +/- 1.89 0.001% * 0.2348% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 20.57 +/- 0.48 0.002% * 0.0892% (0.17 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.32 +/- 0.56 0.001% * 0.2755% (0.53 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 25.52 +/- 0.91 0.001% * 0.0761% (0.15 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 28.71 +/- 0.31 0.000% * 0.1456% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 28.02 +/- 0.33 0.000% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.3: * O T HA GLU- 25 - HB2 GLU- 25 2.97 +/- 0.03 99.979% * 99.1212% (1.00 5.00 125.31) = 100.000% kept HA ILE 19 - HB2 GLU- 25 13.95 +/- 0.52 0.010% * 0.3660% (0.92 0.02 0.02) = 0.000% T HA SER 82 - HB2 GLU- 25 13.78 +/- 0.85 0.011% * 0.2405% (0.61 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 24.64 +/- 0.31 0.000% * 0.2723% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 146 (2.20, 2.20, 28.95 ppm): 1 diagonal assignment: * HB2 GLU- 25 - HB2 GLU- 25 (1.00) kept Peak 147 (2.01, 2.20, 28.95 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.3: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.995% * 97.6826% (1.00 5.00 125.31) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.62 +/- 0.52 0.004% * 0.0974% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 12.84 +/- 0.50 0.001% * 0.2986% (0.76 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 17.69 +/- 0.70 0.000% * 0.3696% (0.95 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.43 +/- 0.67 0.000% * 0.3696% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.21 +/- 0.52 0.000% * 0.3264% (0.84 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 25.61 +/- 0.91 0.000% * 0.2370% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.32 +/- 0.58 0.000% * 0.2684% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 30.69 +/- 0.62 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 125.3: * O T HG2 GLU- 25 - HB2 GLU- 25 2.84 +/- 0.24 99.996% * 99.3355% (1.00 4.31 125.31) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 15.96 +/- 0.48 0.004% * 0.2065% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.94 +/- 0.52 0.001% * 0.1571% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 33.74 +/- 0.48 0.000% * 0.1729% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 32.33 +/- 0.79 0.000% * 0.1281% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 125.3: * O T HG3 GLU- 25 - HB2 GLU- 25 2.71 +/- 0.10 99.981% * 98.2914% (1.00 3.74 125.31) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.57 +/- 0.50 0.017% * 0.3185% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.94 +/- 0.69 0.001% * 0.2355% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 25.49 +/- 0.57 0.000% * 0.4968% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 24.96 +/- 2.01 0.000% * 0.2355% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.19 +/- 0.59 0.000% * 0.2763% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.29 +/- 0.30 0.000% * 0.1460% (0.28 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.3: * O T HA GLU- 25 - HB3 GLU- 25 2.76 +/- 0.05 99.987% * 99.1212% (1.00 5.00 125.31) = 100.000% kept T HA ILE 19 - HB3 GLU- 25 14.49 +/- 0.55 0.005% * 0.3660% (0.92 0.02 0.02) = 0.000% T HA SER 82 - HB3 GLU- 25 13.67 +/- 0.90 0.007% * 0.2405% (0.61 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 25.07 +/- 0.45 0.000% * 0.2723% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.3: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.8109% (1.00 5.00 125.31) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 17.95 +/- 1.69 0.000% * 0.3874% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.85 +/- 0.45 0.000% * 0.2238% (0.57 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.12 +/- 0.72 0.000% * 0.3739% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.78 +/- 0.70 0.000% * 0.1348% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 21.83 +/- 0.95 0.000% * 0.0692% (0.18 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 125.3: * O T HG2 GLU- 25 - HB3 GLU- 25 2.84 +/- 0.12 99.996% * 99.3545% (1.00 4.44 125.31) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 16.04 +/- 0.52 0.003% * 0.2006% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.25 +/- 0.46 0.000% * 0.1526% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 34.09 +/- 0.41 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 32.69 +/- 0.73 0.000% * 0.1244% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 125.3: * O T HG3 GLU- 25 - HB3 GLU- 25 2.32 +/- 0.06 99.993% * 98.3451% (1.00 3.87 125.31) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 11.93 +/- 0.66 0.006% * 0.3085% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.93 +/- 0.99 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 25.83 +/- 0.70 0.000% * 0.4812% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 25.24 +/- 2.11 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.41 +/- 0.52 0.000% * 0.2676% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 28.79 +/- 0.39 0.000% * 0.1414% (0.28 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 125.3: * O T HA GLU- 25 - HG2 GLU- 25 2.19 +/- 0.28 99.997% * 98.9827% (1.00 4.31 125.31) = 100.000% kept T HA SER 82 - HG2 GLU- 25 13.81 +/- 1.00 0.002% * 0.2784% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.12 +/- 0.51 0.001% * 0.4237% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 26.67 +/- 0.37 0.000% * 0.3153% (0.69 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 125.3: * O T HB2 GLU- 25 - HG2 GLU- 25 2.84 +/- 0.24 99.996% * 98.6242% (1.00 4.31 125.31) = 100.000% kept QG GLN 17 - HG2 GLU- 25 19.26 +/- 1.68 0.001% * 0.4482% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 18.34 +/- 0.66 0.002% * 0.2589% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.85 +/- 0.57 0.000% * 0.4326% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 22.30 +/- 0.61 0.000% * 0.1560% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 21.32 +/- 1.05 0.001% * 0.0801% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 125.3: * O T HB3 GLU- 25 - HG2 GLU- 25 2.84 +/- 0.12 99.955% * 97.3988% (1.00 4.44 125.31) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.76 +/- 0.59 0.037% * 0.1094% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.67 +/- 0.49 0.006% * 0.3352% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 18.86 +/- 0.78 0.001% * 0.4149% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.53 +/- 0.69 0.001% * 0.4149% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 27.03 +/- 0.57 0.000% * 0.3663% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.03 +/- 0.86 0.000% * 0.2660% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.64 +/- 0.60 0.000% * 0.3013% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.84 +/- 0.78 0.000% * 0.3933% (0.90 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 125.3: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 98.0735% (1.00 3.31 125.31) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 13.62 +/- 0.56 0.000% * 0.3592% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 17.16 +/- 1.00 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.27 +/- 0.64 0.000% * 0.5602% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 26.49 +/- 1.99 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 27.11 +/- 0.61 0.000% * 0.3115% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 30.41 +/- 0.28 0.000% * 0.1646% (0.28 0.02 0.02) = 0.000% Distance limit 2.50 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 = 3.73, residual support = 125.3: * O T HA GLU- 25 - HG3 GLU- 25 3.38 +/- 0.09 99.975% * 98.8244% (1.00 3.73 125.31) = 100.000% kept T HA SER 82 - HG3 GLU- 25 14.55 +/- 0.66 0.016% * 0.3217% (0.61 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.35 +/- 0.43 0.008% * 0.4896% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 27.10 +/- 0.33 0.000% * 0.3643% (0.69 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 125.3: * O T HB2 GLU- 25 - HG3 GLU- 25 2.71 +/- 0.10 99.998% * 98.4179% (1.00 3.74 125.31) = 100.000% kept QG GLN 17 - HG3 GLU- 25 19.50 +/- 1.68 0.001% * 0.5154% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 19.50 +/- 0.55 0.001% * 0.2977% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.75 +/- 0.48 0.000% * 0.4974% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 23.56 +/- 0.41 0.000% * 0.1794% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 22.66 +/- 0.93 0.000% * 0.0921% (0.18 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 125.3: * O T HB3 GLU- 25 - HG3 GLU- 25 2.32 +/- 0.06 99.991% * 97.0235% (1.00 3.87 125.31) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 11.45 +/- 0.61 0.007% * 0.1251% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.16 +/- 0.39 0.001% * 0.3835% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.30 +/- 0.66 0.000% * 0.4747% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 21.78 +/- 0.61 0.000% * 0.4747% (0.95 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 28.00 +/- 0.54 0.000% * 0.4192% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 27.64 +/- 0.68 0.000% * 0.3044% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.32 +/- 0.55 0.000% * 0.3447% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.79 +/- 0.68 0.000% * 0.4501% (0.90 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 125.3: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.1364% (1.00 3.31 125.31) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 17.48 +/- 0.51 0.000% * 0.2684% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 24.12 +/- 0.54 0.000% * 0.2042% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 36.05 +/- 0.47 0.000% * 0.2246% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 34.65 +/- 0.75 0.000% * 0.1664% (0.28 0.02 0.02) = 0.000% Distance limit 2.50 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 = 27.5: * O T HB THR 26 - HA THR 26 3.04 +/- 0.01 99.999% * 36.7127% (1.00 0.02 27.46) = 99.999% kept HA ASP- 62 - HA THR 26 23.53 +/- 0.37 0.000% * 33.8901% (0.92 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 31.15 +/- 0.40 0.000% * 29.3972% (0.80 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 20 structures by 0.49 A, eliminated. Peak unassigned. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 27.5: * O T QG2 THR 26 - HA THR 26 2.57 +/- 0.04 99.990% * 96.9326% (1.00 2.81 27.46) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.44 +/- 0.48 0.008% * 0.6190% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 21.99 +/- 1.06 0.000% * 0.6840% (0.99 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.40 +/- 0.77 0.001% * 0.1919% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.53 +/- 0.74 0.000% * 0.4465% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 19.86 +/- 0.92 0.000% * 0.1366% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 26.24 +/- 1.39 0.000% * 0.6660% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.78 +/- 0.66 0.000% * 0.1366% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 26.34 +/- 0.39 0.000% * 0.0934% (0.14 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 27.30 +/- 1.06 0.000% * 0.0934% (0.14 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 27.4: * O T HA THR 26 - HB THR 26 3.04 +/- 0.01 99.539% * 22.7542% (1.00 0.02 27.46) = 99.861% kept HA ASN 28 - HB THR 26 7.86 +/- 0.11 0.338% * 7.0230% (0.31 0.02 0.02) = 0.105% HA ILE 19 - HB THR 26 9.53 +/- 0.36 0.109% * 5.6738% (0.25 0.02 0.02) = 0.027% HA ALA 34 - HB THR 26 14.14 +/- 0.39 0.010% * 11.0757% (0.49 0.02 0.02) = 0.005% HA1 GLY 101 - HB THR 26 18.28 +/- 2.34 0.003% * 15.6300% (0.69 0.02 0.02) = 0.002% HA CYS 53 - HB THR 26 20.86 +/- 0.39 0.001% * 11.0757% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 28.00 +/- 0.44 0.000% * 19.0059% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 24.27 +/- 0.42 0.000% * 7.7616% (0.34 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 20 structures by 0.34 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): 10 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 27.5: * O T QG2 THR 26 - HB THR 26 2.15 +/- 0.01 99.992% * 97.0818% (1.00 2.96 27.46) = 100.000% kept HB2 LYS+ 74 - HB THR 26 10.50 +/- 0.51 0.008% * 0.5889% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 21.17 +/- 1.05 0.000% * 0.6508% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 18.98 +/- 0.85 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.10 +/- 0.78 0.000% * 0.4248% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 26.01 +/- 1.36 0.000% * 0.6337% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 20.40 +/- 0.95 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.40 +/- 0.72 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 25.83 +/- 1.03 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.81 +/- 0.43 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 27.5: * O T HA THR 26 - QG2 THR 26 2.57 +/- 0.04 99.191% * 97.6400% (1.00 2.81 27.46) = 99.998% kept HA ILE 19 - QG2 THR 26 6.36 +/- 0.32 0.450% * 0.1733% (0.25 0.02 0.02) = 0.001% HA ASN 28 - QG2 THR 26 6.66 +/- 0.12 0.329% * 0.2146% (0.31 0.02 0.02) = 0.001% HA ALA 34 - QG2 THR 26 10.34 +/- 0.40 0.024% * 0.3384% (0.49 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.78 +/- 1.95 0.004% * 0.4775% (0.69 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 17.18 +/- 0.34 0.001% * 0.3384% (0.49 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.57 +/- 0.30 0.001% * 0.2371% (0.34 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.84 +/- 0.34 0.000% * 0.5807% (0.84 0.02 0.02) = 0.000% Distance limit 3.11 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 = 27.5: * O T HB THR 26 - QG2 THR 26 2.15 +/- 0.01 100.000% * 98.8475% (1.00 2.96 27.46) = 100.000% kept HA ASP- 62 - QG2 THR 26 17.34 +/- 0.34 0.000% * 0.6171% (0.92 0.02 0.02) = 0.000% T HA SER 117 - QG2 THR 26 24.39 +/- 0.35 0.000% * 0.5353% (0.80 0.02 0.02) = 0.000% Distance limit 3.01 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 = 97.2: * O T HB2 TRP 27 - HA TRP 27 2.98 +/- 0.04 99.983% * 99.3516% (1.00 4.44 97.23) = 100.000% kept HA THR 77 - HA TRP 27 12.83 +/- 0.37 0.016% * 0.2007% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.80 +/- 0.34 0.001% * 0.4477% (1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 176 (2.99, 4.49, 60.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 97.2: * O T HB3 TRP 27 - HA TRP 27 2.31 +/- 0.06 99.995% * 98.7362% (1.00 4.44 97.23) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.44 +/- 0.44 0.001% * 0.4436% (1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 14.88 +/- 0.56 0.001% * 0.1993% (0.45 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 15.44 +/- 0.27 0.001% * 0.2164% (0.49 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.80 +/- 1.31 0.001% * 0.3054% (0.69 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 16.73 +/- 0.55 0.001% * 0.0990% (0.22 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 = 97.2: * O T HA TRP 27 - HB2 TRP 27 2.98 +/- 0.04 99.996% * 98.9963% (1.00 4.44 97.23) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.58 +/- 0.93 0.003% * 0.4118% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 19.90 +/- 0.50 0.001% * 0.3572% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.58 +/- 0.54 0.000% * 0.2347% (0.53 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 97.2: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 98.8702% (1.00 4.97 97.23) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 16.52 +/- 0.51 0.000% * 0.3966% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 16.83 +/- 1.50 0.000% * 0.2730% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 16.58 +/- 0.48 0.000% * 0.1782% (0.45 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 16.93 +/- 0.44 0.000% * 0.1935% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.21 +/- 0.69 0.000% * 0.0885% (0.22 0.02 0.02) = 0.000% Distance limit 2.95 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 = 97.2: * O T HA TRP 27 - HB3 TRP 27 2.31 +/- 0.06 99.999% * 98.9970% (1.00 4.44 97.23) = 100.000% kept HA ALA 91 - HB3 TRP 27 16.75 +/- 0.90 0.001% * 0.4115% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.81 +/- 0.58 0.000% * 0.3570% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 22.18 +/- 0.45 0.000% * 0.2345% (0.53 0.02 0.02) = 0.000% Distance limit 3.60 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 = 97.2: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.998% * 99.4211% (1.00 4.97 97.23) = 100.000% kept HA THR 77 - HB3 TRP 27 10.81 +/- 0.38 0.002% * 0.1792% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 18.37 +/- 0.48 0.000% * 0.3997% (1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 89.1: * O T HB2 ASN 28 - HA ASN 28 3.02 +/- 0.03 99.415% * 98.1887% (1.00 4.20 89.13) = 99.998% kept QE LYS+ 33 - HA ASN 28 9.50 +/- 1.51 0.204% * 0.4582% (0.98 0.02 0.02) = 0.001% T HB2 ASN 35 - HA ASN 28 8.26 +/- 0.87 0.301% * 0.2096% (0.45 0.02 0.02) = 0.001% HB2 ASP- 86 - HA ASN 28 10.22 +/- 0.45 0.069% * 0.3743% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 17.94 +/- 0.47 0.002% * 0.2459% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.79 +/- 0.36 0.007% * 0.0721% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 22.40 +/- 0.79 0.001% * 0.4511% (0.97 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 89.1: * O T HB3 ASN 28 - HA ASN 28 2.68 +/- 0.10 99.040% * 99.2690% (1.00 4.20 89.13) = 99.996% kept HG2 GLN 30 - HA ASN 28 5.97 +/- 0.45 0.959% * 0.4363% (0.92 0.02 6.62) = 0.004% QE LYS+ 121 - HA ASN 28 20.48 +/- 1.16 0.001% * 0.2119% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 23.66 +/- 1.18 0.000% * 0.0828% (0.18 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 89.1: * O T HA ASN 28 - HB2 ASN 28 3.02 +/- 0.03 93.707% * 96.8063% (1.00 4.20 89.13) = 99.990% kept HA THR 26 - HB2 ASN 28 5.29 +/- 0.23 3.421% * 0.1422% (0.31 0.02 0.02) = 0.005% HA ALA 34 - HB2 ASN 35 5.99 +/- 0.45 1.754% * 0.1356% (0.29 0.02 18.43) = 0.003% HA1 GLY 101 - HB2 ASN 35 7.38 +/- 1.42 0.771% * 0.1148% (0.25 0.02 0.02) = 0.001% T HA ASN 28 - HB2 ASN 35 8.26 +/- 0.87 0.282% * 0.1434% (0.31 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.22 +/- 0.22 0.022% * 0.4360% (0.95 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 13.91 +/- 2.17 0.015% * 0.3690% (0.80 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.82 +/- 0.86 0.018% * 0.0442% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.39 +/- 0.41 0.008% * 0.0807% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 25.68 +/- 0.51 0.000% * 0.4599% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 24.06 +/- 0.61 0.000% * 0.1430% (0.31 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 28.66 +/- 0.50 0.000% * 0.2981% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 29.28 +/- 0.44 0.000% * 0.2981% (0.65 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 21.24 +/- 0.98 0.001% * 0.0251% (0.05 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.49 +/- 0.62 0.000% * 0.0927% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 26.25 +/- 0.88 0.000% * 0.0754% (0.16 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 32.41 +/- 0.80 0.000% * 0.2425% (0.53 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 32.14 +/- 0.88 0.000% * 0.0927% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 89.1: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.960% * 99.0967% (1.00 5.13 89.13) = 100.000% kept HG2 GLN 30 - HB2 ASN 28 6.77 +/- 0.29 0.031% * 0.3566% (0.92 0.02 6.62) = 0.000% T HB3 ASN 28 - HB2 ASN 35 9.16 +/- 1.02 0.006% * 0.1202% (0.31 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 35 10.57 +/- 0.89 0.002% * 0.1109% (0.29 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 18.14 +/- 1.01 0.000% * 0.0539% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 23.10 +/- 1.16 0.000% * 0.1732% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 26.34 +/- 1.14 0.000% * 0.0676% (0.18 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 22.08 +/- 1.23 0.000% * 0.0210% (0.05 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 89.1: * O T HA ASN 28 - HB3 ASN 28 2.68 +/- 0.10 99.317% * 97.6527% (1.00 4.20 89.13) = 99.999% kept HA THR 26 - HB3 ASN 28 6.34 +/- 0.34 0.651% * 0.1435% (0.31 0.02 0.02) = 0.001% HA ALA 34 - HB3 ASN 28 11.63 +/- 0.47 0.015% * 0.4399% (0.95 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 12.93 +/- 2.38 0.012% * 0.3723% (0.80 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 15.03 +/- 0.91 0.004% * 0.0814% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 25.65 +/- 0.63 0.000% * 0.4640% (1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 28.51 +/- 0.63 0.000% * 0.3008% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 29.89 +/- 0.80 0.000% * 0.3008% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 32.01 +/- 0.80 0.000% * 0.2446% (0.53 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.93, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 89.1: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.985% * 98.5122% (1.00 5.13 89.13) = 100.000% kept QE LYS+ 33 - HB3 ASN 28 10.13 +/- 1.85 0.007% * 0.3764% (0.98 0.02 0.02) = 0.000% T HB2 ASN 35 - HB3 ASN 28 9.16 +/- 1.02 0.006% * 0.1721% (0.45 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 11.40 +/- 0.78 0.001% * 0.3075% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 18.87 +/- 1.02 0.000% * 0.2020% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.99 +/- 0.89 0.000% * 0.0592% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 24.21 +/- 0.87 0.000% * 0.3706% (0.97 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 4.81, residual support = 89.2: * O T HB2 GLU- 29 - HA GLU- 29 3.00 +/- 0.05 99.224% * 96.8460% (1.00 4.81 89.23) = 99.999% kept T HB2 GLU- 29 - HA LYS+ 33 8.62 +/- 0.38 0.182% * 0.1103% (0.27 0.02 0.02) = 0.000% T HB2 GLU- 29 - HA GLN 32 8.40 +/- 0.11 0.206% * 0.0901% (0.22 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 10.17 +/- 0.76 0.073% * 0.0414% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 10.07 +/- 0.87 0.081% * 0.0338% (0.08 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 13.27 +/- 1.94 0.020% * 0.1242% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 9.93 +/- 0.96 0.090% * 0.0218% (0.05 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 12.68 +/- 1.12 0.020% * 0.0796% (0.20 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 11.97 +/- 2.05 0.043% * 0.0341% (0.08 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 15.14 +/- 0.94 0.006% * 0.1510% (0.37 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.38 +/- 0.45 0.006% * 0.1510% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.82 +/- 0.71 0.002% * 0.1804% (0.45 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.72 +/- 0.41 0.007% * 0.0414% (0.10 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 19.26 +/- 1.77 0.002% * 0.1804% (0.45 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 17.56 +/- 0.35 0.002% * 0.1119% (0.28 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.24 +/- 1.01 0.015% * 0.0178% (0.04 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.36 +/- 1.94 0.007% * 0.0278% (0.07 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.71 +/- 0.58 0.001% * 0.2764% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 16.03 +/- 0.40 0.004% * 0.0338% (0.08 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 27.32 +/- 1.38 0.000% * 0.3944% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.10 +/- 0.52 0.001% * 0.0619% (0.15 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 20.94 +/- 0.43 0.001% * 0.0758% (0.19 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 26.88 +/- 0.51 0.000% * 0.3222% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 18.45 +/- 0.44 0.002% * 0.0307% (0.08 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 19.92 +/- 1.44 0.001% * 0.0404% (0.10 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 18.47 +/- 0.45 0.002% * 0.0251% (0.06 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.98 +/- 0.60 0.001% * 0.0404% (0.10 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.88 +/- 0.63 0.001% * 0.0495% (0.12 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 22.28 +/- 1.42 0.001% * 0.0495% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 25.28 +/- 0.44 0.000% * 0.0884% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 25.74 +/- 0.47 0.000% * 0.0722% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 28.33 +/- 1.07 0.000% * 0.0883% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 29.88 +/- 1.05 0.000% * 0.1082% (0.27 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.04 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.888, support = 5.02, residual support = 89.2: O HB3 GLU- 29 - HA GLU- 29 2.67 +/- 0.10 51.394% * 43.4710% (0.80 4.97 89.23) = 55.201% kept * O T HG3 GLU- 29 - HA GLU- 29 2.92 +/- 0.25 32.666% * 55.4927% (1.00 5.09 89.23) = 44.788% kept QB GLU- 36 - HA LYS+ 33 3.41 +/- 0.34 14.032% * 0.0291% (0.13 0.02 0.02) = 0.010% QB GLU- 36 - HA GLN 32 4.83 +/- 0.29 1.556% * 0.0238% (0.11 0.02 0.02) = 0.001% HB3 GLU- 29 - HA LYS+ 33 7.43 +/- 0.40 0.118% * 0.0479% (0.22 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 8.50 +/- 0.35 0.050% * 0.1062% (0.49 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.93 +/- 0.12 0.074% * 0.0391% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.60 +/- 0.22 0.046% * 0.0489% (0.22 0.02 0.02) = 0.000% T HG3 GLU- 29 - HA LYS+ 33 9.40 +/- 0.61 0.029% * 0.0599% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.88 +/- 0.33 0.020% * 0.0435% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.92 +/- 0.28 0.011% * 0.0355% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.71 +/- 0.31 0.001% * 0.1585% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.07 +/- 0.42 0.002% * 0.0897% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 22.63 +/- 1.26 0.000% * 0.2065% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 18.60 +/- 0.51 0.000% * 0.0201% (0.09 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.13 +/- 0.46 0.000% * 0.0246% (0.11 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 23.72 +/- 0.98 0.000% * 0.0462% (0.21 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 26.35 +/- 0.97 0.000% * 0.0566% (0.26 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 89.2: * O T HG2 GLU- 29 - HA GLU- 29 2.35 +/- 0.31 99.736% * 97.6025% (1.00 4.48 89.23) = 100.000% kept T HG2 GLU- 29 - HA LYS+ 33 8.18 +/- 0.70 0.161% * 0.1196% (0.27 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA GLN 32 7.90 +/- 0.32 0.092% * 0.0977% (0.22 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 15.60 +/- 0.60 0.002% * 0.4208% (0.96 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.35 +/- 0.90 0.002% * 0.0942% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 19.10 +/- 0.28 0.000% * 0.2821% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.89 +/- 0.77 0.001% * 0.0971% (0.22 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 15.02 +/- 0.81 0.003% * 0.0217% (0.05 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 19.18 +/- 0.87 0.000% * 0.1154% (0.26 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 17.01 +/- 0.69 0.001% * 0.0266% (0.06 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.80 +/- 0.58 0.000% * 0.2645% (0.61 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.28 +/- 0.41 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.60 +/- 0.84 0.000% * 0.2821% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.89 +/- 0.63 0.000% * 0.1087% (0.25 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.80 +/- 0.34 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 24.30 +/- 0.65 0.000% * 0.0725% (0.17 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.73 +/- 0.59 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.46 +/- 0.84 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 25.70 +/- 0.63 0.000% * 0.0592% (0.14 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.82 +/- 0.52 0.000% * 0.0298% (0.07 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.58 +/- 0.85 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 2 structures by 0.02 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.81, residual support = 89.2: * O T HA GLU- 29 - HB2 GLU- 29 3.00 +/- 0.05 99.584% * 97.4637% (1.00 4.81 89.23) = 99.999% kept T HA LYS+ 33 - HB2 GLU- 29 8.62 +/- 0.38 0.182% * 0.3839% (0.95 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.40 +/- 0.11 0.207% * 0.1819% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 13.48 +/- 0.63 0.013% * 0.4058% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 14.94 +/- 0.83 0.007% * 0.4022% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.58 +/- 0.50 0.005% * 0.2787% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 20.99 +/- 0.73 0.001% * 0.2947% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 20.91 +/- 0.26 0.001% * 0.1975% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 28.92 +/- 0.56 0.000% * 0.2787% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 25.32 +/- 0.81 0.000% * 0.1128% (0.28 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 4.61, residual support = 89.2: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 87.635% * 44.1098% (0.80 4.60 89.23) = 84.978% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.43 +/- 0.04 12.363% * 55.2752% (1.00 4.62 89.23) = 15.022% kept QB GLU- 36 - HB2 GLU- 29 10.67 +/- 0.33 0.002% * 0.1165% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 12.87 +/- 0.40 0.001% * 0.0984% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.43 +/- 0.30 0.000% * 0.1738% (0.73 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 21.42 +/- 1.38 0.000% * 0.2264% (0.95 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 89.2: * O T HG2 GLU- 29 - HB2 GLU- 29 3.04 +/- 0.05 99.987% * 98.4236% (1.00 4.17 89.23) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.69 +/- 0.54 0.005% * 0.4558% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.54 +/- 0.39 0.003% * 0.3056% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 16.84 +/- 0.72 0.004% * 0.1052% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.47 +/- 0.60 0.000% * 0.2865% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.31 +/- 0.89 0.000% * 0.3056% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.18 +/- 0.67 0.001% * 0.1178% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 89.2: * O T HA GLU- 29 - HG2 GLU- 29 2.35 +/- 0.31 99.741% * 97.2778% (1.00 4.48 89.23) = 99.999% kept T HA LYS+ 33 - HG2 GLU- 29 8.18 +/- 0.70 0.161% * 0.4120% (0.95 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 7.90 +/- 0.32 0.092% * 0.1953% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLU- 29 15.93 +/- 0.98 0.003% * 0.4355% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.01 +/- 0.88 0.002% * 0.2992% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 16.27 +/- 0.90 0.001% * 0.4317% (0.99 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.66 +/- 0.76 0.000% * 0.3163% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 22.75 +/- 0.35 0.000% * 0.2120% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 31.33 +/- 0.84 0.000% * 0.2992% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.09 +/- 0.90 0.000% * 0.1211% (0.28 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 89.2: * O T HB2 GLU- 29 - HG2 GLU- 29 3.04 +/- 0.05 99.933% * 16.9500% (1.00 0.02 89.23) = 99.980% kept QG GLU- 14 - HG2 GLU- 29 13.09 +/- 2.20 0.033% * 5.2316% (0.31 0.02 0.02) = 0.010% QG GLU- 15 - HG2 GLU- 29 13.18 +/- 1.43 0.020% * 3.3544% (0.20 0.02 0.02) = 0.004% HB3 PHE 72 - HG2 GLU- 29 16.44 +/- 0.94 0.004% * 6.3615% (0.38 0.02 0.02) = 0.002% HG2 GLU- 100 - HG2 GLU- 29 17.18 +/- 1.08 0.003% * 6.3615% (0.38 0.02 0.02) = 0.001% HB3 ASP- 76 - HG2 GLU- 29 18.09 +/- 0.78 0.002% * 7.5992% (0.45 0.02 0.02) = 0.001% QG GLN 90 - HG2 GLU- 29 20.26 +/- 1.92 0.001% * 7.5992% (0.45 0.02 0.02) = 0.001% HB2 ASP- 44 - HG2 GLU- 29 18.65 +/- 0.75 0.002% * 4.7127% (0.28 0.02 0.02) = 0.001% HB2 ASP- 105 - HG2 GLU- 29 24.64 +/- 0.72 0.000% * 11.6431% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 28.32 +/- 1.53 0.000% * 16.6143% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 28.37 +/- 0.88 0.000% * 13.5725% (0.80 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 20 structures by 0.36 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 4.45, residual support = 89.2: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 90.487% * 55.6810% (1.00 4.45 89.23) = 92.384% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.56 +/- 0.07 9.509% * 43.6765% (0.80 4.36 89.23) = 7.616% kept T QB GLU- 36 - HG2 GLU- 29 9.80 +/- 0.49 0.003% * 0.1217% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.23 +/- 0.48 0.000% * 0.1028% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.57 +/- 0.61 0.000% * 0.1815% (0.73 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 23.61 +/- 1.39 0.000% * 0.2365% (0.95 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.953, support = 4.84, residual support = 160.7: * O T HB2 GLN 30 - HA GLN 30 2.46 +/- 0.10 60.932% * 53.3939% (1.00 4.87 160.66) = 64.721% kept O T HG3 GLN 30 - HA GLN 30 2.70 +/- 0.31 39.044% * 45.4204% (0.87 4.78 160.66) = 35.279% kept QB GLU- 15 - HA GLN 30 9.90 +/- 0.91 0.018% * 0.0384% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 13.12 +/- 1.18 0.003% * 0.2173% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.90 +/- 0.69 0.002% * 0.0384% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.86 +/- 0.61 0.001% * 0.1067% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 21.05 +/- 0.71 0.000% * 0.1241% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 24.90 +/- 0.57 0.000% * 0.2193% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 25.00 +/- 0.42 0.000% * 0.2024% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 29.37 +/- 0.54 0.000% * 0.1902% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.27 +/- 0.61 0.000% * 0.0488% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 4.69, residual support = 137.4: * O T HB3 GLN 30 - HA GLN 30 3.02 +/- 0.08 29.579% * 91.6414% (1.00 5.24 160.66) = 85.469% kept QB LYS+ 33 - HA GLN 30 2.58 +/- 0.41 70.413% * 6.5452% (0.25 1.50 0.84) = 14.531% kept HB3 LYS+ 38 - HA GLN 30 12.92 +/- 0.24 0.005% * 0.3311% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 17.56 +/- 0.66 0.001% * 0.1439% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.71 +/- 0.49 0.001% * 0.1314% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 17.99 +/- 0.33 0.001% * 0.0613% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 19.55 +/- 2.61 0.001% * 0.0613% (0.18 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.72 +/- 0.47 0.000% * 0.2923% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 24.66 +/- 0.59 0.000% * 0.3378% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.18 +/- 0.56 0.000% * 0.2923% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 22.68 +/- 1.44 0.000% * 0.1080% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 28.69 +/- 0.58 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 160.7: * O T HG2 GLN 30 - HA GLN 30 3.09 +/- 0.33 99.422% * 99.3390% (1.00 5.86 160.66) = 99.998% kept HB3 ASN 28 - HA GLN 30 7.53 +/- 0.22 0.575% * 0.3128% (0.92 0.02 6.62) = 0.002% QE LYS+ 121 - HA GLN 30 19.69 +/- 1.33 0.002% * 0.2327% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 21.05 +/- 1.09 0.001% * 0.1156% (0.34 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 160.7: * O T HA GLN 30 - HB2 GLN 30 2.46 +/- 0.10 99.805% * 98.6499% (1.00 4.87 160.66) = 100.000% kept HB THR 39 - HB2 GLN 30 7.97 +/- 0.80 0.108% * 0.1010% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 8.28 +/- 0.61 0.079% * 0.0625% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 13.79 +/- 1.62 0.005% * 0.1126% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 16.02 +/- 0.97 0.001% * 0.2294% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 21.64 +/- 0.60 0.000% * 0.3096% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.35 +/- 0.61 0.000% * 0.4015% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.14 +/- 0.60 0.001% * 0.0625% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 21.38 +/- 0.50 0.000% * 0.0709% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.04, 2.04, 28.09 ppm): 1 diagonal assignment: * HB2 GLN 30 - HB2 GLN 30 (1.00) kept Peak 214 (1.89, 2.04, 28.09 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 160.7: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.476% * 97.4417% (1.00 4.14 160.66) = 99.999% kept QB LYS+ 33 - HB2 GLN 30 4.24 +/- 0.22 0.523% * 0.1175% (0.25 0.02 0.84) = 0.001% HB3 LYS+ 38 - HB2 GLN 30 13.14 +/- 0.39 0.001% * 0.4456% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.91 +/- 0.61 0.000% * 0.1937% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.76 +/- 0.66 0.000% * 0.1768% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 16.02 +/- 0.41 0.000% * 0.0825% (0.18 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 21.34 +/- 0.49 0.000% * 0.3935% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.88 +/- 0.47 0.000% * 0.3935% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 22.54 +/- 0.65 0.000% * 0.4546% (0.97 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 20.07 +/- 2.42 0.000% * 0.0825% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 21.01 +/- 1.45 0.000% * 0.1454% (0.31 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 26.45 +/- 0.57 0.000% * 0.0727% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 160.7: * O T HG2 GLN 30 - HB2 GLN 30 2.99 +/- 0.16 99.798% * 99.3597% (1.00 6.06 160.66) = 99.999% kept HB3 ASN 28 - HB2 GLN 30 8.51 +/- 0.12 0.198% * 0.3029% (0.92 0.02 6.62) = 0.001% QE LYS+ 121 - HB2 GLN 30 18.16 +/- 1.35 0.002% * 0.2254% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 19.10 +/- 1.13 0.002% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 160.7: * O T HA GLN 30 - HB3 GLN 30 3.02 +/- 0.08 99.700% * 98.7432% (1.00 5.24 160.66) = 100.000% kept HB THR 39 - HB3 GLN 30 9.10 +/- 0.88 0.156% * 0.0940% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 9.37 +/- 0.65 0.121% * 0.0582% (0.15 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 14.43 +/- 0.91 0.009% * 0.2135% (0.57 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 15.10 +/- 1.65 0.009% * 0.1048% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 21.41 +/- 0.48 0.001% * 0.2882% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.04 +/- 0.44 0.003% * 0.0582% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 23.75 +/- 0.51 0.000% * 0.3738% (0.99 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 21.53 +/- 0.44 0.001% * 0.0660% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 160.6: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 96.272% * 97.0556% (1.00 4.14 160.66) = 99.984% kept O HG3 GLN 30 - HB3 GLN 30 3.02 +/- 0.06 3.724% * 0.4070% (0.87 0.02 160.66) = 0.016% HB3 GLU- 100 - HB3 GLN 30 13.34 +/- 1.08 0.001% * 0.4651% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 GLN 30 10.77 +/- 0.89 0.002% * 0.0822% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.38 +/- 0.51 0.001% * 0.0822% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 17.01 +/- 0.68 0.000% * 0.2284% (0.49 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 18.28 +/- 0.65 0.000% * 0.2657% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 22.25 +/- 0.41 0.000% * 0.4332% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 23.05 +/- 0.54 0.000% * 0.4692% (1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 26.89 +/- 0.44 0.000% * 0.4070% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.64 +/- 0.57 0.000% * 0.1045% (0.22 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.07, residual support = 160.7: * O T HG2 GLN 30 - HB3 GLN 30 2.57 +/- 0.16 99.791% * 99.3617% (1.00 6.07 160.66) = 99.999% kept HB3 ASN 28 - HB3 GLN 30 7.24 +/- 0.37 0.208% * 0.3020% (0.92 0.02 6.62) = 0.001% QE LYS+ 121 - HB3 GLN 30 18.42 +/- 1.30 0.001% * 0.2247% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 19.81 +/- 1.13 0.001% * 0.1116% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.84, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 160.7: * O T HA GLN 30 - HG2 GLN 30 3.09 +/- 0.33 99.829% * 98.8762% (1.00 5.86 160.66) = 100.000% kept HB THR 39 - HG2 GLN 30 10.71 +/- 0.70 0.070% * 0.0841% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 10.65 +/- 0.60 0.065% * 0.0520% (0.15 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 14.55 +/- 1.06 0.015% * 0.1909% (0.57 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 14.50 +/- 1.87 0.014% * 0.0938% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 21.72 +/- 0.61 0.001% * 0.2577% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 24.21 +/- 0.67 0.001% * 0.3342% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 18.37 +/- 0.85 0.003% * 0.0520% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.23 +/- 0.53 0.001% * 0.0591% (0.18 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 6.4, residual support = 160.6: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 95.746% * 97.7454% (0.87 6.40 160.66) = 99.984% kept * O T HB2 GLN 30 - HG2 GLN 30 2.99 +/- 0.16 4.251% * 0.3519% (1.00 0.02 160.66) = 0.016% QB GLU- 15 - HG2 GLN 30 10.89 +/- 0.71 0.002% * 0.0616% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 15.40 +/- 1.14 0.000% * 0.3488% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 13.15 +/- 0.55 0.001% * 0.0616% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.72 +/- 0.66 0.000% * 0.1713% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 19.15 +/- 0.83 0.000% * 0.1992% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 24.06 +/- 0.62 0.000% * 0.3248% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 24.75 +/- 0.52 0.000% * 0.3519% (1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 27.44 +/- 0.59 0.000% * 0.3052% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.33 +/- 0.59 0.000% * 0.0783% (0.22 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.89, 2.73, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.07, residual support = 160.7: * O T HB3 GLN 30 - HG2 GLN 30 2.57 +/- 0.16 98.422% * 98.2435% (1.00 6.07 160.66) = 99.999% kept QB LYS+ 33 - HG2 GLN 30 5.37 +/- 0.55 1.570% * 0.0807% (0.25 0.02 0.84) = 0.001% HB3 LYS+ 38 - HG2 GLN 30 15.62 +/- 0.25 0.002% * 0.3060% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.55 +/- 0.80 0.002% * 0.1214% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 17.32 +/- 0.85 0.001% * 0.1330% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 22.73 +/- 0.70 0.000% * 0.3121% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 22.14 +/- 0.56 0.000% * 0.2702% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 23.13 +/- 0.48 0.000% * 0.2702% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 18.20 +/- 0.49 0.001% * 0.0566% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 20.65 +/- 1.85 0.000% * 0.0998% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 20.73 +/- 2.85 0.001% * 0.0566% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 26.59 +/- 0.64 0.000% * 0.0499% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.7: * O T HB2 LEU 31 - HA LEU 31 3.02 +/- 0.01 99.320% * 97.5451% (1.00 6.00 232.73) = 99.999% kept HG LEU 98 - HA LEU 31 7.57 +/- 0.53 0.442% * 0.1711% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 99 - HA LEU 31 9.60 +/- 0.57 0.103% * 0.2716% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 9.90 +/- 0.31 0.081% * 0.2361% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.13 +/- 0.40 0.015% * 0.3138% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 12.79 +/- 0.38 0.017% * 0.1337% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 14.41 +/- 0.44 0.009% * 0.2604% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 16.42 +/- 0.66 0.004% * 0.2916% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 14.53 +/- 0.33 0.008% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 21.51 +/- 0.85 0.001% * 0.2103% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.89 +/- 0.60 0.001% * 0.1220% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.77 +/- 0.72 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.7: * O T HB3 LEU 31 - HA LEU 31 2.48 +/- 0.06 99.972% * 98.9290% (1.00 6.00 232.73) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.51 +/- 0.30 0.018% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.57 +/- 0.25 0.006% * 0.2133% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.00 +/- 0.32 0.002% * 0.0578% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 21.03 +/- 0.45 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.23 +/- 0.37 0.001% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.62 +/- 0.70 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 25.70 +/- 1.20 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 5.97, residual support = 232.5: * O T HG LEU 31 - HA LEU 31 3.41 +/- 0.39 53.905% * 98.8701% (0.80 5.98 232.73) = 99.898% kept QG1 VAL 41 - HA LEU 31 3.54 +/- 0.22 43.657% * 0.1030% (0.25 0.02 0.02) = 0.084% QD2 LEU 73 - HA LEU 31 5.79 +/- 0.35 2.435% * 0.3812% (0.92 0.02 1.23) = 0.017% QD1 ILE 56 - HA LEU 31 19.39 +/- 0.32 0.002% * 0.4120% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.70 +/- 0.77 0.002% * 0.2338% (0.57 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.84, residual support = 232.7: * T QD1 LEU 31 - HA LEU 31 3.49 +/- 0.09 100.000% *100.0000% (1.00 4.84 232.73) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.73, residual support = 232.7: * T QD2 LEU 31 - HA LEU 31 2.02 +/- 0.32 99.882% * 99.5057% (1.00 5.73 232.73) = 100.000% kept QG2 VAL 83 - HA LEU 31 8.28 +/- 0.41 0.029% * 0.2521% (0.73 0.02 0.02) = 0.000% T QG2 VAL 43 - HA LEU 31 7.43 +/- 0.44 0.085% * 0.0866% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 11.87 +/- 0.27 0.004% * 0.1556% (0.45 0.02 0.02) = 0.000% Distance limit 3.16 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 = 232.7: * O T HA LEU 31 - HB2 LEU 31 3.02 +/- 0.01 100.000% *100.0000% (1.00 6.00 232.73) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.7: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.992% * 98.9290% (1.00 6.00 232.73) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 8.63 +/- 0.24 0.007% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 13.03 +/- 0.33 0.001% * 0.2133% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.37 +/- 0.37 0.000% * 0.0578% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 23.39 +/- 0.51 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.35 +/- 0.40 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 23.01 +/- 0.69 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 27.51 +/- 1.23 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.7: * O T HG LEU 31 - HB2 LEU 31 2.34 +/- 0.22 99.278% * 98.8757% (0.80 6.01 232.73) = 99.999% kept QD2 LEU 73 - HB2 LEU 31 7.39 +/- 0.43 0.173% * 0.3793% (0.92 0.02 1.23) = 0.001% QG1 VAL 41 - HB2 LEU 31 5.92 +/- 0.23 0.548% * 0.1025% (0.25 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 LEU 31 20.62 +/- 0.38 0.000% * 0.4100% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 22.14 +/- 0.79 0.000% * 0.2326% (0.57 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.7: * O T QD1 LEU 31 - HB2 LEU 31 2.72 +/- 0.06 100.000% *100.0000% (1.00 4.87 232.73) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.7: * O T QD2 LEU 31 - HB2 LEU 31 3.02 +/- 0.27 99.034% * 99.5083% (1.00 5.76 232.73) = 99.998% kept QG2 VAL 83 - HB2 LEU 31 7.23 +/- 0.39 0.637% * 0.2508% (0.73 0.02 0.02) = 0.002% T QG2 VAL 43 - HB2 LEU 31 8.07 +/- 0.50 0.303% * 0.0861% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 12.08 +/- 0.33 0.027% * 0.1548% (0.45 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.7: * O T HA LEU 31 - HB3 LEU 31 2.48 +/- 0.06 100.000% *100.0000% (1.00 6.00 232.73) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.7: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.981% * 97.5451% (1.00 6.00 232.73) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.97 +/- 0.53 0.013% * 0.1711% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 10.56 +/- 0.54 0.002% * 0.2716% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.64 +/- 0.45 0.002% * 0.2361% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 12.70 +/- 0.43 0.001% * 0.3138% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 12.24 +/- 0.45 0.001% * 0.1337% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 13.62 +/- 0.41 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 15.58 +/- 0.50 0.000% * 0.2604% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 18.15 +/- 0.65 0.000% * 0.2916% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.52 +/- 0.68 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 22.95 +/- 0.85 0.000% * 0.2103% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.93 +/- 0.86 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.7: * O T HG LEU 31 - HB3 LEU 31 2.92 +/- 0.10 94.784% * 98.8754% (0.80 6.01 232.73) = 99.993% kept QG1 VAL 41 - HB3 LEU 31 4.82 +/- 0.22 4.806% * 0.1025% (0.25 0.02 0.02) = 0.005% T QD2 LEU 73 - HB3 LEU 31 7.34 +/- 0.45 0.408% * 0.3794% (0.92 0.02 1.23) = 0.002% QD1 ILE 56 - HB3 LEU 31 20.14 +/- 0.41 0.001% * 0.4101% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 31 20.72 +/- 0.80 0.001% * 0.2327% (0.57 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 232.7: * O T QD1 LEU 31 - HB3 LEU 31 2.08 +/- 0.07 100.000% *100.0000% (1.00 4.87 232.73) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.7: * O T QD2 LEU 31 - HB3 LEU 31 2.81 +/- 0.14 99.460% * 99.5082% (1.00 5.76 232.73) = 99.999% kept QG2 VAL 83 - HB3 LEU 31 7.46 +/- 0.43 0.299% * 0.2508% (0.73 0.02 0.02) = 0.001% T QG2 VAL 43 - HB3 LEU 31 7.93 +/- 0.48 0.220% * 0.0861% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.62 +/- 0.35 0.021% * 0.1549% (0.45 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.801, support = 5.98, residual support = 232.7: * O T HA LEU 31 - HG LEU 31 3.41 +/- 0.39 100.000% *100.0000% (0.80 5.98 232.73) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.7: * O T HB2 LEU 31 - HG LEU 31 2.34 +/- 0.22 99.755% * 97.5494% (0.80 6.01 232.73) = 100.000% kept HG LEU 98 - HG LEU 31 8.14 +/- 0.79 0.190% * 0.1708% (0.42 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.19 +/- 0.55 0.015% * 0.3132% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 12.35 +/- 1.06 0.012% * 0.2711% (0.67 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 10.48 +/- 0.50 0.013% * 0.1334% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 13.01 +/- 0.69 0.006% * 0.2357% (0.58 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 14.00 +/- 0.50 0.003% * 0.2599% (0.64 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 12.97 +/- 0.29 0.004% * 0.1218% (0.30 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 17.28 +/- 0.89 0.001% * 0.2911% (0.72 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 18.76 +/- 0.68 0.000% * 0.1218% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 23.91 +/- 0.81 0.000% * 0.3217% (0.79 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 23.39 +/- 0.99 0.000% * 0.2100% (0.52 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 232.7: * O T HB3 LEU 31 - HG LEU 31 2.92 +/- 0.10 99.645% * 98.9307% (0.80 6.01 232.73) = 99.999% kept QG1 VAL 24 - HG LEU 31 7.85 +/- 0.78 0.320% * 0.1476% (0.36 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.74 +/- 0.36 0.025% * 0.2130% (0.52 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.02 +/- 0.55 0.005% * 0.0577% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 21.89 +/- 0.87 0.001% * 0.3285% (0.80 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.85 +/- 0.48 0.004% * 0.0446% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 22.07 +/- 0.99 0.001% * 0.0915% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 25.67 +/- 1.37 0.000% * 0.1864% (0.45 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.98, residual support = 232.7: * O T QD1 LEU 31 - HG LEU 31 2.11 +/- 0.01 100.000% *100.0000% (0.80 4.98 232.73) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.88, residual support = 232.7: * O T QD2 LEU 31 - HG LEU 31 2.13 +/- 0.01 99.536% * 99.5180% (0.80 5.88 232.73) = 99.999% kept QG2 VAL 83 - HG LEU 31 5.76 +/- 0.60 0.298% * 0.2458% (0.58 0.02 0.02) = 0.001% T QG2 VAL 43 - HG LEU 31 6.34 +/- 0.46 0.158% * 0.0844% (0.20 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.49 +/- 0.32 0.007% * 0.1518% (0.36 0.02 0.02) = 0.000% Distance limit 3.42 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 = 4.84, residual support = 232.7: * T HA LEU 31 - QD1 LEU 31 3.49 +/- 0.09 100.000% *100.0000% (1.00 4.84 232.73) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.7: * O T HB2 LEU 31 - QD1 LEU 31 2.72 +/- 0.06 98.231% * 96.9947% (1.00 4.87 232.73) = 99.996% kept HG LEU 98 - QD1 LEU 31 5.63 +/- 0.33 1.378% * 0.2094% (0.53 0.02 0.02) = 0.003% HB3 LEU 80 - QD1 LEU 31 8.66 +/- 0.45 0.098% * 0.3841% (0.97 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 8.32 +/- 0.42 0.126% * 0.1636% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 9.59 +/- 0.57 0.057% * 0.3325% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.59 +/- 0.48 0.030% * 0.2890% (0.73 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 9.57 +/- 0.29 0.053% * 0.1494% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.61 +/- 0.42 0.017% * 0.3187% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 14.43 +/- 0.47 0.005% * 0.3570% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.28 +/- 0.57 0.003% * 0.1494% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 18.92 +/- 0.72 0.001% * 0.3945% (0.99 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 19.25 +/- 0.73 0.001% * 0.2575% (0.65 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.7: * O T HB3 LEU 31 - QD1 LEU 31 2.08 +/- 0.07 99.909% * 98.6844% (1.00 4.87 232.73) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 6.92 +/- 0.40 0.080% * 0.1816% (0.45 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.88 +/- 0.30 0.005% * 0.2621% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 11.72 +/- 0.33 0.003% * 0.0709% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.47 +/- 0.34 0.002% * 0.0548% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 17.93 +/- 0.40 0.000% * 0.4042% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 17.47 +/- 0.60 0.000% * 0.1126% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 20.94 +/- 0.97 0.000% * 0.2293% (0.57 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.98, residual support = 232.7: * O T HG LEU 31 - QD1 LEU 31 2.11 +/- 0.01 98.461% * 98.6472% (0.80 4.98 232.73) = 99.997% kept QG1 VAL 41 - QD1 LEU 31 4.44 +/- 0.28 1.262% * 0.1233% (0.25 0.02 0.02) = 0.002% QD2 LEU 73 - QD1 LEU 31 5.84 +/- 0.61 0.276% * 0.4564% (0.92 0.02 1.23) = 0.001% QD1 ILE 56 - QD1 LEU 31 15.48 +/- 0.32 0.001% * 0.4933% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 16.82 +/- 0.77 0.000% * 0.2799% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.7: * O T QD2 LEU 31 - QD1 LEU 31 2.08 +/- 0.04 98.077% * 99.3876% (1.00 4.62 232.73) = 99.995% kept QG2 VAL 83 - QD1 LEU 31 4.33 +/- 0.42 1.399% * 0.3123% (0.73 0.02 0.02) = 0.004% T QG2 VAL 43 - QD1 LEU 31 5.11 +/- 0.42 0.490% * 0.1072% (0.25 0.02 0.02) = 0.001% QD1 ILE 89 - QD1 LEU 31 7.88 +/- 0.28 0.034% * 0.1928% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.73, residual support = 232.7: * T HA LEU 31 - QD2 LEU 31 2.02 +/- 0.32 99.915% * 99.9764% (1.00 5.73 232.73) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.43 +/- 0.44 0.085% * 0.0236% (0.07 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.7: * O T HB2 LEU 31 - QD2 LEU 31 3.02 +/- 0.27 86.552% * 97.2563% (1.00 5.76 232.73) = 99.989% kept HG LEU 98 - QD2 LEU 31 5.42 +/- 0.40 3.265% * 0.1776% (0.53 0.02 0.02) = 0.007% HB3 LEU 80 - QD2 LEU 31 8.79 +/- 0.55 0.154% * 0.3257% (0.97 0.02 0.02) = 0.001% HB3 ASP- 44 - QG2 VAL 43 5.50 +/- 0.24 2.717% * 0.0183% (0.05 0.02 15.74) = 0.001% HG2 LYS+ 99 - QD2 LEU 31 8.99 +/- 0.55 0.150% * 0.2819% (0.84 0.02 0.02) = 0.001% HB3 LEU 80 - QG2 VAL 43 6.47 +/- 1.18 1.453% * 0.0220% (0.07 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 5.73 +/- 0.63 2.607% * 0.0120% (0.04 0.02 0.02) = 0.000% T QB ALA 84 - QD2 LEU 31 8.79 +/- 0.32 0.157% * 0.1388% (0.41 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 5.84 +/- 0.41 1.996% * 0.0094% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.11 +/- 0.47 0.072% * 0.2451% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 10.32 +/- 0.36 0.061% * 0.2703% (0.80 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 10.67 +/- 0.27 0.049% * 0.1267% (0.38 0.02 0.02) = 0.000% T HB2 LEU 31 - QG2 VAL 43 8.07 +/- 0.50 0.262% * 0.0228% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 12.77 +/- 0.50 0.017% * 0.3027% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.69 +/- 0.41 0.089% * 0.0205% (0.06 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 8.47 +/- 0.48 0.209% * 0.0086% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.18 +/- 0.66 0.132% * 0.0086% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.61 +/- 0.53 0.007% * 0.1267% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 18.93 +/- 0.64 0.002% * 0.3345% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 11.81 +/- 0.34 0.026% * 0.0191% (0.06 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 18.06 +/- 0.80 0.002% * 0.2184% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 14.34 +/- 0.87 0.009% * 0.0226% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.60 +/- 0.47 0.008% * 0.0166% (0.05 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 17.35 +/- 0.69 0.003% * 0.0148% (0.04 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.7: * O T HB3 LEU 31 - QD2 LEU 31 2.81 +/- 0.14 98.463% * 98.7877% (1.00 5.76 232.73) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 7.54 +/- 0.48 0.330% * 0.1537% (0.45 0.02 0.02) = 0.001% QB ALA 20 - QD2 LEU 31 9.29 +/- 0.28 0.082% * 0.2218% (0.65 0.02 0.02) = 0.000% T HB3 LEU 31 - QG2 VAL 43 7.93 +/- 0.48 0.218% * 0.0232% (0.07 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.48 +/- 0.47 0.312% * 0.0150% (0.04 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 8.03 +/- 0.81 0.234% * 0.0104% (0.03 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 11.41 +/- 0.32 0.023% * 0.0601% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 16.62 +/- 0.29 0.002% * 0.3422% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.21 +/- 0.34 0.015% * 0.0464% (0.14 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 8.41 +/- 0.57 0.161% * 0.0041% (0.01 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.56 +/- 0.54 0.139% * 0.0031% (0.01 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 13.32 +/- 0.51 0.010% * 0.0232% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.85 +/- 0.66 0.002% * 0.0953% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 20.00 +/- 0.96 0.001% * 0.1942% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 15.42 +/- 1.02 0.004% * 0.0131% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.35 +/- 0.85 0.004% * 0.0065% (0.02 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.85, residual support = 231.5: * O T HG LEU 31 - QD2 LEU 31 2.13 +/- 0.01 73.736% * 96.7466% (0.80 5.88 232.73) = 99.472% kept QD2 LEU 73 - QG2 VAL 43 3.62 +/- 1.25 17.750% * 2.0559% (0.06 1.60 9.63) = 0.509% QD2 LEU 73 - QD2 LEU 31 3.94 +/- 0.40 1.993% * 0.3794% (0.92 0.02 1.23) = 0.011% QG1 VAL 41 - QD2 LEU 31 3.32 +/- 0.39 6.287% * 0.1025% (0.25 0.02 0.02) = 0.009% T HG LEU 31 - QG2 VAL 43 6.34 +/- 0.46 0.112% * 0.0223% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.24 +/- 0.34 0.116% * 0.0069% (0.02 0.02 2.90) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.77 +/- 0.29 0.001% * 0.4101% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.60 +/- 0.39 0.005% * 0.0278% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 16.15 +/- 0.82 0.000% * 0.2327% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.85 +/- 1.11 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.7: * O T QD1 LEU 31 - QD2 LEU 31 2.08 +/- 0.04 99.503% * 99.9707% (1.00 4.62 232.73) = 100.000% kept T QD1 LEU 31 - QG2 VAL 43 5.11 +/- 0.42 0.497% * 0.0293% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.688, support = 3.07, residual support = 42.0: * O T QB GLN 32 - HA GLN 32 2.43 +/- 0.10 76.711% * 37.9300% (0.69 2.96 44.34) = 92.649% kept T QB GLN 32 - HA LYS+ 33 4.08 +/- 0.23 3.815% * 59.6583% (0.71 4.52 12.35) = 7.247% kept T QB GLN 32 - HA GLU- 29 3.08 +/- 0.22 19.420% * 0.1670% (0.45 0.02 0.02) = 0.103% HG3 GLU- 100 - HA GLN 32 10.53 +/- 0.81 0.014% * 0.2054% (0.55 0.02 0.02) = 0.000% HB VAL 24 - HA GLU- 29 10.14 +/- 0.40 0.016% * 0.1655% (0.44 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 10.84 +/- 0.74 0.011% * 0.2114% (0.57 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.24 +/- 0.34 0.003% * 0.2543% (0.68 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 15.96 +/- 0.38 0.001% * 0.2617% (0.70 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.22 +/- 1.84 0.004% * 0.0407% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 16.81 +/- 0.52 0.001% * 0.2437% (0.65 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 15.49 +/- 0.75 0.001% * 0.1337% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 20.23 +/- 0.49 0.000% * 0.2368% (0.63 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 14.98 +/- 1.93 0.002% * 0.0258% (0.07 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.19 +/- 1.79 0.001% * 0.0396% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.95 +/- 0.62 0.000% * 0.1541% (0.41 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 27.98 +/- 0.31 0.000% * 0.0508% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 28.49 +/- 0.40 0.000% * 0.0522% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 26.55 +/- 0.35 0.000% * 0.0330% (0.09 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 28.91 +/- 0.31 0.000% * 0.0522% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 29.23 +/- 0.37 0.000% * 0.0508% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 28.66 +/- 0.39 0.000% * 0.0330% (0.09 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.689, support = 3.09, residual support = 41.4: * O T QG GLN 32 - HA GLN 32 2.38 +/- 0.22 90.365% * 38.5708% (0.69 2.96 44.34) = 90.779% kept T QG GLN 32 - HA LYS+ 33 4.73 +/- 1.00 5.931% * 59.5850% (0.71 4.44 12.35) = 9.205% kept T QG GLN 32 - HA GLU- 29 4.42 +/- 0.69 3.675% * 0.1698% (0.45 0.02 0.02) = 0.016% T HB2 GLU- 100 - HA GLN 32 10.36 +/- 0.82 0.015% * 0.0725% (0.19 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 11.58 +/- 0.73 0.008% * 0.0746% (0.20 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.23 +/- 0.55 0.002% * 0.1473% (0.39 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.79 +/- 0.55 0.001% * 0.2263% (0.60 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 19.04 +/- 0.46 0.000% * 0.2329% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 15.74 +/- 0.72 0.001% * 0.0472% (0.12 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.73 +/- 0.59 0.000% * 0.1582% (0.42 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.82 +/- 0.52 0.000% * 0.1628% (0.43 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.28 +/- 0.41 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 19.10 +/- 0.28 0.000% * 0.0378% (0.10 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.89 +/- 0.63 0.000% * 0.1030% (0.27 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.80 +/- 0.34 0.000% * 0.0598% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.46 +/- 0.84 0.000% * 0.0598% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.58 +/- 0.85 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.60 +/- 0.84 0.000% * 0.0378% (0.10 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 30.59 +/- 0.26 0.000% * 0.0531% (0.14 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 30.52 +/- 0.34 0.000% * 0.0516% (0.14 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.84 +/- 0.36 0.000% * 0.0336% (0.09 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.692, support = 3.07, residual support = 41.8: * O T HA GLN 32 - QB GLN 32 2.43 +/- 0.10 76.748% * 36.2614% (0.69 2.96 44.34) = 92.012% kept T HA LYS+ 33 - QB GLN 32 4.08 +/- 0.23 3.817% * 61.6614% (0.76 4.52 12.35) = 7.782% kept T HA GLU- 29 - QB GLN 32 3.08 +/- 0.22 19.429% * 0.3202% (0.90 0.02 0.02) = 0.206% HA VAL 18 - QB GLN 32 14.73 +/- 0.52 0.002% * 0.3296% (0.92 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 13.15 +/- 0.36 0.003% * 0.1601% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 15.48 +/- 1.10 0.001% * 0.3446% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.42 +/- 0.57 0.000% * 0.2593% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.27 +/- 0.70 0.000% * 0.3296% (0.92 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.18 +/- 0.62 0.000% * 0.1738% (0.49 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 26.67 +/- 0.32 0.000% * 0.1601% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.16, residual support = 44.3: * O T QG GLN 32 - QB GLN 32 2.11 +/- 0.03 99.995% * 98.5067% (1.00 3.16 44.34) = 100.000% kept HB2 GLU- 100 - QB GLN 32 11.52 +/- 0.73 0.004% * 0.1733% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - QB GLN 32 15.03 +/- 0.56 0.001% * 0.5408% (0.87 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 20.58 +/- 0.53 0.000% * 0.3782% (0.61 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 18.39 +/- 0.47 0.000% * 0.1388% (0.22 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.39 +/- 0.78 0.000% * 0.1388% (0.22 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 28.46 +/- 0.31 0.000% * 0.1234% (0.20 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.694, support = 3.1, residual support = 41.2: * O T HA GLN 32 - QG GLN 32 2.38 +/- 0.22 90.385% * 36.6643% (0.69 2.96 44.34) = 90.091% kept T HA LYS+ 33 - QG GLN 32 4.73 +/- 1.00 5.933% * 61.2355% (0.76 4.44 12.35) = 9.876% kept T HA GLU- 29 - QG GLN 32 4.42 +/- 0.69 3.677% * 0.3238% (0.90 0.02 0.02) = 0.032% HB2 SER 82 - QG GLN 32 15.76 +/- 1.65 0.001% * 0.3484% (0.97 0.02 0.02) = 0.000% HA VAL 70 - QG GLN 32 13.77 +/- 0.54 0.003% * 0.1618% (0.45 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.82 +/- 0.70 0.001% * 0.3332% (0.92 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 19.55 +/- 1.25 0.000% * 0.2621% (0.73 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.22 +/- 0.97 0.000% * 0.3332% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.99 +/- 0.95 0.000% * 0.1757% (0.49 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 27.22 +/- 0.57 0.000% * 0.1618% (0.45 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 267 (2.11, 2.39, 33.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.16, residual support = 44.3: * O T QB GLN 32 - QG GLN 32 2.11 +/- 0.03 99.989% * 97.9753% (1.00 3.16 44.34) = 100.000% kept HB VAL 24 - QG GLN 32 11.57 +/- 1.38 0.005% * 0.6146% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 11.30 +/- 0.72 0.005% * 0.4965% (0.80 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 19.25 +/- 0.78 0.000% * 0.5724% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.48 +/- 1.76 0.001% * 0.0957% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 25.97 +/- 0.89 0.000% * 0.1227% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 27.41 +/- 0.66 0.000% * 0.1227% (0.20 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.45, residual support = 154.4: * O T QB LYS+ 33 - HA LYS+ 33 2.20 +/- 0.03 98.411% * 95.9152% (1.00 6.45 154.39) = 99.999% kept T QB LYS+ 33 - HA GLU- 29 5.30 +/- 0.79 0.696% * 0.0830% (0.28 0.02 0.02) = 0.001% T QB LYS+ 33 - HA GLN 32 5.30 +/- 0.18 0.508% * 0.0764% (0.26 0.02 12.35) = 0.000% HB3 GLN 30 - HA GLU- 29 6.01 +/- 0.20 0.242% * 0.0207% (0.07 0.02 23.54) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.68 +/- 0.17 0.055% * 0.0741% (0.25 0.02 0.84) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.44 +/- 0.34 0.016% * 0.1222% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.56 +/- 0.12 0.060% * 0.0191% (0.06 0.02 1.50) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.92 +/- 0.20 0.007% * 0.0314% (0.11 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.13 +/- 0.33 0.000% * 0.2812% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 18.20 +/- 0.51 0.000% * 0.2744% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 19.26 +/- 0.56 0.000% * 0.2812% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 19.49 +/- 0.17 0.000% * 0.2913% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.65 +/- 0.44 0.001% * 0.0723% (0.24 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.93 +/- 0.38 0.000% * 0.0801% (0.27 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.50 +/- 0.51 0.000% * 0.2868% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 17.44 +/- 0.63 0.000% * 0.0723% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.53 +/- 0.31 0.001% * 0.0341% (0.11 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 18.72 +/- 0.27 0.000% * 0.0749% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 19.20 +/- 0.38 0.000% * 0.0785% (0.26 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.02 +/- 0.53 0.000% * 0.0738% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 19.49 +/- 0.65 0.000% * 0.0785% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 21.21 +/- 0.23 0.000% * 0.0813% (0.27 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 26.64 +/- 1.29 0.000% * 0.2946% (0.99 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 21.38 +/- 0.49 0.000% * 0.0706% (0.24 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.52 +/- 0.53 0.000% * 0.0766% (0.26 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 23.12 +/- 1.48 0.000% * 0.0822% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 24.00 +/- 1.35 0.000% * 0.0758% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 27.65 +/- 0.33 0.000% * 0.1683% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 33.25 +/- 0.47 0.000% * 0.2868% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 27.86 +/- 0.72 0.000% * 0.0741% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 26.69 +/- 0.29 0.000% * 0.0470% (0.16 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 27.26 +/- 0.37 0.000% * 0.0433% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 31.41 +/- 0.47 0.000% * 0.0801% (0.27 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 28.75 +/- 0.48 0.000% * 0.0459% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 31.26 +/- 0.30 0.000% * 0.0741% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 33.30 +/- 0.44 0.000% * 0.0738% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 26.32 +/- 0.60 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 29.19 +/- 0.33 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 29.05 +/- 0.69 0.000% * 0.0191% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 27.01 +/- 0.54 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 30.31 +/- 0.31 0.000% * 0.0191% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 30.95 +/- 0.75 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 154.4: * O T HG3 LYS+ 33 - HA LYS+ 33 3.01 +/- 0.18 94.722% * 95.9563% (1.00 6.25 154.39) = 99.995% kept T HG3 LYS+ 33 - HA GLU- 29 7.27 +/- 1.54 2.724% * 0.0857% (0.28 0.02 0.02) = 0.003% T HG3 LYS+ 33 - HA GLN 32 6.45 +/- 0.83 2.068% * 0.0789% (0.26 0.02 12.35) = 0.002% QB ALA 12 - HA LYS+ 33 13.71 +/- 2.56 0.032% * 0.2458% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 11.92 +/- 0.42 0.026% * 0.2962% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.03 +/- 0.37 0.041% * 0.1615% (0.53 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.24 +/- 0.35 0.064% * 0.0827% (0.27 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.33 +/- 0.42 0.112% * 0.0415% (0.14 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 14.34 +/- 0.32 0.008% * 0.3042% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 12.19 +/- 0.41 0.023% * 0.0762% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 16.84 +/- 1.58 0.004% * 0.2904% (0.95 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.26 +/- 0.49 0.022% * 0.0451% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.50 +/- 1.68 0.010% * 0.0747% (0.24 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.15 +/- 0.67 0.015% * 0.0474% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.94 +/- 2.43 0.009% * 0.0686% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 14.96 +/- 0.36 0.007% * 0.0782% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.62 +/- 0.68 0.032% * 0.0122% (0.04 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 15.90 +/- 0.47 0.005% * 0.0849% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 17.39 +/- 2.49 0.004% * 0.0632% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.35 +/- 0.68 0.001% * 0.2458% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 17.35 +/- 0.55 0.003% * 0.0853% (0.28 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 12.84 +/- 0.29 0.017% * 0.0132% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.76 +/- 0.71 0.001% * 0.3042% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 17.73 +/- 0.42 0.002% * 0.0683% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 14.99 +/- 0.47 0.007% * 0.0238% (0.08 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 14.49 +/- 0.22 0.008% * 0.0191% (0.06 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.02 +/- 0.42 0.010% * 0.0132% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 19.30 +/- 1.49 0.002% * 0.0811% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.44 +/- 0.78 0.002% * 0.0632% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 17.61 +/- 0.64 0.002% * 0.0474% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 15.63 +/- 0.45 0.005% * 0.0176% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 15.31 +/- 0.61 0.006% * 0.0122% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.16 +/- 0.98 0.001% * 0.0686% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.73 +/- 0.48 0.002% * 0.0219% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 22.11 +/- 1.36 0.001% * 0.0765% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.59 +/- 0.73 0.000% * 0.0849% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 24.25 +/- 0.67 0.000% * 0.0782% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.31 +/- 0.58 0.000% * 0.0765% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.25 +/- 0.33 0.000% * 0.2753% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.10 +/- 1.30 0.001% * 0.0197% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.88 +/- 0.58 0.000% * 0.0214% (0.07 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.54 +/- 0.63 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 25.15 +/- 1.26 0.000% * 0.0214% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 31.88 +/- 0.37 0.000% * 0.0708% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.40 +/- 0.39 0.000% * 0.0769% (0.25 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 154.4: * T QD LYS+ 33 - HA LYS+ 33 3.50 +/- 0.52 95.700% * 97.6799% (1.00 5.02 154.39) = 99.995% kept T QD LYS+ 33 - HA GLU- 29 6.48 +/- 1.01 2.722% * 0.1087% (0.28 0.02 0.02) = 0.003% T QD LYS+ 33 - HA GLN 32 7.03 +/- 0.96 1.550% * 0.1002% (0.26 0.02 12.35) = 0.002% HD2 LYS+ 74 - HA LYS+ 33 18.88 +/- 0.41 0.005% * 0.2205% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.93 +/- 0.37 0.002% * 0.3378% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.95 +/- 0.33 0.009% * 0.0616% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.84 +/- 0.37 0.005% * 0.0567% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 21.09 +/- 0.36 0.003% * 0.0943% (0.24 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 28.15 +/- 0.54 0.000% * 0.3895% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 22.32 +/- 0.36 0.002% * 0.0869% (0.22 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 32.32 +/- 0.77 0.000% * 0.3493% (0.90 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 29.47 +/- 0.58 0.000% * 0.1002% (0.26 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 31.70 +/- 0.60 0.000% * 0.1087% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.90 +/- 0.92 0.000% * 0.0898% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 31.90 +/- 0.83 0.000% * 0.0975% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 33.96 +/- 0.75 0.000% * 0.0771% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 32.25 +/- 0.67 0.000% * 0.0215% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 34.06 +/- 0.68 0.000% * 0.0198% (0.05 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.956, support = 5.63, residual support = 146.9: * T QE LYS+ 33 - HA LYS+ 33 3.60 +/- 0.92 32.877% * 79.8152% (1.00 5.68 154.39) = 93.958% kept T HB2 ASN 28 - HA GLU- 29 4.25 +/- 0.30 9.073% * 18.4158% (0.27 4.79 29.84) = 5.982% kept T HB2 ASN 35 - HA GLN 32 3.08 +/- 0.64 54.196% * 0.0246% (0.09 0.02 6.67) = 0.048% T HB2 ASN 35 - HA LYS+ 33 5.53 +/- 0.41 1.586% * 0.0958% (0.34 0.02 0.72) = 0.005% T QE LYS+ 33 - HA GLU- 29 7.06 +/- 1.80 1.006% * 0.0784% (0.28 0.02 0.02) = 0.003% T QE LYS+ 33 - HA GLN 32 6.95 +/- 1.73 0.780% * 0.0722% (0.26 0.02 12.35) = 0.002% T HB2 ASN 28 - HA GLN 32 7.56 +/- 0.41 0.303% * 0.0708% (0.25 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 33 10.23 +/- 0.51 0.052% * 0.2753% (0.98 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.71 +/- 0.78 0.096% * 0.0267% (0.10 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 14.02 +/- 1.05 0.007% * 0.0433% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 18.43 +/- 0.60 0.002% * 0.1929% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 14.80 +/- 0.65 0.006% * 0.0496% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.92 +/- 0.42 0.005% * 0.0539% (0.19 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 20.86 +/- 0.91 0.001% * 0.2519% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.07 +/- 0.55 0.000% * 0.1817% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.36 +/- 0.38 0.001% * 0.0507% (0.18 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 17.06 +/- 0.39 0.002% * 0.0175% (0.06 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.34 +/- 0.53 0.001% * 0.0625% (0.22 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 22.42 +/- 0.99 0.000% * 0.0703% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 17.15 +/- 1.08 0.002% * 0.0111% (0.04 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 23.18 +/- 0.78 0.000% * 0.0648% (0.23 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 23.71 +/- 0.54 0.000% * 0.0467% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 19.19 +/- 0.96 0.001% * 0.0121% (0.04 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 20.30 +/- 0.43 0.001% * 0.0161% (0.06 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 3 structures by 0.04 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.45, residual support = 154.4: * O T HA LYS+ 33 - QB LYS+ 33 2.20 +/- 0.03 97.198% * 98.1650% (1.00 6.45 154.39) = 99.996% kept T HA GLU- 29 - QB LYS+ 33 5.30 +/- 0.79 0.691% * 0.2936% (0.97 0.02 0.02) = 0.002% HB2 SER 37 - QB LYS+ 33 5.04 +/- 0.96 1.584% * 0.0677% (0.22 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 33 5.30 +/- 0.18 0.502% * 0.0846% (0.28 0.02 12.35) = 0.000% HA VAL 70 - QB LYS+ 33 9.51 +/- 0.66 0.017% * 0.2639% (0.87 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 11.38 +/- 0.62 0.006% * 0.2878% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 17.95 +/- 1.11 0.000% * 0.2728% (0.90 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 24.26 +/- 0.49 0.000% * 0.2639% (0.87 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.44 +/- 0.56 0.000% * 0.1600% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 20.80 +/- 0.39 0.000% * 0.0939% (0.31 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 25.07 +/- 0.63 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 154.4: * O T HG3 LYS+ 33 - QB LYS+ 33 2.50 +/- 0.06 99.831% * 97.4150% (1.00 6.20 154.39) = 100.000% kept HB3 LEU 73 - QB LYS+ 33 8.70 +/- 0.40 0.059% * 0.3033% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 11.28 +/- 2.18 0.044% * 0.2516% (0.80 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 9.76 +/- 0.37 0.029% * 0.1653% (0.53 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.62 +/- 0.47 0.010% * 0.3115% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.25 +/- 0.54 0.013% * 0.0485% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.80 +/- 1.28 0.002% * 0.2973% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.45 +/- 0.53 0.004% * 0.0874% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 17.83 +/- 0.80 0.001% * 0.3115% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.87 +/- 0.71 0.001% * 0.2516% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 14.82 +/- 0.44 0.002% * 0.0700% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 14.39 +/- 0.68 0.003% * 0.0485% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 19.47 +/- 1.25 0.000% * 0.0784% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 21.10 +/- 0.57 0.000% * 0.0784% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.57 +/- 0.47 0.000% * 0.2818% (0.90 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 154.4: * O T QD LYS+ 33 - QB LYS+ 33 2.17 +/- 0.25 99.998% * 98.6268% (1.00 5.07 154.39) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 15.01 +/- 0.41 0.001% * 0.2204% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 18.07 +/- 0.40 0.000% * 0.3376% (0.87 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 24.53 +/- 0.58 0.000% * 0.3892% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.90 +/- 0.66 0.000% * 0.3491% (0.90 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 28.47 +/- 0.69 0.000% * 0.0770% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 154.4: * T QE LYS+ 33 - QB LYS+ 33 2.92 +/- 0.59 98.045% * 98.6255% (1.00 5.64 154.39) = 99.997% kept HB2 ASN 35 - QB LYS+ 33 6.41 +/- 0.57 1.618% * 0.1193% (0.34 0.02 0.72) = 0.002% HB2 ASN 28 - QB LYS+ 33 8.48 +/- 0.66 0.287% * 0.3429% (0.98 0.02 0.02) = 0.001% HB2 ASN 69 - QB LYS+ 33 12.17 +/- 0.97 0.036% * 0.0540% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 15.90 +/- 0.59 0.006% * 0.2403% (0.69 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 17.16 +/- 1.01 0.003% * 0.3137% (0.90 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.24 +/- 0.55 0.004% * 0.0779% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 20.64 +/- 0.57 0.001% * 0.2263% (0.65 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): 44 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 154.3: * O T HA LYS+ 33 - HG3 LYS+ 33 3.01 +/- 0.18 67.369% * 93.9680% (1.00 6.25 154.39) = 99.955% kept HB2 SER 37 - HG3 LYS+ 33 4.25 +/- 1.67 27.787% * 0.0669% (0.22 0.02 0.02) = 0.029% T HA GLU- 29 - HG3 LYS+ 33 7.27 +/- 1.54 2.624% * 0.2901% (0.97 0.02 0.02) = 0.012% T HA GLN 32 - HG3 LYS+ 33 6.45 +/- 0.83 1.896% * 0.0836% (0.28 0.02 12.35) = 0.003% HA VAL 18 - HG3 LYS+ 65 9.00 +/- 1.00 0.150% * 0.2455% (0.82 0.02 0.02) = 0.001% HA VAL 70 - HG3 LYS+ 33 9.60 +/- 1.27 0.073% * 0.2607% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.72 +/- 0.53 0.013% * 0.2843% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.61 +/- 0.73 0.015% * 0.2252% (0.75 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.01 +/- 0.74 0.020% * 0.0590% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 15.45 +/- 0.66 0.004% * 0.2252% (0.75 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.84 +/- 0.32 0.005% * 0.1657% (0.55 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.50 +/- 0.41 0.004% * 0.1657% (0.55 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 15.54 +/- 1.12 0.005% * 0.1295% (0.43 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 16.84 +/- 1.58 0.003% * 0.1493% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.67 +/- 0.77 0.002% * 0.1807% (0.60 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.50 +/- 1.68 0.008% * 0.0415% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 21.11 +/- 1.50 0.001% * 0.2696% (0.90 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 19.30 +/- 1.49 0.001% * 0.1441% (0.48 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 19.89 +/- 1.12 0.001% * 0.1713% (0.57 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.35 +/- 0.68 0.001% * 0.1910% (0.64 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.76 +/- 0.71 0.001% * 0.2596% (0.86 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 16.00 +/- 1.74 0.004% * 0.0332% (0.11 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.16 +/- 0.98 0.001% * 0.1843% (0.61 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 17.50 +/- 1.47 0.002% * 0.0461% (0.15 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 21.20 +/- 0.89 0.001% * 0.1412% (0.47 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 21.41 +/- 1.32 0.001% * 0.1366% (0.45 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.59 +/- 0.73 0.000% * 0.2505% (0.83 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.44 +/- 0.78 0.001% * 0.0531% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 19.15 +/- 1.00 0.001% * 0.0578% (0.19 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 22.25 +/- 1.63 0.000% * 0.1339% (0.45 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.41 +/- 1.54 0.000% * 0.1295% (0.43 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 19.39 +/- 0.68 0.001% * 0.0425% (0.14 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 23.16 +/- 1.02 0.000% * 0.1005% (0.33 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 26.59 +/- 0.71 0.000% * 0.2607% (0.87 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.78 +/- 1.10 0.000% * 0.1581% (0.53 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.74 +/- 0.75 0.000% * 0.0928% (0.31 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.92 +/- 1.15 0.001% * 0.0401% (0.13 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 20.61 +/- 0.85 0.001% * 0.0295% (0.10 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 24.25 +/- 0.67 0.000% * 0.0722% (0.24 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 29.66 +/- 1.18 0.000% * 0.2328% (0.77 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.83 +/- 0.85 0.000% * 0.0801% (0.27 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 29.95 +/- 0.95 0.000% * 0.0786% (0.26 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.41 +/- 0.69 0.000% * 0.0464% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 28.95 +/- 1.29 0.000% * 0.0230% (0.08 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.86, 1.38, 25.23 ppm): 56 chemical-shift based assignments, quality = 0.844, support = 6.03, residual support = 145.3: * O T QB LYS+ 33 - HG3 LYS+ 33 2.50 +/- 0.06 44.698% * 60.7673% (1.00 6.20 154.39) = 61.012% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.45 +/- 0.07 51.171% * 33.9111% (0.60 5.76 131.03) = 38.978% kept HB ILE 103 - HG3 LYS+ 102 5.77 +/- 1.16 1.737% * 0.0921% (0.47 0.02 22.53) = 0.004% HB ILE 103 - HG3 LYS+ 106 4.55 +/- 0.37 1.357% * 0.1178% (0.60 0.02 0.02) = 0.004% HB3 ASP- 105 - HG3 LYS+ 106 5.02 +/- 0.35 0.741% * 0.1221% (0.62 0.02 20.74) = 0.002% HB3 GLN 30 - HG3 LYS+ 33 6.69 +/- 0.96 0.203% * 0.0489% (0.25 0.02 0.84) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 9.33 +/- 1.42 0.032% * 0.1563% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 9.59 +/- 1.39 0.020% * 0.0806% (0.41 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 10.08 +/- 1.34 0.017% * 0.0921% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 11.41 +/- 1.42 0.007% * 0.0955% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 12.50 +/- 1.99 0.005% * 0.0400% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 16.22 +/- 1.44 0.001% * 0.1810% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 15.93 +/- 1.05 0.001% * 0.1235% (0.63 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.80 +/- 1.28 0.001% * 0.0974% (0.50 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.51 +/- 0.48 0.000% * 0.1659% (0.85 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.97 +/- 0.36 0.000% * 0.1854% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 14.47 +/- 1.25 0.001% * 0.0422% (0.22 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 17.83 +/- 0.80 0.000% * 0.1693% (0.86 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.39 +/- 0.56 0.000% * 0.1922% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 16.59 +/- 0.81 0.001% * 0.0958% (0.49 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 18.64 +/- 0.62 0.000% * 0.1854% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 15.88 +/- 0.59 0.001% * 0.0705% (0.36 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.87 +/- 0.71 0.000% * 0.1246% (0.64 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.87 +/- 0.89 0.000% * 0.1202% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 19.39 +/- 0.95 0.000% * 0.1634% (0.83 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 19.82 +/- 0.51 0.000% * 0.1601% (0.82 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.12 +/- 1.12 0.000% * 0.1892% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.88 +/- 0.70 0.000% * 0.0512% (0.26 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 16.62 +/- 0.94 0.001% * 0.0311% (0.16 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 15.59 +/- 1.17 0.001% * 0.0192% (0.10 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 16.76 +/- 1.09 0.001% * 0.0243% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 21.49 +/- 0.84 0.000% * 0.1150% (0.59 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 18.38 +/- 0.63 0.000% * 0.0422% (0.22 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 18.06 +/- 0.59 0.000% * 0.0311% (0.16 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 21.85 +/- 0.90 0.000% * 0.0940% (0.48 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.96 +/- 0.63 0.000% * 0.1601% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 22.59 +/- 1.25 0.000% * 0.0965% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 22.53 +/- 1.57 0.000% * 0.0899% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 21.77 +/- 0.83 0.000% * 0.0696% (0.36 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 25.94 +/- 1.38 0.000% * 0.1943% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 19.17 +/- 0.72 0.000% * 0.0311% (0.16 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 25.44 +/- 0.88 0.000% * 0.1634% (0.83 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 24.55 +/- 0.88 0.000% * 0.1202% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 27.20 +/- 1.18 0.000% * 0.1678% (0.86 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 21.67 +/- 0.88 0.000% * 0.0422% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.93 +/- 0.34 0.000% * 0.1110% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.59 +/- 1.24 0.000% * 0.0551% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 31.33 +/- 0.53 0.000% * 0.1892% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.98 +/- 1.43 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 26.09 +/- 1.52 0.000% * 0.0489% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 23.68 +/- 1.17 0.000% * 0.0261% (0.13 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.16 +/- 1.37 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 32.98 +/- 1.20 0.000% * 0.0940% (0.48 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.68 +/- 0.36 0.000% * 0.0489% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 27.55 +/- 0.68 0.000% * 0.0302% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.07 +/- 1.35 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 154.4: * O T QD LYS+ 33 - HG3 LYS+ 33 2.46 +/- 0.15 99.962% * 7.3715% (1.00 0.02 154.39) = 99.975% kept QB ALA 57 - HG3 LYS+ 65 10.40 +/- 0.82 0.020% * 5.5218% (0.75 0.02 0.02) = 0.015% T HD3 LYS+ 111 - HG3 LYS+ 106 14.15 +/- 0.86 0.003% * 4.2010% (0.57 0.02 0.02) = 0.002% HD2 LYS+ 74 - HG3 LYS+ 65 13.85 +/- 1.16 0.004% * 3.6040% (0.49 0.02 0.02) = 0.002% HB3 LEU 123 - HG3 LYS+ 65 15.69 +/- 1.17 0.002% * 6.3657% (0.86 0.02 0.02) = 0.002% T QD LYS+ 33 - HG3 LYS+ 65 17.04 +/- 1.40 0.001% * 6.3657% (0.86 0.02 0.02) = 0.001% QB ALA 57 - HG3 LYS+ 106 16.16 +/- 0.55 0.001% * 4.0632% (0.55 0.02 0.02) = 0.001% HD2 LYS+ 74 - HG3 LYS+ 106 15.88 +/- 1.09 0.002% * 2.6520% (0.36 0.02 0.02) = 0.001% HD2 LYS+ 74 - HG3 LYS+ 33 17.16 +/- 0.63 0.001% * 4.1734% (0.57 0.02 0.02) = 0.001% T QD LYS+ 33 - HG3 LYS+ 102 17.26 +/- 1.36 0.001% * 3.6618% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 18.96 +/- 0.80 0.001% * 4.6842% (0.64 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.09 +/- 0.82 0.001% * 4.6842% (0.64 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 20.26 +/- 0.34 0.000% * 6.3943% (0.87 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 23.04 +/- 1.66 0.000% * 3.6618% (0.50 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.48 +/- 0.95 0.000% * 3.1764% (0.43 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 24.61 +/- 0.61 0.000% * 5.7090% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 19.55 +/- 1.60 0.000% * 1.2598% (0.17 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 23.30 +/- 1.62 0.000% * 3.2840% (0.45 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 26.46 +/- 1.42 0.000% * 7.3715% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 21.73 +/- 1.14 0.000% * 2.0731% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.07 +/- 0.80 0.000% * 6.6110% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 24.97 +/- 0.98 0.000% * 0.9270% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 32.02 +/- 0.74 0.000% * 1.4588% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 33.46 +/- 1.27 0.000% * 0.7247% (0.10 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 12 structures by 0.10 A, eliminated. Peak unassigned. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.929, support = 4.98, residual support = 156.1: * O T QE LYS+ 33 - HG3 LYS+ 33 2.46 +/- 0.52 57.773% * 59.7621% (1.00 5.30 154.39) = 68.726% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.67 +/- 0.58 42.109% * 37.3102% (0.77 4.28 159.82) = 31.274% kept HB2 ASN 35 - HG3 LYS+ 33 7.09 +/- 0.51 0.084% * 0.0769% (0.34 0.02 0.72) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.74 +/- 1.51 0.010% * 0.2209% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.29 +/- 1.84 0.008% * 0.0382% (0.17 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.52 +/- 0.90 0.002% * 0.0984% (0.44 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 12.35 +/- 1.90 0.005% * 0.0348% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.16 +/- 1.78 0.001% * 0.1946% (0.86 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.15 +/- 1.08 0.002% * 0.0300% (0.13 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.83 +/- 1.10 0.001% * 0.0769% (0.34 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.81 +/- 1.35 0.001% * 0.1119% (0.50 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.79 +/- 0.87 0.000% * 0.2021% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.48 +/- 1.04 0.000% * 0.1548% (0.69 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.94 +/- 0.69 0.000% * 0.1432% (0.64 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.89 +/- 1.30 0.000% * 0.1097% (0.49 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.99 +/- 1.15 0.000% * 0.1404% (0.62 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.15 +/- 0.92 0.000% * 0.0488% (0.22 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 21.13 +/- 0.82 0.000% * 0.1284% (0.57 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.28 +/- 1.07 0.000% * 0.0926% (0.41 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 25.21 +/- 0.81 0.000% * 0.1908% (0.85 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 20.12 +/- 1.12 0.000% * 0.0502% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.98 +/- 1.09 0.000% * 0.1458% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 24.05 +/- 1.24 0.000% * 0.1259% (0.56 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 20.74 +/- 1.18 0.000% * 0.0433% (0.19 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.83 +/- 1.12 0.000% * 0.0319% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 18.73 +/- 1.45 0.000% * 0.0173% (0.08 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.96 +/- 1.21 0.000% * 0.1004% (0.45 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.56 +/- 0.71 0.000% * 0.0221% (0.10 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 26.95 +/- 0.93 0.000% * 0.1337% (0.59 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 24.07 +/- 0.84 0.000% * 0.0664% (0.29 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.00 +/- 0.95 0.000% * 0.0724% (0.32 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 25.13 +/- 0.84 0.000% * 0.0249% (0.11 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.01, residual support = 154.3: * T HA LYS+ 33 - QD LYS+ 33 3.50 +/- 0.52 81.513% * 95.3125% (1.00 5.02 154.39) = 99.969% kept HB2 SER 37 - QD LYS+ 33 5.14 +/- 0.70 14.173% * 0.0846% (0.22 0.02 0.02) = 0.015% T HA GLU- 29 - QD LYS+ 33 6.48 +/- 1.01 2.276% * 0.3668% (0.97 0.02 0.02) = 0.011% HA VAL 70 - QD LYS+ 33 9.33 +/- 1.31 0.455% * 0.3297% (0.87 0.02 0.02) = 0.002% T HA GLN 32 - QD LYS+ 33 7.03 +/- 0.96 1.322% * 0.1057% (0.28 0.02 12.35) = 0.002% HA VAL 18 - QD LYS+ 33 11.01 +/- 1.25 0.150% * 0.3595% (0.95 0.02 0.02) = 0.001% HA GLN 116 - HD3 LYS+ 111 11.75 +/- 0.24 0.070% * 0.2954% (0.78 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 19.33 +/- 1.12 0.004% * 0.3408% (0.90 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.25 +/- 0.73 0.011% * 0.1051% (0.28 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.99 +/- 0.69 0.018% * 0.0525% (0.14 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.47 +/- 0.59 0.001% * 0.3222% (0.85 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.40 +/- 0.68 0.002% * 0.1792% (0.47 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 24.51 +/- 1.16 0.001% * 0.3297% (0.87 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 22.77 +/- 0.67 0.001% * 0.1999% (0.53 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 25.34 +/- 0.66 0.001% * 0.2954% (0.78 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 26.00 +/- 0.81 0.001% * 0.3054% (0.80 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.26 +/- 0.52 0.002% * 0.1173% (0.31 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 31.90 +/- 0.83 0.000% * 0.3287% (0.86 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 32.32 +/- 0.77 0.000% * 0.3406% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.50 +/- 0.94 0.001% * 0.0586% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.90 +/- 0.92 0.000% * 0.0947% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.24 +/- 0.91 0.000% * 0.0758% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 154.4: * O T QB LYS+ 33 - QD LYS+ 33 2.17 +/- 0.25 99.761% * 93.6455% (1.00 5.07 154.39) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.42 +/- 0.42 0.183% * 0.0921% (0.25 0.02 0.84) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 10.94 +/- 0.78 0.009% * 0.3133% (0.85 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.47 +/- 0.37 0.011% * 0.1875% (0.51 0.02 2.28) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.21 +/- 0.59 0.012% * 0.1519% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 10.46 +/- 1.24 0.012% * 0.0511% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.36 +/- 0.74 0.006% * 0.0826% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.50 +/- 0.84 0.002% * 0.3246% (0.88 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 14.58 +/- 1.57 0.001% * 0.3411% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 15.86 +/- 1.81 0.001% * 0.3282% (0.89 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 17.40 +/- 0.99 0.001% * 0.3196% (0.86 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.76 +/- 0.41 0.000% * 0.3496% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 17.75 +/- 0.80 0.000% * 0.3622% (0.98 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.90 +/- 0.73 0.000% * 0.3496% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 18.28 +/- 0.85 0.000% * 0.3133% (0.85 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.16 +/- 0.67 0.000% * 0.3566% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 20.57 +/- 0.84 0.000% * 0.3196% (0.86 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 23.85 +/- 1.29 0.000% * 0.3663% (0.99 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.94 +/- 0.67 0.000% * 0.0826% (0.22 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 23.56 +/- 0.97 0.000% * 0.2092% (0.57 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.90 +/- 0.66 0.000% * 0.3312% (0.90 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 27.90 +/- 0.94 0.000% * 0.3566% (0.97 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 28.37 +/- 0.67 0.000% * 0.3057% (0.83 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 24.06 +/- 1.67 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 26.62 +/- 0.78 0.000% * 0.0826% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 26.85 +/- 0.82 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 25.21 +/- 0.69 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.73 +/- 1.08 0.000% * 0.1361% (0.37 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 154.4: * O T HG3 LYS+ 33 - QD LYS+ 33 2.46 +/- 0.15 99.656% * 93.2369% (1.00 4.55 154.39) = 99.999% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.45 +/- 0.36 0.138% * 0.3295% (0.80 0.02 25.17) = 0.000% QB ALA 12 - QD LYS+ 33 9.95 +/- 2.14 0.099% * 0.3283% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.26 +/- 0.78 0.044% * 0.3957% (0.97 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 11.99 +/- 1.13 0.009% * 0.4064% (0.99 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.08 +/- 0.53 0.013% * 0.2157% (0.53 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.08 +/- 0.75 0.014% * 0.0916% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 14.15 +/- 0.86 0.003% * 0.2942% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.60 +/- 0.89 0.004% * 0.1140% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 17.04 +/- 1.40 0.001% * 0.4064% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.58 +/- 0.68 0.006% * 0.0633% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 17.26 +/- 1.36 0.001% * 0.3879% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.09 +/- 0.82 0.000% * 0.3283% (0.80 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.51 +/- 0.62 0.000% * 0.3642% (0.89 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 15.55 +/- 0.71 0.002% * 0.0818% (0.20 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 15.83 +/- 0.51 0.002% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 15.57 +/- 0.81 0.002% * 0.0633% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 16.91 +/- 1.38 0.001% * 0.0916% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 18.80 +/- 0.72 0.001% * 0.1933% (0.47 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 23.30 +/- 1.62 0.000% * 0.3476% (0.85 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.62 +/- 0.84 0.000% * 0.3546% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 20.03 +/- 1.62 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 24.61 +/- 0.61 0.000% * 0.3642% (0.89 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.60 +/- 1.23 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.67 +/- 1.04 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.33 +/- 0.62 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 27.98 +/- 0.93 0.000% * 0.3678% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.07 +/- 0.80 0.000% * 0.3675% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 23.26 +/- 1.24 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.88 +/- 0.89 0.000% * 0.2942% (0.72 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 154.4: * O T QE LYS+ 33 - QD LYS+ 33 2.12 +/- 0.02 99.936% * 96.2833% (1.00 4.32 154.39) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 8.03 +/- 0.74 0.045% * 0.1519% (0.34 0.02 0.72) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.92 +/- 0.94 0.013% * 0.4365% (0.98 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 11.56 +/- 1.67 0.005% * 0.0687% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 16.39 +/- 1.26 0.001% * 0.3994% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.51 +/- 0.71 0.000% * 0.3059% (0.69 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 17.84 +/- 0.70 0.000% * 0.0991% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.28 +/- 0.70 0.000% * 0.2881% (0.65 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.78 +/- 0.77 0.000% * 0.2741% (0.62 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.94 +/- 1.04 0.000% * 0.3579% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.93 +/- 0.89 0.000% * 0.2582% (0.58 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 22.25 +/- 0.72 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.78 +/- 0.90 0.000% * 0.3991% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.21 +/- 0.90 0.000% * 0.3912% (0.88 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.23 +/- 1.21 0.000% * 0.1361% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.87 +/- 0.80 0.000% * 0.0616% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.999, support = 5.68, residual support = 154.3: * T HA LYS+ 33 - QE LYS+ 33 3.60 +/- 0.92 51.091% * 96.3727% (1.00 5.68 154.39) = 99.910% kept HB2 SER 37 - QE LYS+ 33 4.53 +/- 1.49 42.567% * 0.0755% (0.22 0.02 0.02) = 0.065% T HA GLU- 29 - QE LYS+ 33 7.06 +/- 1.80 2.599% * 0.3273% (0.97 0.02 0.02) = 0.017% HA VAL 70 - QE LYS+ 33 9.02 +/- 1.67 0.418% * 0.2942% (0.87 0.02 0.02) = 0.002% T HA GLN 32 - QE LYS+ 33 6.95 +/- 1.73 1.291% * 0.0943% (0.28 0.02 12.35) = 0.002% HA SER 48 - HB2 ASP- 76 6.73 +/- 0.38 1.514% * 0.0266% (0.08 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 33 11.47 +/- 1.39 0.108% * 0.3208% (0.95 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 65 9.47 +/- 0.86 0.201% * 0.1649% (0.49 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 65 12.92 +/- 0.72 0.028% * 0.1512% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.90 +/- 0.62 0.051% * 0.0454% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 14.59 +/- 1.32 0.015% * 0.1512% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.60 +/- 0.49 0.022% * 0.0478% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.83 +/- 1.61 0.003% * 0.3041% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 11.90 +/- 0.54 0.052% * 0.0078% (0.02 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 20.86 +/- 0.91 0.002% * 0.1743% (0.51 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 17.06 +/- 0.39 0.005% * 0.0488% (0.14 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 19.68 +/- 1.14 0.002% * 0.0917% (0.27 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.45 +/- 1.27 0.001% * 0.2942% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.94 +/- 0.50 0.013% * 0.0156% (0.05 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.45 +/- 1.17 0.001% * 0.1784% (0.53 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 22.42 +/- 0.99 0.001% * 0.1682% (0.50 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.55 +/- 1.02 0.004% * 0.0388% (0.11 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.47 +/- 0.91 0.001% * 0.1047% (0.31 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 19.25 +/- 1.22 0.003% * 0.0269% (0.08 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.34 +/- 0.53 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.91 +/- 0.35 0.002% * 0.0439% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 27.82 +/- 0.89 0.000% * 0.1563% (0.46 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 23.18 +/- 0.78 0.001% * 0.0485% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 23.43 +/- 0.35 0.001% * 0.0439% (0.13 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.98 +/- 1.21 0.001% * 0.0523% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 20.30 +/- 0.43 0.002% * 0.0141% (0.04 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.30 +/- 0.57 0.000% * 0.0538% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 23.13 +/- 0.90 0.001% * 0.0113% (0.03 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 154.4: * T QB LYS+ 33 - QE LYS+ 33 2.92 +/- 0.59 98.434% * 94.9607% (1.00 5.64 154.39) = 99.998% kept HB3 GLN 30 - QE LYS+ 33 7.02 +/- 0.94 0.656% * 0.0840% (0.25 0.02 0.84) = 0.001% HG3 PRO 68 - QE LYS+ 65 9.36 +/- 1.18 0.186% * 0.1598% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 9.45 +/- 1.10 0.207% * 0.1385% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.17 +/- 0.39 0.325% * 0.0485% (0.14 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.27 +/- 2.07 0.018% * 0.3109% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 11.82 +/- 1.83 0.046% * 0.0498% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 17.57 +/- 0.74 0.003% * 0.3302% (0.98 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.51 +/- 0.44 0.003% * 0.3186% (0.95 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 13.58 +/- 1.54 0.023% * 0.0432% (0.13 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.81 +/- 0.67 0.003% * 0.3186% (0.95 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 15.58 +/- 0.91 0.007% * 0.0980% (0.29 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 17.36 +/- 1.16 0.004% * 0.1671% (0.50 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.26 +/- 0.60 0.004% * 0.1697% (0.50 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 17.16 +/- 1.01 0.003% * 0.1732% (0.51 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.66 +/- 1.16 0.001% * 0.3251% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 19.08 +/- 0.59 0.002% * 0.1638% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 14.98 +/- 0.20 0.008% * 0.0284% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 16.78 +/- 0.41 0.004% * 0.0485% (0.14 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.87 +/- 0.58 0.004% * 0.0475% (0.14 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.24 +/- 0.55 0.004% * 0.0502% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.77 +/- 0.62 0.014% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 24.24 +/- 1.58 0.000% * 0.3339% (0.99 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.24 +/- 0.87 0.018% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 17.90 +/- 0.92 0.003% * 0.0432% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 14.80 +/- 0.30 0.008% * 0.0125% (0.04 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 23.09 +/- 0.52 0.001% * 0.1638% (0.49 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 23.84 +/- 1.01 0.000% * 0.1907% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 23.77 +/- 0.68 0.001% * 0.1671% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 20.99 +/- 0.75 0.001% * 0.0712% (0.21 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 19.94 +/- 0.41 0.001% * 0.0492% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 19.97 +/- 1.08 0.002% * 0.0432% (0.13 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 25.52 +/- 0.72 0.000% * 0.1716% (0.51 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 28.38 +/- 1.03 0.000% * 0.3251% (0.97 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 23.78 +/- 1.92 0.001% * 0.0840% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.12 +/- 0.38 0.001% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 22.13 +/- 1.12 0.001% * 0.0267% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 27.22 +/- 0.92 0.000% * 0.0840% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 25.55 +/- 0.77 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.87 +/- 0.58 0.000% * 0.0464% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.68 +/- 0.39 0.000% * 0.0207% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 28.22 +/- 0.69 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.887, support = 5.07, residual support = 155.6: * O T HG3 LYS+ 33 - QE LYS+ 33 2.46 +/- 0.52 57.623% * 68.3570% (1.00 5.30 154.39) = 76.974% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.67 +/- 0.58 41.966% * 28.0767% (0.51 4.28 159.82) = 23.025% kept HB3 LEU 73 - QE LYS+ 33 9.88 +/- 1.03 0.031% * 0.2488% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 10.25 +/- 2.29 0.033% * 0.2064% (0.80 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 12.05 +/- 1.14 0.004% * 0.2555% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 6.65 +/- 0.24 0.121% * 0.0086% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.24 +/- 0.50 0.097% * 0.0107% (0.04 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 10.93 +/- 0.45 0.007% * 0.1356% (0.53 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 7.10 +/- 0.37 0.084% * 0.0059% (0.02 0.02 1.10) = 0.000% HB VAL 42 - QE LYS+ 65 12.35 +/- 0.52 0.003% * 0.1313% (0.51 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.47 +/- 0.38 0.009% * 0.0371% (0.14 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 13.93 +/- 1.59 0.002% * 0.1061% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 17.16 +/- 1.78 0.001% * 0.2555% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 14.29 +/- 1.10 0.002% * 0.0717% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.81 +/- 1.35 0.001% * 0.2438% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 12.50 +/- 0.54 0.003% * 0.0398% (0.15 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 14.92 +/- 1.00 0.001% * 0.1279% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 13.58 +/- 1.06 0.002% * 0.0368% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 18.94 +/- 0.69 0.000% * 0.2064% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 16.20 +/- 0.92 0.001% * 0.0574% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 16.14 +/- 1.32 0.001% * 0.0398% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 18.14 +/- 1.26 0.000% * 0.1188% (0.46 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.17 +/- 0.61 0.004% * 0.0096% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 18.79 +/- 0.87 0.000% * 0.1325% (0.51 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 15.88 +/- 0.55 0.001% * 0.0381% (0.15 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.89 +/- 0.43 0.000% * 0.0697% (0.27 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 16.42 +/- 0.78 0.001% * 0.0330% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 17.44 +/- 0.96 0.000% * 0.0330% (0.13 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 21.13 +/- 0.82 0.000% * 0.1061% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 19.70 +/- 1.55 0.000% * 0.0643% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 16.28 +/- 0.32 0.001% * 0.0202% (0.08 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.99 +/- 1.08 0.000% * 0.0643% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 20.12 +/- 1.12 0.000% * 0.0384% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.83 +/- 1.12 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 19.10 +/- 0.59 0.000% * 0.0295% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 20.74 +/- 1.18 0.000% * 0.0381% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 24.96 +/- 1.21 0.000% * 0.1254% (0.49 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.45 +/- 0.69 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 28.07 +/- 0.97 0.000% * 0.2312% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 16.47 +/- 0.72 0.001% * 0.0059% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 22.38 +/- 0.40 0.000% * 0.0345% (0.13 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 22.49 +/- 1.45 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 22.34 +/- 0.87 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 25.13 +/- 0.84 0.000% * 0.0364% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.12 +/- 1.07 0.000% * 0.0096% (0.04 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 154.4: * O T QD LYS+ 33 - QE LYS+ 33 2.12 +/- 0.02 99.911% * 97.0675% (1.00 4.32 154.39) = 100.000% kept QB ALA 57 - QE LYS+ 65 9.66 +/- 0.81 0.013% * 0.2002% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 7.49 +/- 0.79 0.066% * 0.0379% (0.08 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.69 +/- 1.46 0.001% * 0.2308% (0.51 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.38 +/- 0.29 0.004% * 0.0581% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 13.58 +/- 1.12 0.002% * 0.1307% (0.29 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.86 +/- 1.12 0.001% * 0.2542% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 16.39 +/- 1.26 0.001% * 0.2308% (0.51 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.40 +/- 1.01 0.000% * 0.3894% (0.87 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 24.10 +/- 1.78 0.000% * 0.4490% (1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 17.84 +/- 0.70 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 17.44 +/- 1.14 0.000% * 0.0457% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.94 +/- 1.04 0.000% * 0.2070% (0.46 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.78 +/- 0.90 0.000% * 0.4026% (0.90 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 22.25 +/- 0.72 0.000% * 0.0601% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 17.81 +/- 0.41 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 28.98 +/- 1.48 0.000% * 0.0889% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 30.08 +/- 0.63 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.1: * O T QB ALA 34 - HA ALA 34 2.12 +/- 0.01 92.559% * 95.6714% (0.80 1.93 26.09) = 99.974% kept QG2 THR 39 - HA ALA 34 4.19 +/- 0.81 7.367% * 0.3069% (0.25 0.02 5.56) = 0.026% HG3 LYS+ 38 - HA ALA 34 7.11 +/- 0.47 0.072% * 0.5807% (0.47 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 15.07 +/- 1.09 0.001% * 1.0940% (0.89 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.37 +/- 0.30 0.000% * 0.8015% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 14.59 +/- 0.77 0.001% * 0.0704% (0.06 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.26 +/- 0.38 0.000% * 0.2457% (0.20 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 18.32 +/- 0.62 0.000% * 0.2272% (0.18 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.89 +/- 0.27 0.000% * 0.1840% (0.15 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 21.99 +/- 0.65 0.000% * 0.3069% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 22.34 +/- 1.10 0.000% * 0.1333% (0.11 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 29.44 +/- 1.06 0.000% * 0.2511% (0.20 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 24.58 +/- 0.39 0.000% * 0.0564% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 26.17 +/- 1.53 0.000% * 0.0704% (0.06 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.1: * O T HA ALA 34 - QB ALA 34 2.12 +/- 0.01 99.662% * 94.3172% (0.80 1.93 26.09) = 99.998% kept HA1 GLY 101 - QB ALA 34 7.02 +/- 1.44 0.135% * 0.7901% (0.65 0.02 0.02) = 0.001% HA ASN 28 - QB ALA 34 6.87 +/- 0.18 0.088% * 1.0785% (0.89 0.02 0.02) = 0.001% HA GLU- 36 - QB ALA 34 6.70 +/- 0.06 0.101% * 0.1679% (0.14 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.50 +/- 0.25 0.013% * 0.2713% (0.22 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.12 +/- 0.20 0.001% * 1.0666% (0.88 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 18.32 +/- 0.62 0.000% * 0.6600% (0.54 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.68 +/- 0.29 0.000% * 0.6160% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.12 +/- 0.32 0.001% * 0.2423% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 22.39 +/- 0.32 0.000% * 0.7901% (0.65 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.05, residual support = 54.3: * O T HB2 ASN 35 - HA ASN 35 2.77 +/- 0.07 99.321% * 97.7567% (1.00 4.05 54.29) = 99.999% kept QE LYS+ 33 - HA ASN 35 7.96 +/- 0.63 0.204% * 0.1648% (0.34 0.02 0.72) = 0.000% T HB2 ASN 35 - HA LEU 40 9.93 +/- 0.35 0.049% * 0.1812% (0.37 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 8.46 +/- 1.97 0.279% * 0.0306% (0.06 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 12.00 +/- 0.31 0.016% * 0.2167% (0.45 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.32 +/- 0.91 0.044% * 0.0618% (0.13 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 10.68 +/- 1.21 0.044% * 0.0543% (0.11 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 16.11 +/- 0.59 0.003% * 0.4037% (0.84 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 12.37 +/- 1.33 0.016% * 0.0245% (0.05 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 17.25 +/- 0.53 0.002% * 0.1513% (0.31 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 16.26 +/- 0.73 0.003% * 0.0896% (0.19 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.73 +/- 0.62 0.002% * 0.1099% (0.23 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 14.45 +/- 0.33 0.005% * 0.0452% (0.09 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 15.78 +/- 1.15 0.003% * 0.0654% (0.14 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 16.22 +/- 0.46 0.003% * 0.0812% (0.17 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.78 +/- 0.60 0.000% * 0.2931% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 14.64 +/- 0.60 0.005% * 0.0223% (0.05 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 20.17 +/- 0.36 0.001% * 0.1205% (0.25 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.40 +/- 0.59 0.002% * 0.0402% (0.08 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 23.19 +/- 0.64 0.000% * 0.0748% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 21.51 +/- 1.07 0.000% * 0.0121% (0.03 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 83.6: * O T QB GLU- 36 - HA GLU- 36 2.33 +/- 0.19 99.912% * 98.7060% (1.00 4.89 83.61) = 100.000% kept HG3 GLU- 100 - HA GLU- 36 8.01 +/- 0.77 0.081% * 0.0707% (0.18 0.02 0.02) = 0.000% T HB3 GLU- 29 - HA GLU- 36 12.67 +/- 0.26 0.004% * 0.3499% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 14.11 +/- 0.43 0.002% * 0.1964% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.35 +/- 0.46 0.000% * 0.3999% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 28.83 +/- 0.63 0.000% * 0.2771% (0.69 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.6: * O T HG2 GLU- 36 - HA GLU- 36 3.13 +/- 0.83 99.992% * 99.0288% (1.00 3.31 83.61) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.87 +/- 0.66 0.006% * 0.5519% (0.92 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.67 +/- 0.80 0.002% * 0.1047% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.51 +/- 0.83 0.001% * 0.3146% (0.53 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.6: * O T HG3 GLU- 36 - HA GLU- 36 3.44 +/- 0.23 99.988% * 97.3968% (1.00 3.31 83.61) = 100.000% kept T QB MET 11 - HA GLU- 36 19.19 +/- 3.15 0.007% * 0.2207% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 19.08 +/- 0.41 0.004% * 0.2636% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.36 +/- 0.41 0.001% * 0.5675% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 25.63 +/- 0.45 0.001% * 0.5829% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 31.94 +/- 0.96 0.000% * 0.5881% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.36 +/- 0.28 0.000% * 0.3804% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.6: * O T HA GLU- 36 - HG2 GLU- 36 3.13 +/- 0.83 99.997% * 98.5858% (1.00 3.31 83.61) = 100.000% kept HA LYS+ 81 - HG2 GLU- 36 25.20 +/- 0.86 0.001% * 0.5835% (0.98 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 22.88 +/- 1.84 0.002% * 0.1325% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HG2 GLU- 36 26.73 +/- 1.27 0.001% * 0.3851% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 34.36 +/- 1.74 0.000% * 0.3132% (0.53 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.6: * O T QB GLU- 36 - HG2 GLU- 36 2.46 +/- 0.08 99.953% * 98.5326% (1.00 4.31 83.61) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 10.92 +/- 1.30 0.016% * 0.3968% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 9.96 +/- 0.65 0.025% * 0.0801% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.54 +/- 1.15 0.006% * 0.2227% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.42 +/- 1.19 0.000% * 0.4534% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 28.80 +/- 1.00 0.000% * 0.3143% (0.69 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.6: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 100.000% * 97.1334% (1.00 3.00 83.61) = 100.000% kept T QB MET 11 - HG2 GLU- 36 17.75 +/- 3.35 0.000% * 0.2430% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 17.67 +/- 0.69 0.000% * 0.2903% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.43 +/- 1.33 0.000% * 0.6249% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.21 +/- 0.78 0.000% * 0.6418% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 31.85 +/- 1.59 0.000% * 0.6476% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 33.12 +/- 1.34 0.000% * 0.4189% (0.65 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.6: * O T HA GLU- 36 - HG3 GLU- 36 3.44 +/- 0.23 99.983% * 98.3396% (1.00 3.31 83.61) = 100.000% kept T HA GLU- 36 - QB MET 11 19.19 +/- 3.15 0.007% * 0.0740% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.15 +/- 0.52 0.001% * 0.5820% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 27.17 +/- 1.46 0.000% * 0.3841% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.36 +/- 1.78 0.001% * 0.1322% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 18.53 +/- 2.48 0.007% * 0.0165% (0.03 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 25.35 +/- 3.11 0.001% * 0.0479% (0.08 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 35.23 +/- 1.13 0.000% * 0.3124% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 31.36 +/- 2.48 0.000% * 0.0725% (0.12 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 30.90 +/- 2.44 0.000% * 0.0389% (0.07 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.6: * O QB GLU- 36 - HG3 GLU- 36 2.30 +/- 0.09 99.974% * 98.2969% (1.00 4.31 83.61) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 11.48 +/- 0.51 0.007% * 0.3959% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 10.60 +/- 0.91 0.013% * 0.0799% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 13.09 +/- 0.68 0.003% * 0.2222% (0.49 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 16.09 +/- 2.78 0.002% * 0.0569% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 18.26 +/- 2.63 0.001% * 0.0493% (0.11 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.28 +/- 0.51 0.000% * 0.4524% (0.99 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 20.52 +/- 2.79 0.000% * 0.0277% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 29.79 +/- 0.88 0.000% * 0.3135% (0.69 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 27.26 +/- 2.66 0.000% * 0.0564% (0.12 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 21.96 +/- 2.91 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 34.61 +/- 1.81 0.000% * 0.0391% (0.09 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.6: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 98.7158% (1.00 3.00 83.61) = 100.000% kept HG3 MET 96 - HG3 GLU- 36 19.56 +/- 0.67 0.000% * 0.6075% (0.92 0.02 0.02) = 0.000% T HG2 GLU- 36 - QB MET 11 17.75 +/- 3.35 0.000% * 0.0820% (0.12 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.91 +/- 1.07 0.000% * 0.1153% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 27.03 +/- 1.60 0.000% * 0.3462% (0.53 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 23.07 +/- 2.12 0.000% * 0.0431% (0.07 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 27.03 +/- 2.05 0.000% * 0.0757% (0.12 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 31.38 +/- 2.43 0.000% * 0.0144% (0.02 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 26.1: * O T HB2 SER 37 - HA SER 37 2.61 +/- 0.17 98.994% * 94.7607% (1.00 2.41 26.09) = 99.998% kept HA LYS+ 33 - HA SER 37 5.80 +/- 0.18 0.885% * 0.1753% (0.22 0.02 0.02) = 0.002% HA VAL 70 - HA SER 37 9.43 +/- 0.41 0.048% * 0.3832% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 9.89 +/- 0.79 0.040% * 0.3514% (0.45 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 13.64 +/- 2.38 0.013% * 0.4207% (0.53 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 14.52 +/- 0.87 0.004% * 0.6576% (0.84 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 13.98 +/- 1.44 0.007% * 0.2048% (0.26 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 15.15 +/- 2.42 0.007% * 0.0937% (0.12 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.67 +/- 0.26 0.002% * 0.3797% (0.48 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.82 +/- 0.41 0.001% * 0.6516% (0.83 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.97 +/- 0.15 0.001% * 0.3797% (0.48 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.49 +/- 0.63 0.000% * 0.7801% (0.99 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 27.27 +/- 0.38 0.000% * 0.3832% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 24.11 +/- 0.31 0.000% * 0.1737% (0.22 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 28.61 +/- 0.96 0.000% * 0.2048% (0.26 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 340 (3.88, 4.42, 58.68 ppm): 18 chemical-shift based assignments, quality = 0.589, support = 2.17, residual support = 16.6: O T QB SER 13 - HA SER 13 2.43 +/- 0.14 74.792% * 23.2445% (0.35 1.93 7.20) = 50.324% kept * O T HB3 SER 37 - HA SER 37 2.96 +/- 0.19 24.530% * 69.9466% (0.84 2.41 26.09) = 49.666% kept HB THR 39 - HA SER 37 5.49 +/- 0.35 0.634% * 0.4779% (0.69 0.02 2.56) = 0.009% HA ILE 89 - HA THR 46 9.46 +/- 0.53 0.023% * 0.5758% (0.83 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.07 +/- 2.99 0.010% * 0.4501% (0.65 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.12 +/- 2.48 0.004% * 0.3105% (0.45 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.14 +/- 0.31 0.001% * 0.6878% (0.99 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.21 +/- 2.09 0.003% * 0.2554% (0.37 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.15 +/- 0.34 0.001% * 0.2351% (0.34 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.71 +/- 0.46 0.000% * 0.4735% (0.68 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.34 +/- 0.30 0.000% * 0.6942% (1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.79 +/- 0.74 0.000% * 0.5758% (0.83 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 23.66 +/- 1.57 0.000% * 0.4460% (0.64 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.03 +/- 0.41 0.000% * 0.5811% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 24.85 +/- 0.74 0.000% * 0.2373% (0.34 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.84 +/- 0.97 0.000% * 0.3709% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.74 +/- 1.26 0.000% * 0.3105% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.66 +/- 1.96 0.000% * 0.1268% (0.18 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 26.1: * O T HA SER 37 - HB2 SER 37 2.61 +/- 0.17 99.852% * 96.2947% (1.00 2.41 26.09) = 99.999% kept HA LEU 40 - HB2 SER 37 8.63 +/- 0.54 0.098% * 0.3003% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 10.76 +/- 1.02 0.027% * 0.4529% (0.57 0.02 0.02) = 0.000% T HA SER 13 - HB2 SER 37 13.64 +/- 2.38 0.013% * 0.4529% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.20 +/- 0.48 0.007% * 0.4852% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.14 +/- 0.82 0.003% * 0.8000% (1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.49 +/- 0.63 0.000% * 0.7929% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.80 +/- 0.73 0.000% * 0.4209% (0.53 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 26.1: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 98.501% * 95.9695% (0.84 2.00 26.09) = 99.987% kept HB THR 39 - HB2 SER 37 3.91 +/- 0.60 1.496% * 0.7892% (0.69 0.02 2.56) = 0.012% T QB SER 13 - HB2 SER 37 12.81 +/- 2.71 0.003% * 0.7433% (0.65 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 21.96 +/- 0.66 0.000% * 1.1464% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 24.44 +/- 0.70 0.000% * 0.9597% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 23.43 +/- 1.00 0.000% * 0.3919% (0.34 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.592, support = 2.16, residual support = 16.4: O T HA SER 13 - QB SER 13 2.43 +/- 0.14 75.053% * 24.5238% (0.36 1.93 7.20) = 51.473% kept * O T HA SER 37 - HB3 SER 37 2.96 +/- 0.19 24.614% * 70.4935% (0.84 2.41 26.09) = 48.524% kept HA GLU- 15 - QB SER 13 6.91 +/- 0.90 0.201% * 0.2537% (0.36 0.02 0.02) = 0.001% HA LEU 40 - HB3 SER 37 7.69 +/- 0.52 0.083% * 0.2198% (0.31 0.02 0.02) = 0.001% HA GLN 17 - QB SER 13 10.43 +/- 0.96 0.014% * 0.4482% (0.64 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.07 +/- 2.99 0.010% * 0.4482% (0.64 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 10.80 +/- 0.94 0.012% * 0.3316% (0.47 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.30 +/- 0.66 0.005% * 0.3552% (0.51 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.12 +/- 2.48 0.004% * 0.3316% (0.47 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.91 +/- 0.74 0.002% * 0.5857% (0.84 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.01 +/- 2.15 0.001% * 0.1682% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.09 +/- 1.59 0.001% * 0.2718% (0.39 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.65 +/- 1.27 0.000% * 0.2358% (0.34 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.79 +/- 0.74 0.000% * 0.5805% (0.83 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 23.66 +/- 1.57 0.000% * 0.4442% (0.63 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.26 +/- 0.69 0.000% * 0.3081% (0.44 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 26.1: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.770% * 95.8303% (0.84 2.00 26.09) = 99.999% kept HA LYS+ 33 - HB3 SER 37 5.08 +/- 0.45 0.196% * 0.2134% (0.19 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 37 7.26 +/- 0.52 0.021% * 0.4665% (0.41 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 8.89 +/- 0.83 0.007% * 0.6125% (0.53 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 12.81 +/- 2.71 0.003% * 0.7333% (0.64 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.48 +/- 0.79 0.001% * 0.8004% (0.70 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 12.81 +/- 1.95 0.001% * 0.3569% (0.31 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 14.29 +/- 2.40 0.001% * 0.1633% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 25.03 +/- 0.65 0.000% * 0.4665% (0.41 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 25.50 +/- 1.17 0.000% * 0.3569% (0.31 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB2 LYS+ 38 - HA LYS+ 38 2.56 +/- 0.24 97.201% * 99.0879% (1.00 5.62 209.31) = 99.999% kept T HB2 LYS+ 38 - HA GLU- 100 5.48 +/- 1.32 2.766% * 0.0213% (0.06 0.02 0.02) = 0.001% HB VAL 70 - HA LYS+ 38 11.56 +/- 0.23 0.013% * 0.0698% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.20 +/- 0.45 0.002% * 0.2561% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.53 +/- 0.27 0.004% * 0.1203% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 16.85 +/- 0.84 0.001% * 0.0879% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.36 +/- 0.36 0.000% * 0.1203% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 15.94 +/- 0.74 0.002% * 0.0155% (0.04 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 13.29 +/- 0.39 0.006% * 0.0042% (0.01 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 14.82 +/- 0.58 0.003% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 26.79 +/- 0.54 0.000% * 0.1856% (0.53 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.48 +/- 0.83 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 19.67 +/- 0.69 0.001% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 24.57 +/- 0.64 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB3 LYS+ 38 - HA LYS+ 38 2.91 +/- 0.23 97.712% * 97.5767% (1.00 5.62 209.31) = 99.999% kept T HB3 LYS+ 38 - HA GLU- 100 6.21 +/- 1.11 1.854% * 0.0210% (0.06 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 38 8.41 +/- 0.40 0.193% * 0.1428% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.68 +/- 0.40 0.026% * 0.3286% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 13.36 +/- 0.60 0.012% * 0.0866% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 15.72 +/- 0.56 0.004% * 0.2107% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 9.53 +/- 0.54 0.093% * 0.0086% (0.02 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 14.81 +/- 0.33 0.006% * 0.1072% (0.31 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 11.61 +/- 0.54 0.027% * 0.0199% (0.06 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 16.03 +/- 0.74 0.004% * 0.0773% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.60 +/- 0.35 0.046% * 0.0052% (0.02 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.79 +/- 0.54 0.009% * 0.0127% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 23.62 +/- 0.46 0.000% * 0.1966% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.40 +/- 0.39 0.000% * 0.3352% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.80 +/- 0.34 0.009% * 0.0065% (0.02 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 26.31 +/- 0.39 0.000% * 0.2247% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 28.00 +/- 0.47 0.000% * 0.2901% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 26.79 +/- 0.86 0.000% * 0.1691% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 21.76 +/- 0.58 0.001% * 0.0119% (0.03 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 18.73 +/- 0.68 0.002% * 0.0047% (0.01 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 25.75 +/- 0.36 0.000% * 0.0203% (0.06 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 33.49 +/- 0.42 0.000% * 0.0966% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 26.32 +/- 0.71 0.000% * 0.0175% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 24.52 +/- 1.07 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 26.89 +/- 0.33 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 33.19 +/- 0.46 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 209.3: * O T HG2 LYS+ 38 - HA LYS+ 38 2.60 +/- 0.27 84.884% * 98.2428% (1.00 6.62 209.31) = 99.971% kept T HG2 LYS+ 99 - HA LYS+ 38 4.14 +/- 0.53 7.710% * 0.2911% (0.98 0.02 0.02) = 0.027% T HG2 LYS+ 38 - HA GLU- 100 4.93 +/- 1.13 3.628% * 0.0179% (0.06 0.02 0.02) = 0.001% T HG2 LYS+ 99 - HA GLU- 100 4.58 +/- 0.40 3.493% * 0.0176% (0.06 0.02 39.56) = 0.001% HB2 LEU 31 - HA LYS+ 38 10.67 +/- 0.31 0.020% * 0.2156% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.37 +/- 0.79 0.027% * 0.0458% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 9.36 +/- 0.57 0.045% * 0.0130% (0.04 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.72 +/- 1.13 0.183% * 0.0028% (0.01 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 18.34 +/- 0.41 0.001% * 0.2480% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.80 +/- 0.60 0.001% * 0.1331% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.65 +/- 0.41 0.001% * 0.1013% (0.34 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 18.00 +/- 1.10 0.001% * 0.0661% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.07 +/- 0.59 0.000% * 0.1681% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.61 +/- 0.35 0.000% * 0.1331% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 16.00 +/- 0.71 0.002% * 0.0150% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.55 +/- 0.79 0.000% * 0.2378% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 18.46 +/- 0.58 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 19.53 +/- 0.77 0.001% * 0.0102% (0.03 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.32 +/- 0.60 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.40 +/- 0.50 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 19.40 +/- 1.07 0.001% * 0.0040% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.99 +/- 0.73 0.000% * 0.0144% (0.05 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.33, residual support = 209.2: * O T HG3 LYS+ 38 - HA LYS+ 38 3.14 +/- 0.50 71.142% * 98.1480% (1.00 6.34 209.31) = 99.954% kept QB ALA 34 - HA LYS+ 38 4.93 +/- 0.30 6.060% * 0.2481% (0.80 0.02 0.02) = 0.022% T HG3 LYS+ 99 - HA LYS+ 38 4.80 +/- 0.44 6.913% * 0.1163% (0.38 0.02 0.02) = 0.012% QG2 THR 39 - HA LYS+ 38 5.73 +/- 0.36 2.477% * 0.2779% (0.90 0.02 15.29) = 0.010% T HG3 LYS+ 38 - HA GLU- 100 5.61 +/- 1.54 5.236% * 0.0187% (0.06 0.02 0.02) = 0.001% QB ALA 34 - HA GLU- 100 5.33 +/- 0.43 4.003% * 0.0150% (0.05 0.02 0.02) = 0.001% T HG3 LYS+ 99 - HA GLU- 100 5.36 +/- 0.44 3.612% * 0.0070% (0.02 0.02 39.56) = 0.000% HG LEU 71 - HA LYS+ 38 9.92 +/- 1.13 0.101% * 0.0956% (0.31 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 7.89 +/- 0.64 0.403% * 0.0168% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 16.12 +/- 0.95 0.005% * 0.1754% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.38 +/- 0.36 0.001% * 0.2931% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 18.68 +/- 1.04 0.002% * 0.1389% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 11.60 +/- 0.76 0.034% * 0.0058% (0.02 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.52 +/- 0.83 0.000% * 0.2779% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 20.56 +/- 0.70 0.001% * 0.1057% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 17.42 +/- 0.89 0.003% * 0.0106% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.90 +/- 0.30 0.001% * 0.0177% (0.06 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 18.15 +/- 0.98 0.003% * 0.0084% (0.03 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 21.82 +/- 0.98 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 20.40 +/- 0.61 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.73, residual support = 209.3: * T QD LYS+ 38 - HA LYS+ 38 3.72 +/- 0.09 81.976% * 97.9398% (1.00 5.73 209.31) = 99.995% kept T QD LYS+ 38 - HA GLU- 100 5.43 +/- 1.28 16.702% * 0.0206% (0.06 0.02 0.02) = 0.004% QD LYS+ 102 - HA LYS+ 38 10.59 +/- 1.52 0.209% * 0.2735% (0.80 0.02 0.02) = 0.001% QD LYS+ 102 - HA GLU- 100 7.93 +/- 0.86 1.066% * 0.0165% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 17.43 +/- 0.89 0.008% * 0.3063% (0.90 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 19.61 +/- 0.55 0.004% * 0.3296% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 19.96 +/- 0.65 0.004% * 0.3153% (0.92 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.22 +/- 0.33 0.003% * 0.1165% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 22.17 +/- 0.60 0.002% * 0.1934% (0.57 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 17.65 +/- 0.64 0.008% * 0.0199% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 17.55 +/- 0.84 0.008% * 0.0185% (0.05 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.11 +/- 0.42 0.001% * 0.2072% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.08 +/- 0.47 0.001% * 0.0760% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 28.84 +/- 0.90 0.000% * 0.1054% (0.31 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 21.68 +/- 0.71 0.002% * 0.0191% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.95 +/- 0.46 0.004% * 0.0070% (0.02 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 23.01 +/- 0.49 0.001% * 0.0117% (0.03 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 26.16 +/- 0.49 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.56 +/- 0.50 0.001% * 0.0046% (0.01 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.50 +/- 0.83 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HA LYS+ 38 - HB2 LYS+ 38 2.56 +/- 0.24 97.232% * 99.5670% (1.00 5.62 209.31) = 99.998% kept T HA GLU- 100 - HB2 LYS+ 38 5.48 +/- 1.32 2.767% * 0.0789% (0.22 0.02 0.02) = 0.002% HA VAL 24 - HB2 LYS+ 38 20.74 +/- 0.36 0.000% * 0.2293% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 21.93 +/- 0.73 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 28.24 +/- 0.41 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 209.3: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.996% * 97.4574% (1.00 5.00 209.31) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 10.09 +/- 0.48 0.003% * 0.1603% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.00 +/- 0.41 0.000% * 0.3688% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 14.63 +/- 1.05 0.000% * 0.0972% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 16.90 +/- 0.78 0.000% * 0.2364% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 15.73 +/- 0.65 0.000% * 0.1203% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 15.75 +/- 1.03 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 27.81 +/- 0.48 0.000% * 0.3762% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 25.74 +/- 0.52 0.000% * 0.2207% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 27.23 +/- 0.49 0.000% * 0.2522% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.81 +/- 0.59 0.000% * 0.3256% (0.84 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 28.89 +/- 0.82 0.000% * 0.1898% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 35.01 +/- 0.49 0.000% * 0.1084% (0.28 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.82 +/- 0.18 93.707% * 98.0735% (1.00 5.62 209.31) = 99.977% kept T HG2 LYS+ 99 - HB2 LYS+ 38 4.79 +/- 0.84 6.262% * 0.3419% (0.98 0.02 0.02) = 0.023% HB2 LEU 31 - HB2 LYS+ 38 13.14 +/- 0.33 0.009% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 12.28 +/- 0.78 0.016% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 19.90 +/- 0.64 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.73 +/- 0.63 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 17.24 +/- 1.18 0.002% * 0.0777% (0.22 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.28 +/- 0.41 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.34 +/- 0.37 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 23.44 +/- 0.65 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 28.79 +/- 0.84 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.68 +/- 0.32 96.542% * 97.9792% (1.00 5.41 209.31) = 99.993% kept T HG3 LYS+ 99 - HB2 LYS+ 38 5.42 +/- 0.63 2.295% * 0.1359% (0.38 0.02 0.02) = 0.003% QG2 THR 39 - HB2 LYS+ 38 6.26 +/- 0.25 0.693% * 0.3248% (0.90 0.02 15.29) = 0.002% QB ALA 34 - HB2 LYS+ 38 6.86 +/- 0.29 0.446% * 0.2900% (0.80 0.02 0.02) = 0.001% HG LEU 71 - HB2 LYS+ 38 11.47 +/- 1.38 0.021% * 0.1118% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 17.77 +/- 1.07 0.001% * 0.2050% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.63 +/- 0.40 0.000% * 0.3426% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 20.64 +/- 1.06 0.001% * 0.1624% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.13 +/- 0.93 0.000% * 0.3248% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.47 +/- 0.77 0.000% * 0.1235% (0.34 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HA LYS+ 38 - HB3 LYS+ 38 2.91 +/- 0.23 98.136% * 99.5670% (1.00 5.62 209.31) = 99.998% kept T HA GLU- 100 - HB3 LYS+ 38 6.21 +/- 1.11 1.863% * 0.0789% (0.22 0.02 0.02) = 0.002% HA VAL 24 - HB3 LYS+ 38 20.88 +/- 0.25 0.001% * 0.2293% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 22.37 +/- 0.63 0.001% * 0.0701% (0.20 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 28.38 +/- 0.42 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 209.3: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.0563% (1.00 5.00 209.31) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.11 +/- 0.34 0.001% * 0.0784% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.26 +/- 0.54 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.39 +/- 0.30 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 17.44 +/- 0.85 0.000% * 0.0988% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.63 +/- 0.37 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 29.45 +/- 0.53 0.000% * 0.2085% (0.53 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.84 +/- 0.24 96.976% * 98.0735% (1.00 5.62 209.31) = 99.989% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.47 +/- 0.65 2.994% * 0.3419% (0.98 0.02 0.02) = 0.011% HB2 LEU 31 - HB3 LYS+ 38 13.30 +/- 0.26 0.010% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.80 +/- 0.92 0.014% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 20.51 +/- 0.55 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.84 +/- 0.63 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 17.29 +/- 1.10 0.002% * 0.0777% (0.22 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.51 +/- 0.49 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.63 +/- 0.36 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.70 +/- 0.57 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 29.40 +/- 0.99 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.69 +/- 0.30 97.445% * 97.9792% (1.00 5.41 209.31) = 99.994% kept QG2 THR 39 - HB3 LYS+ 38 5.95 +/- 0.27 0.982% * 0.3248% (0.90 0.02 15.29) = 0.003% T HG3 LYS+ 99 - HB3 LYS+ 38 6.06 +/- 0.53 1.112% * 0.1359% (0.38 0.02 0.02) = 0.002% QB ALA 34 - HB3 LYS+ 38 6.89 +/- 0.25 0.420% * 0.2900% (0.80 0.02 0.02) = 0.001% HG LEU 71 - HB3 LYS+ 38 11.13 +/- 1.40 0.038% * 0.1118% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.39 +/- 0.87 0.002% * 0.2050% (0.57 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.87 +/- 0.42 0.000% * 0.3426% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 20.58 +/- 1.07 0.001% * 0.1624% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.58 +/- 0.88 0.000% * 0.3248% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 22.51 +/- 0.76 0.000% * 0.1235% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.3: * O T QD LYS+ 38 - HB3 LYS+ 38 2.45 +/- 0.24 99.987% * 97.6267% (1.00 4.63 209.31) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 12.07 +/- 1.76 0.011% * 0.3375% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 18.01 +/- 0.97 0.001% * 0.3780% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.12 +/- 0.73 0.000% * 0.3891% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.36 +/- 0.56 0.000% * 0.4068% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 22.11 +/- 0.67 0.000% * 0.2386% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.22 +/- 0.37 0.000% * 0.1438% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 29.13 +/- 0.49 0.000% * 0.2556% (0.61 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.53 +/- 1.01 0.000% * 0.1301% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.30 +/- 0.52 0.000% * 0.0938% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 209.3: * O T HA LYS+ 38 - HG2 LYS+ 38 2.60 +/- 0.27 85.134% * 99.4507% (1.00 6.62 209.31) = 99.989% kept T HA LYS+ 38 - HG2 LYS+ 99 4.14 +/- 0.53 7.727% * 0.0819% (0.27 0.02 0.02) = 0.007% T HA GLU- 100 - HG2 LYS+ 38 4.93 +/- 1.13 3.635% * 0.0669% (0.22 0.02 0.02) = 0.003% T HA GLU- 100 - HG2 LYS+ 99 4.58 +/- 0.40 3.501% * 0.0182% (0.06 0.02 39.56) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.62 +/- 0.37 0.000% * 0.1945% (0.65 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 18.92 +/- 0.62 0.001% * 0.0530% (0.18 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 21.06 +/- 0.68 0.000% * 0.0595% (0.20 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 19.19 +/- 0.51 0.001% * 0.0162% (0.05 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 29.50 +/- 0.34 0.000% * 0.0464% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 24.64 +/- 0.46 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.82 +/- 0.18 93.664% * 98.8388% (1.00 5.62 209.31) = 99.993% kept T HB2 LYS+ 38 - HG2 LYS+ 99 4.79 +/- 0.84 6.259% * 0.0958% (0.27 0.02 0.02) = 0.006% HB VAL 70 - HG2 LYS+ 99 9.94 +/- 0.63 0.055% * 0.0190% (0.05 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.77 +/- 0.47 0.002% * 0.2553% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.81 +/- 0.30 0.007% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.19 +/- 0.21 0.004% * 0.1199% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.43 +/- 0.95 0.001% * 0.0877% (0.25 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 18.35 +/- 0.76 0.001% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 16.76 +/- 0.60 0.002% * 0.0327% (0.09 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.20 +/- 0.47 0.001% * 0.1199% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 16.78 +/- 0.72 0.002% * 0.0239% (0.07 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 28.81 +/- 0.59 0.000% * 0.1849% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 21.97 +/- 0.65 0.000% * 0.0327% (0.09 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 25.18 +/- 0.32 0.000% * 0.0504% (0.14 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.84 +/- 0.24 96.731% * 97.0414% (1.00 5.62 209.31) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.47 +/- 0.65 2.986% * 0.0941% (0.27 0.02 0.02) = 0.003% QB LYS+ 33 - HG2 LYS+ 38 8.94 +/- 0.28 0.114% * 0.1419% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.22 +/- 0.28 0.011% * 0.3265% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 10.74 +/- 0.65 0.041% * 0.0387% (0.11 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 12.68 +/- 0.69 0.015% * 0.0890% (0.26 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.48 +/- 0.24 0.042% * 0.0235% (0.07 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 11.13 +/- 0.27 0.030% * 0.0290% (0.08 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.82 +/- 0.40 0.013% * 0.0570% (0.17 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.24 +/- 0.76 0.005% * 0.0861% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 17.73 +/- 0.69 0.002% * 0.2093% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.25 +/- 0.45 0.002% * 0.1065% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 17.63 +/- 0.84 0.002% * 0.0768% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 15.07 +/- 0.96 0.006% * 0.0209% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 25.12 +/- 0.52 0.000% * 0.1954% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.94 +/- 0.43 0.000% * 0.3331% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.69 +/- 0.39 0.000% * 0.0908% (0.26 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.77 +/- 0.40 0.000% * 0.2233% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 30.36 +/- 0.59 0.000% * 0.2883% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 23.10 +/- 0.36 0.000% * 0.0533% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 23.83 +/- 0.52 0.000% * 0.0608% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 28.84 +/- 0.87 0.000% * 0.1680% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.57 +/- 0.51 0.000% * 0.0786% (0.23 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 25.03 +/- 0.74 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 35.96 +/- 0.46 0.000% * 0.0960% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 31.30 +/- 0.52 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.915, support = 6.44, residual support = 205.7: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.919% * 88.6691% (1.00 6.43 209.31) = 90.484% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.919% * 9.3245% (0.10 6.61 171.55) = 9.515% kept QB ALA 34 - HG2 LYS+ 38 6.58 +/- 0.25 0.018% * 0.2210% (0.80 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 99 5.79 +/- 0.51 0.044% * 0.0674% (0.24 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 5.77 +/- 0.54 0.047% * 0.0602% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.27 +/- 0.39 0.011% * 0.2475% (0.90 0.02 15.29) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 6.60 +/- 0.93 0.028% * 0.0752% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 7.09 +/- 0.32 0.012% * 0.1036% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 11.66 +/- 1.23 0.001% * 0.0852% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 10.64 +/- 0.91 0.001% * 0.0232% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.79 +/- 0.93 0.000% * 0.1562% (0.57 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 19.70 +/- 1.08 0.000% * 0.1237% (0.45 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 16.65 +/- 0.77 0.000% * 0.0426% (0.15 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.48 +/- 0.37 0.000% * 0.2610% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.30 +/- 0.34 0.000% * 0.0711% (0.26 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.39 +/- 0.75 0.000% * 0.2475% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 22.79 +/- 0.70 0.000% * 0.0941% (0.34 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.66 +/- 0.95 0.000% * 0.0674% (0.24 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 19.50 +/- 1.11 0.000% * 0.0337% (0.12 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 19.50 +/- 1.01 0.000% * 0.0257% (0.09 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 209.3: * O T QD LYS+ 38 - HG2 LYS+ 38 2.36 +/- 0.14 99.361% * 97.4779% (1.00 5.75 209.31) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 6.03 +/- 0.73 0.552% * 0.0924% (0.27 0.02 0.02) = 0.001% T QD LYS+ 102 - HG2 LYS+ 99 8.51 +/- 1.14 0.068% * 0.0740% (0.22 0.02 1.13) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 11.61 +/- 1.72 0.012% * 0.2715% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 13.64 +/- 0.88 0.003% * 0.0829% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 19.73 +/- 0.86 0.000% * 0.3041% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 21.24 +/- 0.57 0.000% * 0.3272% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 21.75 +/- 0.70 0.000% * 0.3130% (0.92 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.79 +/- 0.65 0.000% * 0.0853% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 19.33 +/- 0.48 0.000% * 0.0892% (0.26 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 18.70 +/- 0.54 0.000% * 0.0523% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 24.28 +/- 0.57 0.000% * 0.1920% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.50 +/- 0.36 0.000% * 0.1157% (0.34 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 18.98 +/- 0.54 0.000% * 0.0315% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.59 +/- 0.49 0.000% * 0.2057% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.72 +/- 0.39 0.000% * 0.0561% (0.17 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.48 +/- 0.49 0.000% * 0.0755% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.31 +/- 0.88 0.000% * 0.1047% (0.31 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 25.35 +/- 0.75 0.000% * 0.0285% (0.08 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.60 +/- 0.41 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.34, residual support = 209.3: * O T HA LYS+ 38 - HG3 LYS+ 38 3.14 +/- 0.50 81.720% * 99.5433% (1.00 6.34 209.31) = 99.991% kept T HA GLU- 100 - HG3 LYS+ 38 5.61 +/- 1.54 5.713% * 0.0700% (0.22 0.02 0.02) = 0.005% T HA LYS+ 38 - HG3 LYS+ 99 4.80 +/- 0.44 8.240% * 0.0328% (0.10 0.02 0.02) = 0.003% T HA GLU- 100 - HG3 LYS+ 99 5.36 +/- 0.44 4.319% * 0.0073% (0.02 0.02 39.56) = 0.000% HA VAL 24 - HG3 LYS+ 38 20.39 +/- 0.59 0.001% * 0.2033% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 21.85 +/- 1.09 0.001% * 0.0622% (0.20 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 18.82 +/- 1.00 0.002% * 0.0212% (0.07 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 19.14 +/- 0.62 0.002% * 0.0065% (0.02 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.79 +/- 0.57 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.88 +/- 0.90 0.001% * 0.0051% (0.02 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.68 +/- 0.32 97.558% * 98.9993% (1.00 5.41 209.31) = 99.999% kept T HB2 LYS+ 38 - HG3 LYS+ 99 5.42 +/- 0.63 2.328% * 0.0382% (0.10 0.02 0.02) = 0.001% HB VAL 70 - HG3 LYS+ 99 9.21 +/- 1.05 0.095% * 0.0076% (0.02 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 13.91 +/- 0.34 0.006% * 0.0724% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.48 +/- 0.56 0.002% * 0.2657% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 15.83 +/- 0.58 0.003% * 0.1248% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 18.59 +/- 1.13 0.001% * 0.0912% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.93 +/- 0.58 0.000% * 0.1248% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 18.42 +/- 0.99 0.001% * 0.0277% (0.08 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 16.76 +/- 1.15 0.002% * 0.0130% (0.04 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 16.24 +/- 1.28 0.003% * 0.0095% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 29.52 +/- 1.08 0.000% * 0.1925% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 21.94 +/- 1.05 0.000% * 0.0130% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 24.89 +/- 0.46 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.69 +/- 0.30 98.666% * 97.3700% (1.00 5.41 209.31) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.06 +/- 0.53 1.129% * 0.0376% (0.10 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 38 9.41 +/- 0.57 0.062% * 0.1480% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 13.87 +/- 0.65 0.007% * 0.3405% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 12.52 +/- 1.21 0.013% * 0.0355% (0.10 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 10.80 +/- 0.78 0.030% * 0.0154% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.61 +/- 0.42 0.032% * 0.0116% (0.03 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 15.72 +/- 1.29 0.004% * 0.0897% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.48 +/- 0.46 0.034% * 0.0094% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.13 +/- 0.94 0.001% * 0.2183% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.54 +/- 0.42 0.011% * 0.0228% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 17.54 +/- 0.81 0.002% * 0.1111% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 17.40 +/- 0.92 0.002% * 0.0801% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 14.45 +/- 1.16 0.006% * 0.0084% (0.02 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 25.80 +/- 0.85 0.000% * 0.2038% (0.57 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.32 +/- 0.70 0.000% * 0.3473% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 28.96 +/- 0.56 0.000% * 0.2328% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.90 +/- 0.88 0.000% * 0.3006% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 29.53 +/- 1.31 0.000% * 0.1752% (0.49 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 23.01 +/- 0.76 0.000% * 0.0362% (0.10 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 23.04 +/- 0.94 0.000% * 0.0243% (0.07 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 22.91 +/- 0.59 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 25.07 +/- 0.65 0.000% * 0.0314% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 24.74 +/- 0.90 0.000% * 0.0183% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 36.34 +/- 0.64 0.000% * 0.1001% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 30.60 +/- 0.95 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.915, support = 6.44, residual support = 205.7: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.976% * 88.9561% (1.00 6.43 209.31) = 90.484% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.976% * 9.3547% (0.10 6.61 171.55) = 9.515% kept T HG2 LYS+ 99 - HG3 LYS+ 38 6.60 +/- 0.93 0.028% * 0.2714% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 7.09 +/- 0.32 0.012% * 0.0289% (0.10 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.54 +/- 0.66 0.000% * 0.2010% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.03 +/- 0.73 0.007% * 0.0045% (0.02 0.02 15.76) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.26 +/- 1.01 0.000% * 0.0427% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.22 +/- 0.81 0.000% * 0.0210% (0.08 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 20.50 +/- 0.79 0.000% * 0.2312% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.48 +/- 0.77 0.000% * 0.1241% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.53 +/- 1.04 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 19.15 +/- 1.17 0.000% * 0.0616% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 16.41 +/- 0.36 0.000% * 0.0241% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.56 +/- 0.66 0.000% * 0.0944% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.55 +/- 0.76 0.000% * 0.1567% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.98 +/- 0.69 0.000% * 0.1241% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 15.91 +/- 0.90 0.000% * 0.0099% (0.04 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 15.17 +/- 1.09 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 18.85 +/- 0.61 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.38 +/- 1.08 0.000% * 0.2217% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 20.48 +/- 1.08 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.66 +/- 0.73 0.000% * 0.0231% (0.08 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 209.3: * O T QD LYS+ 38 - HG3 LYS+ 38 2.39 +/- 0.12 99.676% * 97.7198% (1.00 5.42 209.31) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 6.74 +/- 0.68 0.235% * 0.0376% (0.10 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 11.94 +/- 2.19 0.013% * 0.2888% (0.80 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.78 +/- 1.29 0.068% * 0.0301% (0.08 0.02 1.13) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 13.00 +/- 1.03 0.005% * 0.0338% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 19.77 +/- 1.10 0.000% * 0.3234% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 21.74 +/- 0.81 0.000% * 0.3329% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 22.02 +/- 0.95 0.000% * 0.3480% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.13 +/- 1.07 0.001% * 0.0347% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 24.16 +/- 0.77 0.000% * 0.2042% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 23.00 +/- 0.60 0.000% * 0.1230% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 19.18 +/- 0.76 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 18.05 +/- 0.70 0.001% * 0.0213% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 18.37 +/- 0.98 0.001% * 0.0128% (0.04 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 30.05 +/- 0.72 0.000% * 0.2187% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.09 +/- 0.76 0.000% * 0.0228% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 31.65 +/- 1.30 0.000% * 0.1113% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.00 +/- 0.91 0.000% * 0.0803% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.78 +/- 0.84 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.07 +/- 0.75 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.73, residual support = 209.3: * T HA LYS+ 38 - QD LYS+ 38 3.72 +/- 0.09 82.719% * 99.2104% (1.00 5.73 209.31) = 99.984% kept T HA GLU- 100 - QD LYS+ 38 5.43 +/- 1.28 16.912% * 0.0770% (0.22 0.02 0.02) = 0.016% HA VAL 24 - HD2 LYS+ 74 12.50 +/- 0.62 0.060% * 0.0491% (0.14 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 10.92 +/- 0.53 0.136% * 0.0117% (0.03 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.32 +/- 0.40 0.004% * 0.2238% (0.65 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 11.86 +/- 0.94 0.093% * 0.0098% (0.03 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 14.18 +/- 0.84 0.029% * 0.0150% (0.04 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.22 +/- 0.33 0.003% * 0.0759% (0.22 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 19.96 +/- 0.65 0.004% * 0.0632% (0.18 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 20.35 +/- 0.65 0.003% * 0.0685% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 14.43 +/- 0.48 0.025% * 0.0040% (0.01 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 22.52 +/- 0.83 0.002% * 0.0409% (0.12 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.95 +/- 0.46 0.004% * 0.0169% (0.05 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 21.68 +/- 0.71 0.002% * 0.0141% (0.04 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 27.21 +/- 0.36 0.001% * 0.0534% (0.15 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 25.02 +/- 1.16 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 26.78 +/- 1.08 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 28.84 +/- 0.90 0.000% * 0.0260% (0.08 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 23.42 +/- 0.98 0.001% * 0.0052% (0.01 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.50 +/- 0.83 0.001% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.3: * O HB2 LYS+ 38 - QD LYS+ 38 2.60 +/- 0.45 98.148% * 98.3042% (1.00 4.63 209.31) = 100.000% kept QG GLN 17 - QD LYS+ 65 6.60 +/- 1.60 1.704% * 0.0193% (0.05 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 74 10.71 +/- 1.05 0.050% * 0.0232% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 12.98 +/- 0.41 0.011% * 0.0840% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 16.88 +/- 0.90 0.003% * 0.3082% (0.73 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.02 +/- 0.56 0.048% * 0.0153% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.45 +/- 0.76 0.005% * 0.1448% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 14.19 +/- 1.34 0.007% * 0.0490% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 17.45 +/- 0.87 0.002% * 0.1058% (0.25 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 16.75 +/- 0.80 0.003% * 0.0676% (0.16 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 13.47 +/- 0.71 0.009% * 0.0184% (0.04 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.81 +/- 0.72 0.001% * 0.1448% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 15.95 +/- 0.52 0.003% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 16.13 +/- 0.46 0.003% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.39 +/- 0.76 0.001% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.10 +/- 0.35 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 17.46 +/- 1.86 0.002% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 27.00 +/- 0.63 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 22.72 +/- 1.21 0.000% * 0.0563% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.68 +/- 0.83 0.001% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 25.70 +/- 1.30 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 24.16 +/- 0.84 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.61 +/- 0.67 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 29.94 +/- 0.93 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.05 +/- 0.74 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.48 +/- 0.98 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 31.94 +/- 0.95 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 32.15 +/- 0.96 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.3: * O T HB3 LYS+ 38 - QD LYS+ 38 2.45 +/- 0.24 99.666% * 95.8167% (1.00 4.63 209.31) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.60 +/- 0.81 0.031% * 0.1701% (0.41 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 9.37 +/- 0.83 0.048% * 0.0489% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 8.23 +/- 0.87 0.097% * 0.0168% (0.04 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.66 +/- 0.45 0.017% * 0.0875% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.62 +/- 0.51 0.004% * 0.3913% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.55 +/- 0.51 0.037% * 0.0300% (0.07 0.02 2.28) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.72 +/- 0.34 0.010% * 0.0858% (0.21 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 12.95 +/- 1.12 0.007% * 0.0758% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 10.79 +/- 1.15 0.020% * 0.0260% (0.06 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 14.09 +/- 1.19 0.004% * 0.1032% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.35 +/- 0.89 0.001% * 0.2509% (0.61 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 13.08 +/- 0.66 0.005% * 0.0587% (0.14 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 13.21 +/- 0.87 0.005% * 0.0514% (0.12 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.36 +/- 0.74 0.012% * 0.0189% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 15.81 +/- 0.70 0.002% * 0.1277% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 13.69 +/- 0.62 0.004% * 0.0550% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 15.89 +/- 1.00 0.001% * 0.0921% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 14.39 +/- 1.15 0.003% * 0.0442% (0.11 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 15.92 +/- 0.94 0.002% * 0.0729% (0.18 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 15.01 +/- 0.41 0.002% * 0.0373% (0.09 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 14.41 +/- 0.60 0.003% * 0.0280% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 17.58 +/- 0.85 0.001% * 0.0715% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 14.67 +/- 0.40 0.003% * 0.0252% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 16.56 +/- 1.96 0.003% * 0.0152% (0.04 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 16.72 +/- 0.74 0.001% * 0.0311% (0.08 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.80 +/- 0.52 0.002% * 0.0201% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 23.83 +/- 0.48 0.000% * 0.2342% (0.57 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.12 +/- 0.73 0.000% * 0.0756% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.30 +/- 0.80 0.003% * 0.0096% (0.02 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.73 +/- 0.43 0.000% * 0.3992% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 16.81 +/- 0.65 0.001% * 0.0233% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 18.83 +/- 0.75 0.001% * 0.0458% (0.11 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 26.37 +/- 0.45 0.000% * 0.2676% (0.65 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.22 +/- 0.37 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 17.86 +/- 0.55 0.001% * 0.0226% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 28.20 +/- 0.65 0.000% * 0.3455% (0.84 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 18.08 +/- 1.04 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 22.43 +/- 1.27 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 27.01 +/- 0.80 0.000% * 0.2014% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 16.46 +/- 0.97 0.001% * 0.0087% (0.02 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 19.04 +/- 0.82 0.001% * 0.0202% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 23.94 +/- 0.96 0.000% * 0.0428% (0.10 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 21.03 +/- 1.04 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 18.72 +/- 0.77 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.63 +/- 0.66 0.000% * 0.0188% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 25.67 +/- 1.21 0.000% * 0.0368% (0.09 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 26.46 +/- 0.92 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 33.17 +/- 0.42 0.000% * 0.1150% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.53 +/- 1.01 0.000% * 0.0311% (0.08 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.70 +/- 0.79 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 27.42 +/- 0.84 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.981, support = 5.64, residual support = 205.2: * O T HG2 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.14 75.001% * 91.3336% (1.00 5.75 209.31) = 98.055% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.90 +/- 0.09 22.843% * 5.9417% (0.06 6.21 312.72) = 1.943% T HG2 LYS+ 99 - QD LYS+ 38 6.03 +/- 0.73 0.392% * 0.3114% (0.98 0.02 0.02) = 0.002% HB3 ASP- 44 - HD2 LYS+ 74 4.76 +/- 0.54 1.464% * 0.0238% (0.07 0.02 6.02) = 0.000% QG2 THR 77 - HD2 LYS+ 74 6.75 +/- 0.84 0.182% * 0.0312% (0.10 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.61 +/- 0.69 0.046% * 0.0260% (0.08 0.02 1.48) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 9.87 +/- 1.67 0.022% * 0.0394% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.32 +/- 0.35 0.004% * 0.2307% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 10.27 +/- 0.65 0.012% * 0.0312% (0.10 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.45 +/- 0.85 0.004% * 0.0490% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 13.52 +/- 0.63 0.002% * 0.0582% (0.18 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 18.64 +/- 0.71 0.000% * 0.2654% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.72 +/- 1.00 0.004% * 0.0198% (0.06 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.17 +/- 0.89 0.005% * 0.0129% (0.04 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 13.12 +/- 0.74 0.003% * 0.0200% (0.06 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.32 +/- 0.46 0.001% * 0.0506% (0.16 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 16.79 +/- 1.12 0.001% * 0.0707% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.80 +/- 0.55 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 12.52 +/- 0.89 0.004% * 0.0108% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.17 +/- 0.79 0.003% * 0.0107% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.03 +/- 0.62 0.001% * 0.0558% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.99 +/- 0.39 0.000% * 0.1084% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.20 +/- 0.35 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.03 +/- 0.56 0.000% * 0.1799% (0.57 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 18.98 +/- 0.54 0.000% * 0.0683% (0.21 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.79 +/- 0.65 0.000% * 0.0569% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.95 +/- 0.92 0.001% * 0.0260% (0.08 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.08 +/- 0.91 0.001% * 0.0082% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.37 +/- 0.98 0.000% * 0.2544% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.75 +/- 0.70 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.59 +/- 0.78 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.50 +/- 0.36 0.000% * 0.0697% (0.22 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.37 +/- 0.68 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.52 +/- 0.76 0.000% * 0.0421% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 22.03 +/- 0.88 0.000% * 0.0465% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.95 +/- 1.41 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.00 +/- 0.87 0.000% * 0.0090% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 21.06 +/- 0.66 0.000% * 0.0155% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.85 +/- 1.60 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.35 +/- 0.75 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.63 +/- 1.26 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.48 +/- 0.57 0.000% * 0.0053% (0.02 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.71 +/- 0.98 0.000% * 0.0174% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.31 +/- 0.88 0.000% * 0.0239% (0.08 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.948, support = 5.43, residual support = 207.4: * O T HG3 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.12 55.825% * 90.2188% (1.00 5.42 209.31) = 94.350% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.50 +/- 0.16 43.686% * 6.9027% (0.07 5.54 175.45) = 5.649% kept QG2 THR 39 - QD LYS+ 38 7.16 +/- 0.51 0.096% * 0.2986% (0.90 0.02 15.29) = 0.001% QB ALA 34 - QD LYS+ 38 7.29 +/- 0.34 0.076% * 0.2666% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 6.74 +/- 0.68 0.130% * 0.1250% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.91 +/- 0.38 0.101% * 0.0691% (0.21 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.82 +/- 1.44 0.006% * 0.1028% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.23 +/- 0.79 0.013% * 0.0413% (0.12 0.02 7.23) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.30 +/- 0.51 0.017% * 0.0237% (0.07 0.02 2.28) = 0.000% QB ALA 91 - HD2 LYS+ 111 10.91 +/- 1.56 0.013% * 0.0225% (0.07 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.01 +/- 0.88 0.004% * 0.0655% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.76 +/- 0.64 0.004% * 0.0545% (0.16 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 12.21 +/- 0.82 0.003% * 0.0575% (0.17 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.30 +/- 0.29 0.003% * 0.0585% (0.18 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 11.28 +/- 0.75 0.005% * 0.0327% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.98 +/- 0.81 0.004% * 0.0344% (0.10 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.69 +/- 0.56 0.002% * 0.0655% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.37 +/- 1.00 0.000% * 0.1885% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 13.00 +/- 1.39 0.003% * 0.0225% (0.07 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.41 +/- 0.57 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.57 +/- 1.69 0.002% * 0.0207% (0.06 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.89 +/- 0.36 0.000% * 0.3150% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.13 +/- 1.09 0.000% * 0.1493% (0.45 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.57 +/- 0.96 0.002% * 0.0188% (0.06 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.63 +/- 0.83 0.000% * 0.2986% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.77 +/- 0.65 0.000% * 0.1136% (0.34 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 20.56 +/- 1.35 0.000% * 0.0545% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.37 +/- 0.98 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.13 +/- 1.07 0.000% * 0.0228% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.89 +/- 1.07 0.000% * 0.0273% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 21.74 +/- 0.81 0.000% * 0.0608% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.00 +/- 0.60 0.000% * 0.0730% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.89 +/- 0.70 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.34 +/- 0.67 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.69 +/- 0.96 0.000% * 0.0085% (0.03 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 25.08 +/- 0.79 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.78 +/- 0.84 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.02 +/- 0.94 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 31.65 +/- 1.30 0.000% * 0.0251% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.66 +/- 0.87 0.000% * 0.0077% (0.02 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.8: * O T HB THR 39 - HA THR 39 3.00 +/- 0.15 94.056% * 95.5780% (1.00 3.00 34.80) = 99.960% kept HB3 SER 37 - HA THR 39 4.88 +/- 0.37 5.819% * 0.6149% (0.97 0.02 2.56) = 0.040% QB SER 13 - HA THR 39 14.85 +/- 2.55 0.016% * 0.6358% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.20 +/- 0.42 0.037% * 0.1589% (0.25 0.02 0.02) = 0.000% T HB THR 39 - HA ILE 103 12.24 +/- 0.45 0.022% * 0.2105% (0.33 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 12.75 +/- 0.12 0.017% * 0.1362% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 13.73 +/- 0.40 0.011% * 0.2032% (0.32 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 13.96 +/- 0.66 0.010% * 0.2032% (0.32 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.44 +/- 0.28 0.003% * 0.4122% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 22.52 +/- 0.37 0.001% * 0.6149% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.17 +/- 0.37 0.006% * 0.0525% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 18.68 +/- 0.50 0.002% * 0.1758% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 24.26 +/- 0.66 0.000% * 0.5322% (0.84 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.06 +/- 1.99 0.001% * 0.2100% (0.33 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.09 +/- 0.34 0.000% * 0.0650% (0.10 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 29.57 +/- 0.41 0.000% * 0.1967% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 34.8: * O T QG2 THR 39 - HA THR 39 2.37 +/- 0.30 93.225% * 94.3820% (0.87 3.00 34.80) = 99.975% kept HG3 LYS+ 99 - HA THR 39 4.34 +/- 0.91 4.848% * 0.2474% (0.34 0.02 0.02) = 0.014% QB ALA 34 - HA THR 39 5.03 +/- 0.34 1.284% * 0.6059% (0.84 0.02 5.56) = 0.009% HG3 LYS+ 38 - HA THR 39 6.66 +/- 0.19 0.236% * 0.7238% (1.00 0.02 15.29) = 0.002% HG LEU 71 - HA THR 39 7.63 +/- 1.32 0.226% * 0.2017% (0.28 0.02 0.02) = 0.001% QB ALA 34 - HA ILE 103 8.58 +/- 0.25 0.052% * 0.2002% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 7.92 +/- 0.30 0.094% * 0.0817% (0.11 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 10.60 +/- 0.35 0.018% * 0.2079% (0.29 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.78 +/- 0.92 0.003% * 0.3816% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.60 +/- 1.09 0.004% * 0.2391% (0.33 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.66 +/- 0.25 0.002% * 0.2313% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.31 +/- 0.36 0.001% * 0.7000% (0.97 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.91 +/- 1.11 0.001% * 0.2079% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.07 +/- 0.34 0.003% * 0.0666% (0.09 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 18.77 +/- 1.18 0.001% * 0.3531% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 18.46 +/- 0.87 0.001% * 0.2239% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 22.97 +/- 0.85 0.000% * 0.6292% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 18.37 +/- 0.77 0.001% * 0.1261% (0.17 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 18.35 +/- 0.70 0.001% * 0.1167% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.17 +/- 0.66 0.001% * 0.0740% (0.10 0.02 0.02) = 0.000% Distance limit 3.38 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 = 34.8: * O T HA THR 39 - HB THR 39 3.00 +/- 0.15 99.965% * 96.3467% (1.00 3.00 34.80) = 100.000% kept T HA ILE 103 - HB THR 39 12.24 +/- 0.45 0.024% * 0.4664% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.67 +/- 0.45 0.005% * 0.3379% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 18.28 +/- 2.53 0.003% * 0.3126% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 20.18 +/- 0.49 0.001% * 0.4909% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 23.75 +/- 0.61 0.000% * 0.6366% (0.99 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 23.42 +/- 0.58 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 24.21 +/- 0.59 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.37 +/- 0.47 0.000% * 0.6296% (0.98 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.865, support = 2.82, residual support = 32.7: * O T QG2 THR 39 - HB THR 39 2.15 +/- 0.01 87.035% * 59.5980% (0.87 2.89 34.80) = 92.778% kept T QB ALA 34 - HB THR 39 3.35 +/- 0.64 10.580% * 38.1339% (0.84 1.92 5.56) = 7.216% kept HG LEU 71 - HB THR 39 5.03 +/- 1.34 2.093% * 0.1322% (0.28 0.02 0.02) = 0.005% T HG3 LYS+ 99 - HB THR 39 6.27 +/- 1.12 0.237% * 0.1622% (0.34 0.02 0.02) = 0.001% HG3 LYS+ 38 - HB THR 39 7.57 +/- 0.36 0.048% * 0.4743% (1.00 0.02 15.29) = 0.000% HG13 ILE 19 - HB THR 39 11.25 +/- 1.03 0.005% * 0.2501% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.76 +/- 0.49 0.000% * 0.4588% (0.97 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 16.59 +/- 1.33 0.000% * 0.2314% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.68 +/- 0.91 0.000% * 0.1467% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.33 +/- 0.74 0.000% * 0.4124% (0.87 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 34.8: * O T HA THR 39 - QG2 THR 39 2.37 +/- 0.30 97.898% * 92.2518% (0.87 3.00 34.80) = 99.995% kept HB THR 77 - QB ALA 91 5.39 +/- 1.04 1.565% * 0.1761% (0.25 0.02 0.02) = 0.003% HA GLU- 79 - QG2 THR 23 7.24 +/- 0.96 0.239% * 0.3421% (0.48 0.02 0.02) = 0.001% HA SER 85 - QB ALA 91 7.44 +/- 0.79 0.191% * 0.1761% (0.25 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 10.60 +/- 0.35 0.019% * 0.4466% (0.63 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 10.02 +/- 0.75 0.022% * 0.2847% (0.40 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 11.40 +/- 1.21 0.012% * 0.2879% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.33 +/- 0.77 0.021% * 0.1528% (0.22 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.93 +/- 0.32 0.006% * 0.3236% (0.46 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.68 +/- 0.91 0.006% * 0.2219% (0.31 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.77 +/- 0.75 0.006% * 0.2093% (0.30 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 14.83 +/- 1.88 0.003% * 0.2994% (0.42 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 13.97 +/- 0.51 0.003% * 0.2093% (0.30 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 16.20 +/- 0.42 0.001% * 0.4700% (0.66 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 13.92 +/- 0.60 0.003% * 0.1816% (0.26 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.91 +/- 1.11 0.002% * 0.2109% (0.30 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 16.99 +/- 0.55 0.001% * 0.2637% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 20.48 +/- 0.66 0.000% * 0.6096% (0.86 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 18.77 +/- 1.18 0.001% * 0.3451% (0.49 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 20.27 +/- 0.58 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 18.35 +/- 0.70 0.001% * 0.2506% (0.35 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 19.59 +/- 0.83 0.000% * 0.3383% (0.48 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.52 +/- 0.44 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 25.05 +/- 0.39 0.000% * 0.6028% (0.85 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 22.97 +/- 0.85 0.000% * 0.2904% (0.41 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 22.12 +/- 2.99 0.000% * 0.1680% (0.24 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 33.17 +/- 1.64 0.000% * 0.1414% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.89, residual support = 34.8: * O T HB THR 39 - QG2 THR 39 2.15 +/- 0.01 90.392% * 92.8463% (0.87 2.89 34.80) = 99.934% kept HB3 SER 37 - QG2 THR 39 3.94 +/- 0.74 8.374% * 0.6200% (0.84 0.02 2.56) = 0.062% HA ILE 89 - QB ALA 91 4.87 +/- 0.84 1.104% * 0.2928% (0.40 0.02 7.83) = 0.004% QB SER 13 - QG2 THR 39 10.53 +/- 1.93 0.021% * 0.6410% (0.87 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 23 8.89 +/- 0.93 0.022% * 0.3011% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 8.24 +/- 0.85 0.032% * 0.1602% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.15 +/- 0.67 0.037% * 0.0936% (0.13 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.11 +/- 1.18 0.011% * 0.0899% (0.12 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.96 +/- 0.68 0.002% * 0.2534% (0.34 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.40 +/- 0.32 0.001% * 0.4156% (0.56 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.33 +/- 0.31 0.001% * 0.3479% (0.47 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 14.83 +/- 1.49 0.001% * 0.1963% (0.26 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 16.69 +/- 1.69 0.001% * 0.3597% (0.49 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 16.59 +/- 1.33 0.001% * 0.3605% (0.49 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 16.59 +/- 1.17 0.000% * 0.3479% (0.47 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 18.57 +/- 0.52 0.000% * 0.6200% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 19.87 +/- 0.88 0.000% * 0.5366% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 18.45 +/- 0.79 0.000% * 0.1113% (0.15 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.33 +/- 0.74 0.000% * 0.3034% (0.41 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.41 +/- 0.53 0.000% * 0.2332% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 23.93 +/- 0.90 0.000% * 0.2928% (0.40 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 25.69 +/- 1.40 0.000% * 0.3027% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.57 +/- 0.44 0.000% * 0.1983% (0.27 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.61 +/- 0.39 0.000% * 0.0756% (0.10 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 107.5: * O T HB2 LEU 40 - HA LEU 40 2.82 +/- 0.23 94.485% * 97.4394% (1.00 5.38 107.54) = 99.992% kept HB3 GLU- 14 - HA GLU- 15 4.91 +/- 0.73 5.083% * 0.1425% (0.39 0.02 1.01) = 0.008% HB VAL 18 - HA GLU- 15 8.87 +/- 0.18 0.108% * 0.0998% (0.28 0.02 0.02) = 0.000% T HB2 LEU 40 - HA ASN 35 9.94 +/- 0.28 0.053% * 0.1357% (0.37 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 8.86 +/- 0.64 0.127% * 0.0558% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.58 +/- 0.22 0.022% * 0.2898% (0.80 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 12.19 +/- 1.05 0.020% * 0.2927% (0.81 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.98 +/- 0.64 0.058% * 0.0452% (0.12 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 13.40 +/- 1.73 0.018% * 0.0903% (0.25 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.34 +/- 1.24 0.007% * 0.1235% (0.34 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.03 +/- 0.31 0.005% * 0.1087% (0.30 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 16.68 +/- 1.18 0.003% * 0.1762% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.51 +/- 0.50 0.001% * 0.2344% (0.65 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 17.35 +/- 1.60 0.002% * 0.0660% (0.18 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.53 +/- 0.61 0.004% * 0.0209% (0.06 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 18.54 +/- 1.11 0.001% * 0.0463% (0.13 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 23.06 +/- 2.64 0.000% * 0.1117% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 26.12 +/- 0.23 0.000% * 0.1775% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 27.23 +/- 0.32 0.000% * 0.2195% (0.61 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 23.49 +/- 2.88 0.000% * 0.0419% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 32.42 +/- 0.39 0.000% * 0.0823% (0.23 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.48, 4.40, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.934, support = 5.38, residual support = 107.5: * O T HB3 LEU 40 - HA LEU 40 2.55 +/- 0.34 75.755% * 70.8184% (1.00 5.38 107.54) = 89.384% kept O T HG LEU 40 - HA LEU 40 3.19 +/- 0.18 24.037% * 26.5075% (0.38 5.37 107.54) = 10.616% kept HG LEU 67 - HA LEU 40 9.10 +/- 1.04 0.052% * 0.1280% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ASN 35 9.80 +/- 0.41 0.024% * 0.0986% (0.37 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 12.75 +/- 1.27 0.008% * 0.2127% (0.81 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.03 +/- 0.37 0.023% * 0.0591% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 11.87 +/- 1.26 0.012% * 0.1035% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.33 +/- 0.51 0.011% * 0.1119% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.57 +/- 1.11 0.020% * 0.0474% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 11.39 +/- 1.41 0.015% * 0.0461% (0.18 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.42 +/- 0.31 0.017% * 0.0370% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 14.81 +/- 0.34 0.002% * 0.2428% (0.92 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 12.83 +/- 1.26 0.005% * 0.0798% (0.30 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.50 +/- 0.32 0.004% * 0.0731% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.18 +/- 0.34 0.002% * 0.1384% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.36 +/- 0.31 0.006% * 0.0274% (0.10 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.46 +/- 1.14 0.001% * 0.2428% (0.92 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.61 +/- 0.59 0.001% * 0.0987% (0.38 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 19.95 +/- 0.56 0.000% * 0.1964% (0.75 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.13 +/- 1.03 0.001% * 0.0480% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.55 +/- 0.50 0.001% * 0.0586% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 22.27 +/- 1.10 0.000% * 0.1964% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.20 +/- 0.37 0.001% * 0.0519% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 20.98 +/- 0.34 0.000% * 0.0910% (0.35 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.83 +/- 0.84 0.000% * 0.0798% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 20.47 +/- 1.90 0.000% * 0.0373% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 18.39 +/- 1.40 0.001% * 0.0173% (0.07 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.19 +/- 1.12 0.000% * 0.0910% (0.35 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.10 +/- 0.63 0.000% * 0.0370% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 22.30 +/- 0.78 0.000% * 0.0220% (0.08 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 107.5: * O T HA LEU 40 - HB2 LEU 40 2.82 +/- 0.23 97.444% * 97.7391% (1.00 5.38 107.54) = 99.998% kept HA LYS+ 99 - HB2 LEU 40 5.59 +/- 0.37 1.883% * 0.0905% (0.25 0.02 14.66) = 0.002% T HA ASN 35 - HB2 LEU 40 9.94 +/- 0.28 0.055% * 0.1362% (0.38 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 12.19 +/- 1.05 0.021% * 0.3434% (0.95 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.45 +/- 0.08 0.041% * 0.1362% (0.38 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 8.86 +/- 0.64 0.133% * 0.0335% (0.09 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 8.02 +/- 0.74 0.237% * 0.0126% (0.03 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.98 +/- 0.64 0.060% * 0.0317% (0.09 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 12.85 +/- 0.64 0.014% * 0.1362% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 13.72 +/- 0.67 0.008% * 0.1910% (0.53 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 17.64 +/- 1.70 0.002% * 0.3434% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 10.57 +/- 0.61 0.039% * 0.0176% (0.05 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 17.77 +/- 0.67 0.002% * 0.3504% (0.97 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.32 +/- 0.66 0.015% * 0.0323% (0.09 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 11.67 +/- 0.60 0.024% * 0.0083% (0.02 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 19.30 +/- 0.61 0.001% * 0.1492% (0.41 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.00 +/- 0.48 0.001% * 0.1628% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.83 +/- 0.88 0.004% * 0.0317% (0.09 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 14.86 +/- 0.94 0.006% * 0.0126% (0.03 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 15.39 +/- 0.63 0.004% * 0.0138% (0.04 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.53 +/- 0.61 0.004% * 0.0126% (0.03 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.89 +/- 0.55 0.002% * 0.0150% (0.04 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.94, 1.94, 42.31 ppm): 2 diagonal assignments: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept HB2 LEU 67 - HB2 LEU 67 (0.01) kept Peak 397 (1.48, 1.94, 42.31 ppm): 20 chemical-shift based assignments, quality = 0.959, support = 4.03, residual support = 107.0: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 81.208% * 65.4093% (1.00 4.00 107.54) = 93.667% kept O HG LEU 40 - HB2 LEU 40 2.47 +/- 0.16 11.273% * 29.3623% (0.38 4.78 107.54) = 5.837% kept O HG LEU 67 - HB2 LEU 67 2.69 +/- 0.26 7.390% * 3.8049% (0.04 5.19 60.75) = 0.496% HG LEU 67 - HB2 LEU 40 6.60 +/- 1.22 0.052% * 0.1592% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 67 7.03 +/- 1.01 0.027% * 0.0301% (0.09 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 6.79 +/- 0.81 0.032% * 0.0113% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 10.36 +/- 1.61 0.003% * 0.0573% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 13.41 +/- 0.32 0.000% * 0.3019% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.24 +/- 0.74 0.009% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.16 +/- 0.68 0.000% * 0.1721% (0.53 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.42 +/- 1.19 0.000% * 0.3019% (0.92 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.78 +/- 0.44 0.001% * 0.0278% (0.09 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.39 +/- 0.42 0.000% * 0.0909% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.51 +/- 0.73 0.000% * 0.0728% (0.22 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 15.81 +/- 0.69 0.000% * 0.1227% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 11.12 +/- 1.51 0.002% * 0.0053% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.71 +/- 0.76 0.001% * 0.0159% (0.05 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.37 +/- 1.04 0.000% * 0.0278% (0.09 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.22 +/- 0.90 0.000% * 0.0113% (0.03 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.73 +/- 0.39 0.000% * 0.0084% (0.03 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 107.5: * O T HA LEU 40 - HB3 LEU 40 2.55 +/- 0.34 97.398% * 97.6801% (1.00 5.38 107.54) = 99.998% kept HA LYS+ 99 - HB3 LEU 40 5.13 +/- 0.88 1.797% * 0.0905% (0.25 0.02 14.66) = 0.002% HA ILE 56 - HB3 LEU 115 6.10 +/- 0.22 0.648% * 0.0175% (0.05 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 12.75 +/- 1.27 0.015% * 0.3432% (0.95 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 40 9.80 +/- 0.41 0.035% * 0.1362% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.78 +/- 0.12 0.022% * 0.1362% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 9.73 +/- 0.41 0.041% * 0.0411% (0.11 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.34 +/- 1.12 0.010% * 0.1362% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 13.90 +/- 0.81 0.006% * 0.1909% (0.53 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.29 +/- 1.69 0.001% * 0.3432% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.95 +/- 0.86 0.001% * 0.3501% (0.97 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.84 +/- 0.45 0.013% * 0.0191% (0.05 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.79 +/- 0.41 0.005% * 0.0224% (0.06 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 19.23 +/- 0.61 0.001% * 0.1492% (0.41 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.85 +/- 0.53 0.001% * 0.1627% (0.45 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.61 +/- 0.59 0.002% * 0.0426% (0.12 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 16.55 +/- 0.76 0.002% * 0.0160% (0.04 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.83 +/- 0.84 0.000% * 0.0403% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 18.15 +/- 0.57 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.10 +/- 0.63 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 27.35 +/- 1.09 0.000% * 0.0403% (0.11 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.61 +/- 0.63 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 107.5: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.961% * 98.4582% (1.00 4.00 107.54) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.03 +/- 1.01 0.034% * 0.0760% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.31 +/- 0.22 0.001% * 0.3942% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.80 +/- 1.48 0.001% * 0.1679% (0.34 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.17 +/- 0.58 0.002% * 0.0462% (0.09 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 16.63 +/- 1.46 0.000% * 0.2396% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 13.39 +/- 0.28 0.001% * 0.0350% (0.07 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 15.81 +/- 0.69 0.000% * 0.0578% (0.12 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.23 +/- 1.01 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.22 +/- 0.90 0.001% * 0.0089% (0.02 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 22.72 +/- 2.82 0.000% * 0.1519% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 26.54 +/- 0.60 0.000% * 0.2986% (0.61 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 25.27 +/- 1.27 0.000% * 0.0281% (0.06 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 32.51 +/- 2.31 0.000% * 0.0178% (0.04 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 70.8: * O T HB VAL 41 - HA VAL 41 2.73 +/- 0.38 99.632% * 95.5774% (0.69 4.00 70.77) = 99.999% kept HG12 ILE 103 - HA VAL 41 9.49 +/- 0.53 0.069% * 0.5811% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA VAL 41 8.23 +/- 0.44 0.164% * 0.2147% (0.31 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 9.87 +/- 0.23 0.058% * 0.2860% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.58 +/- 0.18 0.022% * 0.3386% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 11.90 +/- 0.39 0.018% * 0.3386% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 13.36 +/- 0.46 0.009% * 0.3660% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.59 +/- 0.53 0.023% * 0.1218% (0.18 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 18.73 +/- 0.72 0.001% * 0.6896% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.52 +/- 0.28 0.000% * 0.6896% (0.99 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.48 +/- 0.40 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 18.42 +/- 0.32 0.001% * 0.1377% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.34 +/- 0.96 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 24.94 +/- 0.35 0.000% * 0.3119% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 70.7: * O T QG1 VAL 41 - HA VAL 41 2.64 +/- 0.23 85.478% * 97.9329% (1.00 3.92 70.77) = 99.953% kept QD2 LEU 73 - HA VAL 41 3.90 +/- 0.42 11.188% * 0.2238% (0.45 0.02 0.02) = 0.030% QG1 VAL 43 - HA VAL 41 4.92 +/- 0.89 2.785% * 0.4722% (0.95 0.02 2.90) = 0.016% HG LEU 31 - HA VAL 41 8.36 +/- 0.95 0.172% * 0.3028% (0.61 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 8.89 +/- 0.63 0.073% * 0.3815% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 7.95 +/- 0.87 0.162% * 0.1541% (0.31 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 7.97 +/- 0.62 0.135% * 0.0988% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.51 +/- 0.66 0.005% * 0.3229% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 15.38 +/- 0.28 0.002% * 0.1111% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 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 = 3.96, residual support = 70.8: * O T QG2 VAL 41 - HA VAL 41 2.51 +/- 0.29 98.012% * 98.7544% (1.00 3.96 70.77) = 99.990% kept QD2 LEU 98 - HA VAL 41 4.98 +/- 0.32 1.903% * 0.4716% (0.95 0.02 31.00) = 0.009% QD2 LEU 63 - HA VAL 41 8.98 +/- 0.90 0.075% * 0.3024% (0.61 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 11.78 +/- 1.33 0.011% * 0.4716% (0.95 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 70.8: * O T HA VAL 41 - HB VAL 41 2.73 +/- 0.38 99.982% * 99.3013% (0.69 4.00 70.77) = 100.000% kept HA PHE 45 - HB VAL 41 12.79 +/- 0.19 0.012% * 0.3011% (0.42 0.02 0.02) = 0.000% HA HIS 122 - HB VAL 41 14.72 +/- 0.74 0.006% * 0.3976% (0.55 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 3.63, residual support = 70.8: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 96.105% * 97.7706% (0.69 3.63 70.77) = 99.985% kept QG1 VAL 43 - HB VAL 41 4.54 +/- 0.97 1.582% * 0.5093% (0.65 0.02 2.90) = 0.009% QD2 LEU 73 - HB VAL 41 4.85 +/- 1.11 1.914% * 0.2414% (0.31 0.02 0.02) = 0.005% HG LEU 31 - HB VAL 41 7.01 +/- 1.02 0.248% * 0.3265% (0.42 0.02 0.02) = 0.001% T QD2 LEU 104 - HB VAL 41 7.22 +/- 1.28 0.119% * 0.1065% (0.14 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 9.32 +/- 1.37 0.024% * 0.1662% (0.21 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 10.51 +/- 0.79 0.008% * 0.4114% (0.52 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 13.95 +/- 0.61 0.001% * 0.3483% (0.44 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 16.00 +/- 0.43 0.001% * 0.1199% (0.15 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.685, support = 3.82, residual support = 68.3: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.01 85.058% * 72.4778% (0.69 3.96 70.77) = 93.872% kept QD2 LEU 98 - HB VAL 41 3.22 +/- 0.79 14.931% * 26.9544% (0.65 1.56 31.00) = 6.128% kept QD2 LEU 63 - HB VAL 41 10.35 +/- 0.93 0.007% * 0.2218% (0.42 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 11.33 +/- 1.17 0.004% * 0.3460% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 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 = 3.96, residual support = 70.8: * O T HA VAL 41 - QG2 VAL 41 2.51 +/- 0.29 99.950% * 99.2946% (1.00 3.96 70.77) = 100.000% kept HA PHE 45 - QG2 VAL 41 9.53 +/- 0.23 0.044% * 0.3040% (0.61 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 13.12 +/- 0.44 0.006% * 0.4014% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.96, residual support = 70.8: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.01 99.653% * 95.5385% (0.69 3.96 70.77) = 99.999% kept HG12 ILE 103 - QG2 VAL 41 6.57 +/- 0.75 0.151% * 0.5862% (0.84 0.02 0.02) = 0.001% QB LYS+ 33 - QG2 VAL 41 6.53 +/- 0.38 0.123% * 0.2166% (0.31 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.64 +/- 0.43 0.023% * 0.3416% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 8.69 +/- 0.34 0.022% * 0.2885% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 8.96 +/- 0.56 0.019% * 0.1229% (0.18 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 11.83 +/- 0.27 0.003% * 0.3416% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 13.57 +/- 0.30 0.001% * 0.3692% (0.53 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 17.45 +/- 0.57 0.000% * 0.6956% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 13.43 +/- 0.22 0.002% * 0.1389% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.30 +/- 0.22 0.000% * 0.6956% (0.99 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.00 +/- 0.30 0.001% * 0.1750% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 15.16 +/- 0.72 0.001% * 0.1750% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 20.83 +/- 0.31 0.000% * 0.3146% (0.45 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 3.41, residual support = 61.4: * O T QG1 VAL 41 - QG2 VAL 41 2.07 +/- 0.03 60.886% * 66.1828% (1.00 3.65 70.77) = 86.167% kept QG1 VAL 43 - QG2 VAL 41 2.77 +/- 0.84 19.707% * 32.6587% (0.95 1.90 2.90) = 13.762% kept QD2 LEU 73 - QG2 VAL 41 2.97 +/- 0.73 16.215% * 0.1626% (0.45 0.02 0.02) = 0.056% HG LEU 31 - QG2 VAL 41 4.62 +/- 0.79 3.078% * 0.2199% (0.61 0.02 0.02) = 0.014% T QG2 VAL 18 - QG2 VAL 41 8.23 +/- 0.57 0.018% * 0.2771% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 7.11 +/- 0.61 0.042% * 0.1119% (0.31 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 6.99 +/- 0.53 0.049% * 0.0718% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.67 +/- 0.55 0.003% * 0.2346% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 13.06 +/- 0.30 0.001% * 0.0807% (0.22 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.19, residual support = 87.7: * O T HB VAL 42 - HA VAL 42 2.91 +/- 0.19 97.456% * 95.0009% (0.87 4.19 87.67) = 99.991% kept QB LEU 98 - HA VAL 42 5.83 +/- 0.23 1.678% * 0.3992% (0.76 0.02 0.48) = 0.007% HB3 LEU 73 - HA VAL 42 8.20 +/- 0.25 0.210% * 0.4183% (0.80 0.02 2.54) = 0.001% HG3 LYS+ 106 - HA VAL 42 8.86 +/- 0.68 0.143% * 0.2957% (0.57 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA PHE 55 7.41 +/- 0.37 0.375% * 0.0844% (0.16 0.02 0.24) = 0.000% HD3 LYS+ 121 - HA VAL 42 10.94 +/- 1.12 0.046% * 0.2342% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.10 +/- 0.20 0.034% * 0.2543% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 13.00 +/- 0.29 0.013% * 0.4822% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.96 +/- 0.95 0.016% * 0.3992% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.51 +/- 0.61 0.007% * 0.4531% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 13.84 +/- 1.14 0.010% * 0.1612% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 19.09 +/- 1.26 0.002% * 0.5041% (0.97 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 17.99 +/- 0.30 0.002% * 0.3588% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 17.26 +/- 0.80 0.003% * 0.1066% (0.20 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 18.37 +/- 0.39 0.002% * 0.1066% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 17.34 +/- 0.41 0.002% * 0.0598% (0.11 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 21.08 +/- 0.19 0.001% * 0.0984% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 20.64 +/- 0.50 0.001% * 0.0696% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.80 +/- 0.27 0.001% * 0.0940% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 20.63 +/- 0.89 0.001% * 0.0551% (0.11 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 28.13 +/- 1.05 0.000% * 0.1186% (0.23 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 23.19 +/- 0.71 0.000% * 0.0379% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.33 +/- 1.28 0.000% * 0.0940% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 29.98 +/- 0.38 0.000% * 0.1135% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 87.7: * O T QG1 VAL 42 - HA VAL 42 2.40 +/- 0.17 99.353% * 98.6947% (0.97 4.00 87.67) = 99.999% kept HG2 LYS+ 112 - HA PHE 55 5.95 +/- 0.72 0.519% * 0.0827% (0.16 0.02 0.24) = 0.000% T QB ALA 64 - HA VAL 42 7.62 +/- 0.35 0.106% * 0.1012% (0.20 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 10.70 +/- 0.17 0.013% * 0.1201% (0.23 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.68 +/- 0.12 0.002% * 0.5102% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 16.19 +/- 0.69 0.001% * 0.3512% (0.69 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.55 +/- 0.27 0.003% * 0.1161% (0.23 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 14.02 +/- 0.26 0.003% * 0.0238% (0.05 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 87.7: * O T QG2 VAL 42 - HA VAL 42 2.47 +/- 0.42 99.753% * 99.3871% (0.80 4.00 87.67) = 99.999% kept QG2 VAL 75 - HA VAL 42 7.28 +/- 0.37 0.242% * 0.4015% (0.65 0.02 0.02) = 0.001% T QG2 VAL 42 - HA PHE 55 15.34 +/- 0.57 0.003% * 0.1170% (0.19 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 16.13 +/- 0.37 0.002% * 0.0945% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.19, residual support = 87.7: * O T HA VAL 42 - HB VAL 42 2.91 +/- 0.19 98.989% * 97.3296% (0.87 4.19 87.67) = 99.998% kept T HA PHE 55 - HB2 LYS+ 112 7.41 +/- 0.37 0.381% * 0.1855% (0.35 0.02 0.24) = 0.001% HA ALA 110 - HB2 LYS+ 112 7.10 +/- 0.27 0.489% * 0.0911% (0.17 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 9.49 +/- 0.61 0.102% * 0.2816% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.75 +/- 0.39 0.010% * 0.2442% (0.46 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.45 +/- 0.41 0.007% * 0.2816% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.76 +/- 0.41 0.006% * 0.1724% (0.32 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.17 +/- 0.43 0.008% * 0.1291% (0.24 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 17.99 +/- 0.30 0.002% * 0.3276% (0.61 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 18.37 +/- 0.39 0.002% * 0.2628% (0.49 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 17.49 +/- 0.80 0.002% * 0.1742% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 19.35 +/- 0.83 0.001% * 0.1230% (0.23 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.90 +/- 0.55 0.001% * 0.1987% (0.37 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.20 +/- 0.37 0.000% * 0.1987% (0.37 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 418 (1.39, 1.39, 32.90 ppm): 2 diagonal assignments: * HB VAL 42 - HB VAL 42 (0.75) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.42) kept Peak 419 (0.37, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.778, support = 4.55, residual support = 108.2: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 82.805% * 54.8186% (0.84 4.19 87.67) = 85.911% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.77 +/- 0.12 16.820% * 44.2582% (0.42 6.74 233.69) = 14.089% kept QB ALA 64 - HB VAL 42 5.39 +/- 0.56 0.372% * 0.0536% (0.17 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.22 +/- 0.24 0.001% * 0.1845% (0.59 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.91 +/- 0.45 0.001% * 0.1908% (0.61 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.29 +/- 0.32 0.001% * 0.2703% (0.87 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.19 +/- 0.62 0.000% * 0.1861% (0.60 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.46 +/- 0.47 0.001% * 0.0378% (0.12 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 4.12, residual support = 87.7: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.965% * 98.9993% (0.69 4.12 87.67) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.16 +/- 0.52 0.034% * 0.3880% (0.56 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.74 +/- 0.24 0.001% * 0.3389% (0.49 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 17.48 +/- 0.40 0.000% * 0.2738% (0.40 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.19, residual support = 87.7: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.02 99.745% * 92.4378% (0.84 4.19 87.67) = 99.999% kept QB LEU 98 - QG1 VAL 42 6.98 +/- 0.22 0.079% * 0.3884% (0.74 0.02 0.48) = 0.000% HB3 LEU 73 - QG1 VAL 42 7.34 +/- 0.36 0.060% * 0.4070% (0.77 0.02 2.54) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.37 +/- 0.59 0.030% * 0.2878% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.53 +/- 0.49 0.025% * 0.2474% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 8.80 +/- 0.90 0.023% * 0.2279% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.03 +/- 0.58 0.009% * 0.4409% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.33 +/- 0.41 0.008% * 0.2137% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 12.34 +/- 0.39 0.003% * 0.4692% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.80 +/- 0.86 0.002% * 0.3884% (0.74 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 11.10 +/- 0.36 0.005% * 0.1355% (0.26 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.22 +/- 0.24 0.002% * 0.3491% (0.66 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.64 +/- 0.22 0.001% * 0.3515% (0.67 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.46 +/- 0.92 0.003% * 0.1569% (0.30 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 13.91 +/- 0.45 0.001% * 0.3015% (0.57 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.86 +/- 0.89 0.001% * 0.4905% (0.93 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.29 +/- 0.32 0.001% * 0.3807% (0.72 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.93 +/- 0.23 0.001% * 0.3355% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 16.38 +/- 0.81 0.000% * 0.2485% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 18.37 +/- 0.89 0.000% * 0.3807% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 22.06 +/- 0.61 0.000% * 0.4052% (0.77 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.90 +/- 0.98 0.000% * 0.4236% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 20.54 +/- 0.84 0.000% * 0.1968% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 22.80 +/- 0.91 0.000% * 0.3355% (0.64 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 87.7: * O T QG2 VAL 42 - QG1 VAL 42 2.04 +/- 0.05 99.875% * 98.8293% (0.77 4.00 87.67) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.48 +/- 0.46 0.106% * 0.3992% (0.62 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.68 +/- 0.10 0.017% * 0.3448% (0.54 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.13 +/- 0.65 0.002% * 0.4267% (0.67 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 87.7: * O T HA VAL 42 - QG2 VAL 42 2.47 +/- 0.42 99.721% * 98.5422% (0.80 4.00 87.67) = 99.999% kept HA GLN 17 - QG2 VAL 42 8.64 +/- 0.97 0.225% * 0.2988% (0.49 0.02 0.02) = 0.001% HA THR 46 - QG2 VAL 42 11.93 +/- 0.82 0.021% * 0.2592% (0.42 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.14 +/- 0.31 0.010% * 0.2988% (0.49 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.67 +/- 0.43 0.015% * 0.1370% (0.22 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 15.34 +/- 0.57 0.003% * 0.2790% (0.45 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 14.84 +/- 0.85 0.005% * 0.1849% (0.30 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.39, 0.15, 20.83 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 4.12, residual support = 87.7: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.633% * 95.9326% (0.69 4.12 87.67) = 99.999% kept QB LEU 98 - QG2 VAL 42 6.29 +/- 0.64 0.178% * 0.4100% (0.61 0.02 0.48) = 0.001% HB3 LEU 73 - QG2 VAL 42 7.65 +/- 1.03 0.077% * 0.4296% (0.64 0.02 2.54) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 8.36 +/- 1.53 0.047% * 0.2405% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.69 +/- 0.93 0.026% * 0.3037% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.18 +/- 0.73 0.009% * 0.4654% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 9.72 +/- 1.19 0.017% * 0.2611% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.96 +/- 0.55 0.006% * 0.4952% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.82 +/- 1.43 0.004% * 0.4100% (0.61 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 14.95 +/- 0.90 0.001% * 0.5177% (0.77 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.74 +/- 0.24 0.001% * 0.3685% (0.55 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.43 +/- 1.31 0.002% * 0.1656% (0.25 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 87.7: * O T QG1 VAL 42 - QG2 VAL 42 2.04 +/- 0.05 99.112% * 99.0341% (0.77 4.00 87.67) = 99.999% kept QB ALA 64 - QG2 VAL 42 4.97 +/- 0.74 0.885% * 0.1015% (0.16 0.02 0.02) = 0.001% T QB ALA 47 - QG2 VAL 42 13.13 +/- 0.65 0.001% * 0.5120% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.23 +/- 0.60 0.001% * 0.3524% (0.55 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.1: * O T HB VAL 43 - HA VAL 43 2.90 +/- 0.17 99.958% * 98.4444% (0.97 3.30 60.07) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.01 +/- 0.63 0.021% * 0.6172% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 12.76 +/- 0.55 0.014% * 0.3254% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 14.68 +/- 0.60 0.007% * 0.6131% (0.99 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 4.14, residual support = 54.4: * O T QG1 VAL 43 - HA VAL 43 2.73 +/- 0.20 60.375% * 82.3369% (0.90 4.48 60.07) = 88.811% kept QD2 LEU 73 - HA VAL 43 3.65 +/- 1.41 38.689% * 16.1815% (0.53 1.50 9.63) = 11.185% kept QG2 VAL 18 - HA VAL 43 6.74 +/- 0.78 0.451% * 0.2817% (0.69 0.02 0.02) = 0.002% QG1 VAL 41 - HA VAL 43 7.22 +/- 0.24 0.205% * 0.4065% (0.99 0.02 2.90) = 0.001% QG2 THR 46 - HA VAL 43 8.25 +/- 0.64 0.126% * 0.2322% (0.57 0.02 0.02) = 0.001% HG LEU 31 - HA VAL 43 9.20 +/- 0.54 0.053% * 0.2817% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.23 +/- 0.75 0.075% * 0.1023% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.66 +/- 0.19 0.011% * 0.1140% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.28 +/- 0.54 0.015% * 0.0633% (0.15 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 60.1: * O T QG2 VAL 43 - HA VAL 43 2.21 +/- 0.24 99.647% * 99.0348% (0.69 3.00 60.07) = 99.998% kept T QD2 LEU 31 - HA VAL 43 6.28 +/- 0.32 0.281% * 0.6979% (0.73 0.02 0.02) = 0.002% QG2 VAL 83 - HA VAL 43 7.57 +/- 0.39 0.073% * 0.2672% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.1: * O T HA VAL 43 - HB VAL 43 2.90 +/- 0.17 99.937% * 98.8491% (0.97 3.30 60.07) = 100.000% kept HA HIS 22 - HB VAL 43 11.87 +/- 0.96 0.025% * 0.4799% (0.77 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 10.97 +/- 0.53 0.035% * 0.1334% (0.21 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.46 +/- 0.48 0.003% * 0.5375% (0.87 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.77, 1.77, 34.62 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.93) kept Peak 435 (0.76, 1.77, 34.62 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.84, residual support = 60.1: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 98.616% * 97.6514% (0.87 3.84 60.07) = 99.995% kept QD2 LEU 73 - HB VAL 43 5.34 +/- 1.33 1.219% * 0.2985% (0.51 0.02 9.63) = 0.004% T QG1 VAL 41 - HB VAL 43 7.25 +/- 0.60 0.081% * 0.5624% (0.96 0.02 2.90) = 0.000% HG LEU 31 - HB VAL 43 8.67 +/- 0.64 0.025% * 0.3898% (0.66 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 43 9.04 +/- 0.82 0.020% * 0.3898% (0.66 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 8.94 +/- 0.59 0.020% * 0.3213% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.24 +/- 0.70 0.009% * 0.1415% (0.24 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.58 +/- 0.60 0.007% * 0.0876% (0.15 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.91 +/- 0.43 0.003% * 0.1578% (0.27 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.1: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.556% * 98.9995% (0.66 2.89 60.07) = 99.998% kept T QD2 LEU 31 - HB VAL 43 5.99 +/- 0.52 0.251% * 0.7235% (0.70 0.02 0.02) = 0.002% QG2 VAL 83 - HB VAL 43 6.09 +/- 0.27 0.193% * 0.2770% (0.27 0.02 0.02) = 0.001% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 437 (4.67, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.48, residual support = 60.1: * O T HA VAL 43 - QG1 VAL 43 2.73 +/- 0.20 99.800% * 99.1496% (0.90 4.48 60.07) = 100.000% kept HA LEU 71 - QG1 VAL 43 8.16 +/- 0.80 0.149% * 0.0986% (0.20 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.24 +/- 0.48 0.041% * 0.3546% (0.72 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.74 +/- 0.72 0.010% * 0.3972% (0.80 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 438 (1.77, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.84, residual support = 60.1: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.968% * 98.6601% (0.87 3.84 60.07) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 8.61 +/- 0.79 0.026% * 0.5316% (0.89 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 12.18 +/- 0.71 0.003% * 0.5281% (0.89 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 12.66 +/- 0.72 0.002% * 0.2803% (0.47 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.96, residual support = 60.1: * O T QG2 VAL 43 - QG1 VAL 43 2.07 +/- 0.04 96.531% * 99.2674% (0.62 3.96 60.07) = 99.982% kept T QD2 LEU 31 - QG1 VAL 43 3.94 +/- 0.68 2.984% * 0.5298% (0.65 0.02 0.02) = 0.016% QG2 VAL 83 - QG1 VAL 43 5.06 +/- 0.29 0.485% * 0.2028% (0.25 0.02 0.02) = 0.001% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.1: * O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.707% * 97.5449% (0.66 2.89 60.07) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.99 +/- 0.52 0.251% * 0.1935% (0.19 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 43 10.61 +/- 0.57 0.007% * 0.6926% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 10.74 +/- 0.65 0.007% * 0.6972% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 8.91 +/- 0.73 0.021% * 0.2000% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.18 +/- 0.48 0.003% * 0.3676% (0.36 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.42 +/- 0.42 0.002% * 0.1987% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.16 +/- 0.76 0.002% * 0.1055% (0.10 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.488, support = 4.17, residual support = 92.9: * O T QG1 VAL 43 - QG2 VAL 43 2.07 +/- 0.04 44.531% * 62.8703% (0.62 3.96 60.07) = 74.674% kept O T HG LEU 31 - QD2 LEU 31 2.13 +/- 0.01 37.724% * 20.5024% (0.14 5.88 232.73) = 20.629% kept QD2 LEU 73 - QG2 VAL 43 3.62 +/- 1.25 11.775% * 14.9072% (0.36 1.60 9.63) = 4.682% QG1 VAL 41 - QD2 LEU 31 3.32 +/- 0.39 3.226% * 0.1006% (0.20 0.02 0.02) = 0.009% T QG1 VAL 43 - QD2 LEU 31 3.94 +/- 0.68 1.409% * 0.0911% (0.18 0.02 0.02) = 0.003% QD2 LEU 73 - QD2 LEU 31 3.94 +/- 0.40 1.071% * 0.0534% (0.10 0.02 1.23) = 0.002% QG1 VAL 41 - QG2 VAL 43 6.24 +/- 0.34 0.061% * 0.3508% (0.68 0.02 2.90) = 0.001% T HG LEU 31 - QG2 VAL 43 6.34 +/- 0.46 0.059% * 0.2431% (0.47 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 43 6.73 +/- 0.57 0.046% * 0.2004% (0.39 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.10 +/- 0.54 0.031% * 0.2431% (0.47 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.56 +/- 0.52 0.019% * 0.0882% (0.17 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 7.27 +/- 0.44 0.026% * 0.0253% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.57 +/- 0.37 0.005% * 0.0697% (0.14 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.60 +/- 0.39 0.003% * 0.0984% (0.19 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 9.88 +/- 0.56 0.004% * 0.0546% (0.11 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 8.83 +/- 0.69 0.009% * 0.0157% (0.03 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.90 +/- 0.52 0.002% * 0.0575% (0.11 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.77 +/- 0.29 0.000% * 0.0282% (0.05 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.4: * O T HB2 ASP- 44 - HA ASP- 44 3.00 +/- 0.05 99.546% * 95.9593% (1.00 2.68 35.42) = 99.997% kept HB3 PHE 72 - HA ASP- 44 7.86 +/- 0.31 0.321% * 0.7031% (0.98 0.02 0.02) = 0.002% QG GLN 90 - HA ASP- 44 10.50 +/- 0.64 0.058% * 0.6785% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 11.44 +/- 0.31 0.033% * 0.4640% (0.65 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.09 +/- 1.04 0.007% * 0.7031% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 11.82 +/- 0.61 0.028% * 0.1419% (0.20 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 17.45 +/- 0.92 0.003% * 0.7157% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.78 +/- 0.44 0.003% * 0.1994% (0.28 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 25.23 +/- 1.85 0.000% * 0.4350% (0.61 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 35.4: * O T HB3 ASP- 44 - HA ASP- 44 2.37 +/- 0.10 99.496% * 95.5195% (1.00 3.42 35.42) = 99.998% kept HB3 PRO 93 - HA ASP- 44 6.26 +/- 0.50 0.334% * 0.4268% (0.76 0.02 0.02) = 0.002% HB2 LEU 63 - HA ASP- 44 8.49 +/- 0.29 0.051% * 0.5474% (0.98 0.02 0.02) = 0.000% T QB ALA 84 - HA ASP- 44 8.39 +/- 0.23 0.053% * 0.4472% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.28 +/- 0.94 0.031% * 0.5008% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 11.05 +/- 1.39 0.013% * 0.5155% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.99 +/- 0.94 0.014% * 0.1243% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 12.97 +/- 0.53 0.004% * 0.4055% (0.73 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.97 +/- 0.43 0.002% * 0.4472% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.34 +/- 0.36 0.001% * 0.2504% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 18.92 +/- 0.55 0.000% * 0.5389% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 14.49 +/- 0.37 0.002% * 0.0862% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.90 +/- 0.31 0.000% * 0.1905% (0.34 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.4: * O T HA ASP- 44 - HB2 ASP- 44 3.00 +/- 0.05 98.721% * 95.0581% (1.00 2.68 35.42) = 99.998% kept HA ALA 57 - HB2 ASP- 44 6.28 +/- 0.23 1.212% * 0.1244% (0.18 0.02 0.02) = 0.002% HB THR 77 - HB2 ASP- 44 11.75 +/- 0.35 0.028% * 0.7042% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.96 +/- 0.39 0.010% * 0.6721% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.56 +/- 0.48 0.005% * 0.7042% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.36 +/- 0.24 0.008% * 0.4310% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.40 +/- 0.34 0.005% * 0.2921% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.20 +/- 0.42 0.004% * 0.3738% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 17.18 +/- 0.40 0.003% * 0.3185% (0.45 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 17.30 +/- 0.46 0.003% * 0.2667% (0.38 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 26.15 +/- 1.50 0.000% * 0.7089% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 23.52 +/- 1.04 0.000% * 0.3458% (0.49 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.39, residual support = 35.4: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.955% * 93.7051% (1.00 2.39 35.42) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.41 +/- 0.47 0.019% * 0.7690% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 7.53 +/- 0.59 0.017% * 0.5996% (0.76 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 9.82 +/- 0.25 0.003% * 0.6282% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.58 +/- 1.01 0.002% * 0.7036% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.63 +/- 1.39 0.001% * 0.7242% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 15.19 +/- 0.50 0.000% * 0.6282% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.25 +/- 0.46 0.000% * 0.5697% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 13.43 +/- 0.93 0.001% * 0.1747% (0.22 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 18.61 +/- 0.54 0.000% * 0.7572% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.78 +/- 0.59 0.000% * 0.3517% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.55 +/- 0.41 0.000% * 0.1211% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.96 +/- 0.44 0.000% * 0.2676% (0.34 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 35.4: * O T HA ASP- 44 - HB3 ASP- 44 2.37 +/- 0.10 99.547% * 96.0926% (1.00 3.42 35.42) = 99.999% kept HA ALA 57 - HB3 ASP- 44 5.94 +/- 0.31 0.436% * 0.0984% (0.18 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 12.01 +/- 0.48 0.007% * 0.5568% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.36 +/- 0.42 0.003% * 0.5314% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.58 +/- 0.53 0.001% * 0.5568% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 15.39 +/- 0.36 0.001% * 0.3407% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 15.26 +/- 0.48 0.002% * 0.2310% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.26 +/- 0.48 0.001% * 0.2956% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 17.22 +/- 0.41 0.001% * 0.2519% (0.45 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 18.37 +/- 0.72 0.001% * 0.2108% (0.38 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 27.06 +/- 1.37 0.000% * 0.5605% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 24.53 +/- 1.08 0.000% * 0.2734% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.39, residual support = 35.4: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.947% * 95.4957% (1.00 2.39 35.42) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 6.42 +/- 0.57 0.049% * 0.7837% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 10.32 +/- 0.39 0.002% * 0.5172% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 12.37 +/- 0.67 0.001% * 0.7564% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.02 +/- 1.07 0.000% * 0.7837% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 16.34 +/- 1.05 0.000% * 0.7978% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 12.91 +/- 0.83 0.001% * 0.1582% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 17.21 +/- 0.56 0.000% * 0.2223% (0.28 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 24.00 +/- 1.81 0.000% * 0.4850% (0.61 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB2 PHE 45 - HA PHE 45 3.06 +/- 0.01 99.657% * 99.2086% (1.00 3.31 77.18) = 99.999% kept HB2 CYS 21 - HA PHE 45 7.98 +/- 0.34 0.334% * 0.2248% (0.38 0.02 0.02) = 0.001% QE LYS+ 111 - HA PHE 45 14.69 +/- 0.70 0.009% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.2: * O T HB3 PHE 45 - HA PHE 45 2.66 +/- 0.02 99.948% * 98.3890% (1.00 4.00 77.18) = 100.000% kept HB VAL 107 - HA PHE 45 10.18 +/- 0.65 0.034% * 0.3760% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.24 +/- 0.67 0.007% * 0.4919% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 13.16 +/- 0.44 0.007% * 0.2395% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 18.42 +/- 0.53 0.001% * 0.3182% (0.65 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.62 +/- 0.27 0.002% * 0.0759% (0.15 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.83 +/- 0.93 0.001% * 0.1095% (0.22 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HA PHE 45 - HB2 PHE 45 3.06 +/- 0.01 99.984% * 99.4859% (1.00 3.31 77.18) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.43 +/- 0.18 0.014% * 0.3643% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 19.60 +/- 0.47 0.001% * 0.1498% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.986% * 98.0611% (1.00 3.31 77.18) = 100.000% kept HB VAL 107 - HB2 PHE 45 7.97 +/- 0.65 0.012% * 0.4525% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 12.32 +/- 0.64 0.001% * 0.5921% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 12.54 +/- 0.41 0.001% * 0.2882% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.88 +/- 0.29 0.000% * 0.0914% (0.15 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 20.40 +/- 0.50 0.000% * 0.3830% (0.65 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.90 +/- 0.95 0.000% * 0.1318% (0.22 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.2: * O T HA PHE 45 - HB3 PHE 45 2.66 +/- 0.02 99.996% * 99.5739% (1.00 4.00 77.18) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.44 +/- 0.17 0.004% * 0.3020% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 21.20 +/- 0.46 0.000% * 0.1241% (0.25 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.997% * 99.2086% (1.00 3.31 77.18) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 10.12 +/- 0.37 0.003% * 0.2248% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 13.33 +/- 0.81 0.001% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.62 +/- 0.14 99.992% * 96.3985% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.33 +/- 0.26 0.006% * 0.4158% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 19.03 +/- 0.69 0.001% * 0.5711% (0.89 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 20.22 +/- 0.34 0.000% * 0.5764% (0.90 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.01 +/- 1.10 0.000% * 0.3488% (0.54 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.18 +/- 0.71 0.000% * 0.6368% (0.99 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 24.05 +/- 1.55 0.000% * 0.3890% (0.61 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.25 +/- 0.34 0.000% * 0.4120% (0.64 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 30.53 +/- 0.94 0.000% * 0.2516% (0.39 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 465 (0.75, 4.42, 58.68 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HA THR 46 3.13 +/- 0.16 98.719% * 92.3982% (1.00 3.00 34.52) = 99.994% kept QG1 VAL 41 - HA SER 37 7.68 +/- 0.25 0.467% * 0.3948% (0.64 0.02 0.02) = 0.002% QD1 ILE 19 - HA SER 13 8.85 +/- 1.14 0.366% * 0.3114% (0.51 0.02 0.02) = 0.001% QG1 VAL 43 - HA THR 46 9.80 +/- 0.86 0.143% * 0.5145% (0.84 0.02 0.02) = 0.001% QG2 VAL 18 - HA THR 46 9.89 +/- 0.27 0.103% * 0.6038% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - HA SER 37 11.69 +/- 0.81 0.042% * 0.5098% (0.83 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 11.63 +/- 0.46 0.039% * 0.4193% (0.68 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.80 +/- 1.05 0.028% * 0.3654% (0.59 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.18 +/- 0.99 0.020% * 0.5098% (0.83 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.88 +/- 0.62 0.014% * 0.5145% (0.84 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 15.74 +/- 0.59 0.007% * 0.5983% (0.97 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.38 +/- 0.24 0.007% * 0.3985% (0.65 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 15.24 +/- 1.47 0.009% * 0.2412% (0.39 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.03 +/- 0.45 0.020% * 0.0942% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 17.51 +/- 1.26 0.004% * 0.3114% (0.51 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.12 +/- 0.50 0.003% * 0.4231% (0.69 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 20.11 +/- 1.25 0.002% * 0.3728% (0.61 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.50 +/- 0.71 0.001% * 0.6103% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 20.54 +/- 1.42 0.001% * 0.2561% (0.42 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 17.18 +/- 0.41 0.004% * 0.0950% (0.15 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 20.15 +/- 1.78 0.002% * 0.0575% (0.09 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 = 3.0, residual support = 34.5: * O T HA THR 46 - HB THR 46 2.62 +/- 0.14 99.960% * 96.8633% (1.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.59 +/- 0.31 0.024% * 0.3917% (0.61 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.46 +/- 0.46 0.009% * 0.3398% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 14.13 +/- 0.49 0.004% * 0.6401% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.76 +/- 0.55 0.001% * 0.4178% (0.65 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 18.85 +/- 0.49 0.001% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 24.05 +/- 1.55 0.000% * 0.4178% (0.65 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.18 +/- 0.71 0.000% * 0.6401% (0.99 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.933% * 97.3149% (1.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 8.02 +/- 0.41 0.041% * 0.6359% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 9.35 +/- 0.79 0.021% * 0.5419% (0.84 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 12.04 +/- 0.80 0.004% * 0.5419% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 14.61 +/- 0.49 0.001% * 0.4197% (0.65 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 17.94 +/- 0.62 0.000% * 0.4456% (0.69 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.39 +/- 0.55 0.001% * 0.1001% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.13 +/- 0.16 99.818% * 96.8635% (1.00 3.00 34.52) = 99.999% kept HA PRO 58 - QG2 THR 46 9.97 +/- 0.51 0.097% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.29 +/- 0.46 0.028% * 0.6400% (0.99 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.51 +/- 0.70 0.042% * 0.3397% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.09 +/- 0.44 0.008% * 0.4177% (0.65 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.71 +/- 0.69 0.004% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 20.11 +/- 1.25 0.002% * 0.4177% (0.65 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.50 +/- 0.71 0.001% * 0.6400% (0.99 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.998% * 98.9813% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.38 +/- 0.54 0.002% * 0.4269% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 17.51 +/- 0.80 0.000% * 0.5918% (0.90 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 10.4: * O T QB ALA 47 - HA ALA 47 2.14 +/- 0.01 99.997% * 98.2324% (0.95 2.00 10.38) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.21 +/- 0.27 0.002% * 0.9008% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 16.41 +/- 0.98 0.001% * 0.5463% (0.53 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 15.08 +/- 0.29 0.001% * 0.3205% (0.31 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.908, support = 2.07, residual support = 9.85: * O T HA ALA 47 - QB ALA 47 2.14 +/- 0.01 89.011% * 58.2490% (0.95 2.00 10.38) = 92.777% kept HA CYS 50 - QB ALA 47 3.07 +/- 0.07 10.286% * 39.2290% (0.42 3.00 3.02) = 7.221% kept HA TRP 49 - QB ALA 47 4.88 +/- 0.03 0.636% * 0.1620% (0.26 0.02 14.89) = 0.002% HA1 GLY 109 - QB ALA 47 7.85 +/- 0.41 0.039% * 0.2395% (0.39 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 10.08 +/- 0.39 0.008% * 0.4373% (0.71 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 10.84 +/- 0.39 0.005% * 0.5710% (0.93 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 11.01 +/- 0.37 0.005% * 0.1834% (0.30 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.21 +/- 0.27 0.002% * 0.4461% (0.72 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 13.46 +/- 0.36 0.001% * 0.2000% (0.32 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.58 +/- 0.46 0.004% * 0.0688% (0.11 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.34 +/- 0.39 0.002% * 0.0899% (0.15 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.55 +/- 0.32 0.000% * 0.1240% (0.20 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 9.77: * O T QB SER 48 - HA SER 48 2.30 +/- 0.08 99.134% * 89.6607% (1.00 1.93 9.77) = 99.997% kept T QB SER 85 - HB2 SER 82 5.20 +/- 0.19 0.769% * 0.2473% (0.27 0.02 1.59) = 0.002% HA2 GLY 51 - HA SER 48 8.79 +/- 0.23 0.033% * 0.8316% (0.90 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 8.97 +/- 0.62 0.034% * 0.1281% (0.14 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.50 +/- 0.23 0.003% * 0.9089% (0.98 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.29 +/- 0.33 0.013% * 0.1111% (0.12 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 15.10 +/- 0.49 0.001% * 0.5624% (0.61 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 14.74 +/- 0.73 0.002% * 0.4077% (0.44 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 15.36 +/- 0.47 0.001% * 0.3996% (0.43 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.59 +/- 0.49 0.002% * 0.1998% (0.22 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 11.75 +/- 0.24 0.006% * 0.0326% (0.04 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 16.47 +/- 0.48 0.001% * 0.1950% (0.21 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 17.03 +/- 0.27 0.001% * 0.1431% (0.15 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.61 +/- 0.33 0.000% * 0.2071% (0.22 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.80 +/- 0.31 0.000% * 0.1367% (0.15 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 23.12 +/- 0.21 0.000% * 0.5999% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 22.59 +/- 0.62 0.000% * 0.4879% (0.53 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 23.85 +/- 0.53 0.000% * 0.5624% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 24.12 +/- 0.57 0.000% * 0.3656% (0.39 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 28.26 +/- 0.28 0.000% * 0.8560% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 29.03 +/- 0.46 0.000% * 0.8772% (0.95 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.82 +/- 0.36 0.000% * 0.2113% (0.23 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.26 +/- 0.30 0.000% * 0.1281% (0.14 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.48 +/- 0.62 0.000% * 0.2637% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 28.53 +/- 0.71 0.000% * 0.2473% (0.27 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 31.29 +/- 0.83 0.000% * 0.3857% (0.42 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 27.87 +/- 0.19 0.000% * 0.1895% (0.20 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 23.52 +/- 0.49 0.000% * 0.0629% (0.07 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 29.31 +/- 0.62 0.000% * 0.2145% (0.23 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 33.20 +/- 0.64 0.000% * 0.3764% (0.41 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 78.6: * O T HB2 TRP 49 - HA TRP 49 2.41 +/- 0.01 99.357% * 95.5521% (1.00 3.63 78.59) = 99.997% kept T HB2 TRP 49 - HA CYS 50 5.61 +/- 0.05 0.623% * 0.4962% (0.94 0.02 1.50) = 0.003% T HA2 GLY 109 - HA CYS 50 12.09 +/- 0.48 0.006% * 0.3973% (0.75 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 14.87 +/- 0.43 0.002% * 0.4694% (0.89 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 11.78 +/- 0.19 0.007% * 0.0672% (0.13 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 16.05 +/- 0.58 0.001% * 0.4215% (0.80 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 17.57 +/- 0.40 0.001% * 0.4980% (0.95 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 19.90 +/- 0.33 0.000% * 0.4918% (0.93 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.59 +/- 0.28 0.002% * 0.0712% (0.14 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 21.36 +/- 0.38 0.000% * 0.4918% (0.93 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 25.14 +/- 0.32 0.000% * 0.5218% (0.99 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 26.56 +/- 0.34 0.000% * 0.5218% (0.99 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.91, residual support = 78.6: * O T HB3 TRP 49 - HA TRP 49 2.43 +/- 0.01 99.582% * 98.5848% (0.84 3.91 78.59) = 99.998% kept T HB3 TRP 49 - HA CYS 50 6.08 +/- 0.03 0.412% * 0.4756% (0.79 0.02 1.50) = 0.002% HB3 PHE 59 - HA CYS 50 12.30 +/- 0.28 0.006% * 0.4559% (0.75 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.49 +/- 0.29 0.001% * 0.4837% (0.80 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 78.6: * O T HA TRP 49 - HB2 TRP 49 2.41 +/- 0.01 99.261% * 97.8544% (1.00 3.63 78.59) = 99.997% kept T HA CYS 50 - HB2 TRP 49 5.61 +/- 0.05 0.623% * 0.5100% (0.95 0.02 1.50) = 0.003% HA ALA 47 - HB2 TRP 49 7.46 +/- 0.11 0.113% * 0.1499% (0.28 0.02 14.89) = 0.000% T HA1 GLY 109 - HB2 TRP 49 13.96 +/- 0.49 0.003% * 0.5203% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.18 +/- 0.61 0.000% * 0.5100% (0.95 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 18.02 +/- 0.49 0.001% * 0.1067% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 31.29 +/- 0.28 0.000% * 0.3488% (0.65 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 78.6: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.3650% (0.84 3.00 78.59) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.47 +/- 0.37 0.000% * 0.6350% (0.80 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 3.91, residual support = 78.6: * O T HA TRP 49 - HB3 TRP 49 2.43 +/- 0.01 99.334% * 98.0037% (0.84 3.91 78.59) = 99.998% kept T HA CYS 50 - HB3 TRP 49 6.08 +/- 0.03 0.411% * 0.4745% (0.79 0.02 1.50) = 0.002% HA ALA 47 - HB3 TRP 49 6.61 +/- 0.15 0.252% * 0.1395% (0.23 0.02 14.89) = 0.000% HA1 GLY 109 - HB3 TRP 49 14.08 +/- 0.51 0.003% * 0.4841% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.35 +/- 0.67 0.000% * 0.4745% (0.79 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 17.99 +/- 0.49 0.001% * 0.0993% (0.17 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.80 +/- 0.30 0.000% * 0.3245% (0.54 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 78.6: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 97.4885% (0.84 3.00 78.59) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 15.09 +/- 0.67 0.000% * 0.5204% (0.67 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 16.84 +/- 0.41 0.000% * 0.6148% (0.79 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 14.98 +/- 0.31 0.000% * 0.0880% (0.11 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 25.66 +/- 0.29 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 26.66 +/- 0.33 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 1.54, residual support = 6.34: * O T QB CYS 50 - HA CYS 50 2.20 +/- 0.08 98.726% * 93.0543% (1.00 1.54 6.34) = 99.985% kept T QB CYS 50 - HA TRP 49 4.70 +/- 0.21 1.177% * 1.1363% (0.94 0.02 1.50) = 0.015% QE LYS+ 74 - HA CYS 50 8.78 +/- 0.79 0.028% * 1.2029% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.35 +/- 0.54 0.037% * 0.3876% (0.32 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 8.75 +/- 0.53 0.027% * 0.4112% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.19 +/- 1.20 0.004% * 1.1338% (0.94 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 17.65 +/- 0.36 0.000% * 0.4112% (0.34 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.95 +/- 0.38 0.000% * 0.3876% (0.32 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 27.96 +/- 0.41 0.000% * 0.9653% (0.80 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 32.56 +/- 0.46 0.000% * 0.9099% (0.75 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 1.54, residual support = 6.34: * O T HA CYS 50 - QB CYS 50 2.20 +/- 0.08 98.405% * 95.0940% (1.00 1.54 6.34) = 99.983% kept T HA TRP 49 - QB CYS 50 4.70 +/- 0.21 1.173% * 1.1654% (0.95 0.02 1.50) = 0.015% HA ALA 47 - QB CYS 50 5.49 +/- 0.16 0.414% * 0.5523% (0.45 0.02 3.02) = 0.002% HA1 GLY 109 - QB CYS 50 11.46 +/- 0.32 0.005% * 1.2292% (1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 14.05 +/- 0.51 0.001% * 0.9865% (0.80 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 14.66 +/- 0.47 0.001% * 0.4202% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 24.84 +/- 0.46 0.000% * 0.5523% (0.45 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.18, residual support = 204.1: * O T HA PRO 52 - HD2 PRO 52 3.96 +/- 0.06 99.036% * 99.5344% (1.00 7.18 204.09) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.88 +/- 0.43 0.819% * 0.0856% (0.31 0.02 0.02) = 0.001% HA LYS+ 111 - HD2 PRO 52 12.21 +/- 0.40 0.118% * 0.1793% (0.65 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 16.10 +/- 0.47 0.022% * 0.0549% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.91 +/- 0.67 0.005% * 0.1458% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.46, residual support = 204.1: * O T HB2 PRO 52 - HD2 PRO 52 3.88 +/- 0.08 99.979% * 99.7092% (1.00 6.46 204.09) = 100.000% kept HB2 ASP- 62 - HD2 PRO 52 17.43 +/- 0.69 0.012% * 0.1749% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HD2 PRO 52 18.54 +/- 0.53 0.008% * 0.1159% (0.38 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 204.1: * O T HB3 PRO 52 - HD2 PRO 52 3.99 +/- 0.15 87.840% * 98.2484% (1.00 6.58 204.09) = 99.986% kept HG2 PRO 93 - HD2 PRO 52 6.10 +/- 0.64 8.485% * 0.0921% (0.31 0.02 4.48) = 0.009% HG2 ARG+ 54 - HD2 PRO 52 6.85 +/- 0.19 3.530% * 0.1120% (0.38 0.02 0.02) = 0.005% HB3 GLN 90 - HD2 PRO 52 12.86 +/- 0.65 0.083% * 0.0591% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 PRO 52 14.57 +/- 0.56 0.039% * 0.0461% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 20.12 +/- 0.65 0.006% * 0.1690% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.53 +/- 0.68 0.003% * 0.2677% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.44 +/- 0.56 0.003% * 0.2281% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.09 +/- 0.57 0.006% * 0.1018% (0.34 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 24.65 +/- 0.76 0.002% * 0.2985% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.87 +/- 0.60 0.002% * 0.1227% (0.41 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 25.07 +/- 0.63 0.001% * 0.0744% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 28.02 +/- 0.83 0.001% * 0.1338% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.52 +/- 0.58 0.001% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 204.1: * O T HG2 PRO 52 - HD2 PRO 52 2.81 +/- 0.17 98.144% * 98.8227% (1.00 6.58 204.09) = 99.996% kept HG2 MET 92 - HD2 PRO 52 5.86 +/- 0.93 1.831% * 0.1942% (0.65 0.02 0.02) = 0.004% HB2 GLU- 79 - HD2 PRO 52 13.77 +/- 0.59 0.008% * 0.2404% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 13.83 +/- 0.89 0.008% * 0.2180% (0.73 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.57 +/- 0.48 0.009% * 0.0463% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.09 +/- 0.66 0.000% * 0.2840% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.89 +/- 0.92 0.000% * 0.1942% (0.65 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 204.1: * O T HG3 PRO 52 - HD2 PRO 52 2.36 +/- 0.18 99.537% * 98.7970% (1.00 6.58 204.09) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 5.83 +/- 0.61 0.458% * 0.0927% (0.31 0.02 4.48) = 0.000% T HG2 PRO 58 - HD2 PRO 52 12.55 +/- 0.43 0.004% * 0.3002% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 28.40 +/- 0.86 0.000% * 0.2975% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 21.60 +/- 1.04 0.000% * 0.0463% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.72 +/- 0.89 0.000% * 0.1127% (0.38 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.18 +/- 0.62 0.000% * 0.0594% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 36.32 +/- 3.38 0.000% * 0.2942% (0.98 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 204.1: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.997% * 99.6229% (1.00 4.97 204.09) = 100.000% kept HB2 ASP- 62 - HA PRO 52 16.30 +/- 0.53 0.002% * 0.2268% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HA PRO 52 19.44 +/- 0.38 0.001% * 0.1503% (0.38 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.1: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 98.814% * 98.0751% (1.00 5.98 204.09) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 5.54 +/- 0.35 0.594% * 0.1231% (0.38 0.02 0.02) = 0.001% HG2 PRO 93 - HA PRO 52 5.48 +/- 0.37 0.589% * 0.1013% (0.31 0.02 4.48) = 0.001% HB3 GLN 90 - HA PRO 52 14.96 +/- 0.75 0.001% * 0.0649% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 19.37 +/- 0.41 0.000% * 0.1857% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 22.67 +/- 0.66 0.000% * 0.3281% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.74 +/- 0.41 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.31 +/- 0.54 0.000% * 0.2942% (0.90 0.02 0.02) = 0.000% T QB LYS+ 81 - HA PRO 52 17.46 +/- 0.63 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.66 +/- 0.39 0.000% * 0.2507% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.33 +/- 0.41 0.000% * 0.1349% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 27.93 +/- 0.47 0.000% * 0.1471% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.82 +/- 0.32 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.97 +/- 0.44 0.000% * 0.0506% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.0: * O T HG2 PRO 52 - HA PRO 52 3.88 +/- 0.00 91.610% * 98.7045% (1.00 5.97 204.09) = 99.980% kept HG2 MET 92 - HA PRO 52 6.33 +/- 1.17 8.182% * 0.2137% (0.65 0.02 0.02) = 0.019% QG GLU- 114 - HA PRO 52 12.22 +/- 0.87 0.102% * 0.2399% (0.73 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 12.25 +/- 0.20 0.093% * 0.0510% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 17.34 +/- 0.42 0.012% * 0.2646% (0.80 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.34 +/- 0.44 0.000% * 0.3125% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.57 +/- 0.79 0.000% * 0.2137% (0.65 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.984, support = 0.0197, residual support = 200.8: * O T HG3 PRO 52 - HA PRO 52 3.97 +/- 0.00 95.539% * 19.9700% (1.00 0.02 204.09) = 98.394% kept HB2 PRO 93 - HA PRO 52 6.77 +/- 0.39 4.193% * 6.1637% (0.31 0.02 4.48) = 1.333% T HG2 PRO 58 - HA PRO 52 10.62 +/- 0.22 0.264% * 19.9700% (1.00 0.02 0.02) = 0.271% HB2 GLU- 14 - HA PRO 52 30.08 +/- 0.87 0.001% * 19.7933% (0.99 0.02 0.02) = 0.001% HB2 PRO 68 - HA PRO 52 27.93 +/- 0.44 0.001% * 7.4950% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 24.71 +/- 1.02 0.002% * 3.0813% (0.15 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 37.57 +/- 3.06 0.000% * 19.5746% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 28.19 +/- 0.39 0.001% * 3.9520% (0.20 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 20 structures by 0.51 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 0.02, residual support = 203.8: * O T HD2 PRO 52 - HA PRO 52 3.96 +/- 0.06 99.778% * 15.7342% (1.00 0.02 204.09) = 99.846% kept HA SER 48 - HA PRO 52 11.30 +/- 0.12 0.186% * 11.4254% (0.73 0.02 0.02) = 0.135% HA ALA 88 - HA PRO 52 18.91 +/- 0.47 0.009% * 14.5245% (0.92 0.02 0.02) = 0.008% QB SER 85 - HA PRO 52 18.59 +/- 0.62 0.010% * 7.6587% (0.49 0.02 0.02) = 0.005% HA VAL 18 - HA PRO 52 19.51 +/- 0.34 0.007% * 4.3747% (0.28 0.02 0.02) = 0.002% HA LYS+ 65 - HA PRO 52 22.12 +/- 0.32 0.003% * 8.9080% (0.57 0.02 0.02) = 0.002% HB2 SER 82 - HA PRO 52 23.93 +/- 0.58 0.002% * 5.3671% (0.34 0.02 0.02) = 0.001% HA ALA 120 - HA PRO 52 22.09 +/- 0.36 0.003% * 3.1138% (0.20 0.02 0.02) = 0.001% HA2 GLY 16 - HA PRO 52 25.69 +/- 0.42 0.001% * 7.6587% (0.49 0.02 0.02) = 0.001% HA GLN 32 - HA PRO 52 31.27 +/- 0.30 0.000% * 14.8839% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.96 +/- 0.32 0.001% * 3.9234% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.90 +/- 0.30 0.000% * 2.4277% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 20 structures by 0.40 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 204.1: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.611% * 99.0180% (1.00 4.97 204.09) = 99.999% kept HA LYS+ 111 - HB2 PRO 52 8.37 +/- 0.38 0.126% * 0.2575% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 8.81 +/- 0.61 0.101% * 0.1229% (0.31 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 8.49 +/- 0.74 0.131% * 0.0231% (0.06 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.34 +/- 0.92 0.013% * 0.0615% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.92 +/- 0.38 0.009% * 0.0788% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 15.69 +/- 0.70 0.003% * 0.0756% (0.19 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 14.45 +/- 0.46 0.005% * 0.0361% (0.09 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 21.30 +/- 0.34 0.000% * 0.2094% (0.53 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.44 +/- 0.38 0.001% * 0.1169% (0.29 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.1: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 93.055% * 97.4028% (1.00 5.91 204.09) = 99.992% kept HG2 PRO 93 - HB2 PRO 52 2.95 +/- 0.46 6.042% * 0.1017% (0.31 0.02 4.48) = 0.007% HG12 ILE 103 - HG2 MET 96 4.19 +/- 0.62 0.760% * 0.0868% (0.26 0.02 9.46) = 0.001% HB ILE 103 - HG2 MET 96 5.95 +/- 0.44 0.067% * 0.0398% (0.12 0.02 9.46) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 7.67 +/- 0.34 0.014% * 0.1236% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HG2 MET 96 7.62 +/- 1.19 0.021% * 0.0739% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 6.94 +/- 0.84 0.032% * 0.0330% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.26 +/- 0.43 0.004% * 0.0149% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 12.80 +/- 0.78 0.001% * 0.0652% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.30 +/- 0.46 0.000% * 0.1865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 17.40 +/- 0.45 0.000% * 0.1124% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 20.65 +/- 0.52 0.000% * 0.2954% (0.90 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 14.14 +/- 0.39 0.000% * 0.0299% (0.09 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.70 +/- 0.63 0.000% * 0.0548% (0.17 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.74 +/- 0.66 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 21.66 +/- 0.72 0.000% * 0.3294% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 13.57 +/- 0.72 0.000% * 0.0191% (0.06 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 18.04 +/- 0.43 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 21.25 +/- 0.49 0.000% * 0.2517% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.54 +/- 0.60 0.000% * 0.0241% (0.07 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 14.35 +/- 0.58 0.000% * 0.0149% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 20.01 +/- 0.79 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 21.68 +/- 0.42 0.000% * 0.1354% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 20.64 +/- 0.71 0.000% * 0.0434% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.59 +/- 0.57 0.000% * 0.1477% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 24.91 +/- 0.32 0.000% * 0.0821% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.65 +/- 0.46 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 23.02 +/- 0.43 0.000% * 0.0363% (0.11 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.0: * O T HG2 PRO 52 - HB2 PRO 52 2.80 +/- 0.00 83.411% * 98.2164% (1.00 5.91 204.09) = 99.957% kept HG2 MET 92 - HB2 PRO 52 4.36 +/- 1.23 16.510% * 0.2150% (0.65 0.02 0.02) = 0.043% QG GLU- 114 - HB2 PRO 52 10.57 +/- 0.86 0.032% * 0.2413% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.12 +/- 0.83 0.023% * 0.0709% (0.21 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 15.73 +/- 0.47 0.003% * 0.2661% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.33 +/- 0.31 0.012% * 0.0513% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.02 +/- 0.93 0.003% * 0.0782% (0.24 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.45 +/- 0.71 0.003% * 0.0632% (0.19 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.53 +/- 0.45 0.001% * 0.0976% (0.29 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 20.56 +/- 1.19 0.001% * 0.0924% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.52 +/- 0.60 0.001% * 0.0632% (0.19 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.39 +/- 0.46 0.000% * 0.3144% (0.95 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 20.05 +/- 0.43 0.001% * 0.0151% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.29 +/- 0.71 0.000% * 0.2150% (0.65 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.1: * O T HG3 PRO 52 - HB2 PRO 52 2.31 +/- 0.00 97.455% * 98.1807% (1.00 5.91 204.09) = 99.997% kept HB2 PRO 93 - HB2 PRO 52 4.44 +/- 0.46 2.527% * 0.1025% (0.31 0.02 4.48) = 0.003% T HG2 PRO 58 - HB2 PRO 52 10.58 +/- 0.35 0.011% * 0.3321% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.23 +/- 0.41 0.003% * 0.0301% (0.09 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 16.56 +/- 0.37 0.001% * 0.0976% (0.29 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.95 +/- 0.52 0.000% * 0.0976% (0.29 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.67 +/- 0.71 0.002% * 0.0193% (0.06 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 14.90 +/- 1.55 0.002% * 0.0151% (0.05 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 23.05 +/- 0.98 0.000% * 0.0967% (0.29 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 28.74 +/- 0.83 0.000% * 0.3291% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 20.59 +/- 0.56 0.000% * 0.0366% (0.11 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 22.54 +/- 1.08 0.000% * 0.0512% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.58 +/- 0.49 0.000% * 0.1246% (0.38 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.13 +/- 0.38 0.000% * 0.0657% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 36.37 +/- 3.02 0.000% * 0.3255% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 30.31 +/- 2.58 0.000% * 0.0956% (0.29 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.46, residual support = 204.1: * O T HD2 PRO 52 - HB2 PRO 52 3.88 +/- 0.08 99.101% * 97.8116% (1.00 6.46 204.09) = 99.999% kept HA SER 48 - HB2 PRO 52 10.84 +/- 0.12 0.210% * 0.2200% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 10.07 +/- 0.54 0.343% * 0.0822% (0.27 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 11.89 +/- 0.57 0.124% * 0.0433% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 16.37 +/- 0.46 0.018% * 0.2797% (0.92 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 14.90 +/- 0.65 0.032% * 0.0842% (0.28 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.53 +/- 0.63 0.017% * 0.1475% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.35 +/- 0.44 0.040% * 0.0247% (0.08 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 17.97 +/- 0.42 0.010% * 0.0842% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 15.65 +/- 0.96 0.025% * 0.0304% (0.10 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.54 +/- 0.53 0.008% * 0.0890% (0.29 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 21.11 +/- 0.41 0.004% * 0.1715% (0.57 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.62 +/- 0.41 0.006% * 0.0646% (0.21 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.74 +/- 0.88 0.016% * 0.0222% (0.07 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 19.21 +/- 0.45 0.007% * 0.0504% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 21.76 +/- 0.59 0.003% * 0.1034% (0.34 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 20.90 +/- 0.46 0.004% * 0.0600% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 24.47 +/- 0.51 0.002% * 0.1475% (0.49 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.16 +/- 0.65 0.005% * 0.0433% (0.14 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.96 +/- 0.62 0.015% * 0.0137% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 28.86 +/- 0.30 0.001% * 0.2866% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 18.53 +/- 0.73 0.009% * 0.0176% (0.06 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 27.78 +/- 0.31 0.001% * 0.0756% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 29.68 +/- 0.29 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.1: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.893% * 99.3397% (1.00 5.98 204.09) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.75 +/- 0.51 0.035% * 0.2150% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 8.82 +/- 0.58 0.035% * 0.1026% (0.31 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.22 +/- 0.82 0.029% * 0.0118% (0.04 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 13.91 +/- 0.47 0.002% * 0.0658% (0.20 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.70 +/- 0.40 0.004% * 0.0201% (0.06 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 17.46 +/- 0.63 0.001% * 0.0381% (0.11 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.70 +/- 0.36 0.000% * 0.1748% (0.53 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 20.00 +/- 0.58 0.000% * 0.0247% (0.07 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 17.84 +/- 0.39 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.1: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.6079% (1.00 5.91 204.09) = 100.000% kept HB2 ASP- 62 - HB3 PRO 52 17.06 +/- 0.52 0.000% * 0.1907% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HB3 PRO 52 18.04 +/- 0.43 0.000% * 0.1264% (0.38 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.74 +/- 0.66 0.000% * 0.0386% (0.11 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 14.35 +/- 0.58 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 24.13 +/- 0.32 0.000% * 0.0219% (0.06 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 204.0: * O T HG2 PRO 52 - HB3 PRO 52 2.31 +/- 0.00 91.280% * 98.5259% (1.00 6.00 204.09) = 99.980% kept HG2 MET 92 - HB3 PRO 52 4.23 +/- 1.35 8.570% * 0.2126% (0.65 0.02 0.02) = 0.020% HB2 GLU- 79 - QB LYS+ 81 6.90 +/- 0.19 0.129% * 0.0302% (0.09 0.02 1.47) = 0.000% QG GLU- 114 - HB3 PRO 52 11.26 +/- 0.87 0.007% * 0.2386% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 16.60 +/- 0.49 0.001% * 0.2632% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 13.32 +/- 1.93 0.007% * 0.0244% (0.07 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 13.64 +/- 0.28 0.002% * 0.0507% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.89 +/- 0.51 0.002% * 0.0357% (0.11 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 14.21 +/- 0.68 0.002% * 0.0377% (0.11 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 17.99 +/- 0.44 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.51 +/- 0.51 0.000% * 0.3109% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 34.88 +/- 0.68 0.000% * 0.2126% (0.65 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.77 +/- 0.61 0.000% * 0.0244% (0.07 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.20 +/- 0.38 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 204.1: * O T HG3 PRO 52 - HB3 PRO 52 2.96 +/- 0.00 98.151% * 98.4954% (1.00 6.00 204.09) = 99.998% kept T HB2 PRO 93 - HB3 PRO 52 6.03 +/- 0.46 1.569% * 0.1014% (0.31 0.02 4.48) = 0.002% T HG2 PRO 58 - HB3 PRO 52 11.83 +/- 0.34 0.024% * 0.3284% (1.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.22 +/- 0.58 0.232% * 0.0058% (0.02 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 14.01 +/- 0.62 0.009% * 0.0377% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 13.73 +/- 0.37 0.010% * 0.0116% (0.04 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 30.40 +/- 0.83 0.000% * 0.3255% (0.99 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.71 +/- 0.56 0.003% * 0.0075% (0.02 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 23.55 +/- 1.09 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.67 +/- 0.37 0.000% * 0.0377% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 28.31 +/- 0.48 0.000% * 0.1232% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 25.14 +/- 1.08 0.000% * 0.0373% (0.11 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.42 +/- 0.39 0.000% * 0.0650% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 38.05 +/- 3.05 0.000% * 0.3219% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 32.85 +/- 2.75 0.000% * 0.0369% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.97 +/- 0.46 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.936, support = 0.0187, residual support = 191.0: * O T HD2 PRO 52 - HB3 PRO 52 3.99 +/- 0.15 42.978% * 14.1151% (1.00 0.02 204.09) = 93.566% kept QB SER 85 - QB LYS+ 81 4.11 +/- 0.30 37.767% * 0.7881% (0.06 0.02 0.02) = 4.591% HB2 SER 82 - QB LYS+ 81 4.74 +/- 0.62 18.742% * 0.5523% (0.04 0.02 11.88) = 1.597% HA SER 48 - HB3 PRO 52 11.35 +/- 0.12 0.081% * 10.2496% (0.73 0.02 0.02) = 0.128% HA ALA 88 - QB LYS+ 81 9.10 +/- 0.32 0.305% * 1.4947% (0.11 0.02 0.02) = 0.070% HA ALA 88 - HB3 PRO 52 16.84 +/- 0.47 0.008% * 13.0298% (0.92 0.02 0.02) = 0.015% HA SER 48 - QB LYS+ 81 11.76 +/- 0.31 0.066% * 1.1757% (0.08 0.02 0.02) = 0.012% QB SER 85 - HB3 PRO 52 16.92 +/- 0.66 0.008% * 6.8705% (0.49 0.02 0.02) = 0.008% T HD2 PRO 52 - QB LYS+ 81 14.57 +/- 0.56 0.019% * 1.6192% (0.11 0.02 0.02) = 0.005% HA VAL 18 - HB3 PRO 52 19.68 +/- 0.42 0.003% * 3.9245% (0.28 0.02 0.02) = 0.002% HA LYS+ 65 - HB3 PRO 52 22.80 +/- 0.39 0.001% * 7.9913% (0.57 0.02 0.02) = 0.002% HB2 SER 82 - HB3 PRO 52 22.39 +/- 0.63 0.001% * 4.8148% (0.34 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 19.02 +/- 0.53 0.004% * 1.5317% (0.11 0.02 0.02) = 0.001% HA ALA 120 - HB3 PRO 52 22.16 +/- 0.51 0.001% * 2.7934% (0.20 0.02 0.02) = 0.001% HA2 GLY 16 - HB3 PRO 52 26.20 +/- 0.49 0.001% * 6.8705% (0.49 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 30.31 +/- 0.31 0.000% * 13.3523% (0.95 0.02 0.02) = 0.000% T HA GLU- 29 - QB LYS+ 81 16.93 +/- 0.38 0.007% * 0.4037% (0.03 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.62 +/- 0.28 0.004% * 0.4502% (0.03 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 29.19 +/- 0.33 0.000% * 3.5196% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.51 +/- 0.28 0.001% * 0.9167% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.52 +/- 0.33 0.001% * 0.7881% (0.06 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.50 +/- 0.51 0.002% * 0.2498% (0.02 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 31.26 +/- 0.30 0.000% * 2.1779% (0.15 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 28.62 +/- 0.38 0.000% * 0.3204% (0.02 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 18 structures by 0.40 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.1: * O T HA PRO 52 - HG2 PRO 52 3.88 +/- 0.00 97.146% * 99.4409% (1.00 5.97 204.09) = 99.997% kept HA ALA 91 - HG2 PRO 52 7.16 +/- 0.27 2.533% * 0.1027% (0.31 0.02 0.02) = 0.003% HA LYS+ 111 - HG2 PRO 52 10.38 +/- 0.55 0.280% * 0.2153% (0.65 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 14.40 +/- 0.52 0.038% * 0.0659% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.38 +/- 0.40 0.004% * 0.1751% (0.53 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.1: * O T HB2 PRO 52 - HG2 PRO 52 2.80 +/- 0.00 99.997% * 99.6824% (1.00 5.91 204.09) = 100.000% kept HB2 ASP- 62 - HG2 PRO 52 18.04 +/- 0.47 0.001% * 0.1910% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 52 17.53 +/- 0.45 0.002% * 0.1266% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 204.1: * O T HB3 PRO 52 - HG2 PRO 52 2.31 +/- 0.00 98.568% * 98.0804% (1.00 6.00 204.09) = 99.998% kept HG2 PRO 93 - HG2 PRO 52 4.86 +/- 0.52 1.385% * 0.1010% (0.31 0.02 4.48) = 0.001% HG2 ARG+ 54 - HG2 PRO 52 8.61 +/- 0.22 0.037% * 0.1228% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.33 +/- 0.60 0.007% * 0.0647% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 14.21 +/- 0.68 0.002% * 0.0505% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.43 +/- 0.52 0.000% * 0.2934% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 20.46 +/- 0.45 0.000% * 0.1852% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 19.09 +/- 0.52 0.000% * 0.1116% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.25 +/- 0.49 0.000% * 0.2500% (0.76 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 24.33 +/- 0.73 0.000% * 0.3272% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.54 +/- 0.52 0.000% * 0.1345% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.52 +/- 0.33 0.000% * 0.0816% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 28.69 +/- 0.56 0.000% * 0.1467% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 24.55 +/- 0.54 0.000% * 0.0505% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 204.1: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.899% * 98.6806% (1.00 5.99 204.09) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.63 +/- 0.41 0.100% * 0.1016% (0.31 0.02 4.48) = 0.000% T HG2 PRO 58 - HG2 PRO 52 13.21 +/- 0.28 0.001% * 0.3292% (1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 21.74 +/- 1.07 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 29.80 +/- 0.80 0.000% * 0.3263% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 28.54 +/- 0.52 0.000% * 0.1236% (0.38 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.38 +/- 0.42 0.000% * 0.0652% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 37.71 +/- 3.13 0.000% * 0.3227% (0.98 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 204.1: * O T HD2 PRO 52 - HG2 PRO 52 2.81 +/- 0.17 99.920% * 98.3988% (1.00 6.58 204.09) = 100.000% kept HA SER 48 - HG2 PRO 52 9.53 +/- 0.14 0.070% * 0.2171% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.62 +/- 0.55 0.004% * 0.2760% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.33 +/- 0.62 0.004% * 0.1455% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.27 +/- 0.44 0.001% * 0.0831% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 20.44 +/- 0.63 0.001% * 0.1020% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 23.21 +/- 0.39 0.000% * 0.1693% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 26.18 +/- 0.47 0.000% * 0.1455% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.26 +/- 0.32 0.000% * 0.2828% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 23.51 +/- 0.49 0.000% * 0.0592% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.88 +/- 0.38 0.000% * 0.0746% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.37 +/- 0.31 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.1: * O T HA PRO 52 - HG3 PRO 52 3.97 +/- 0.00 96.863% * 98.7286% (1.00 5.98 204.09) = 99.996% kept HA ALA 91 - HG3 PRO 52 7.50 +/- 0.35 2.245% * 0.1020% (0.31 0.02 0.02) = 0.002% T HA PRO 52 - HG2 PRO 58 10.62 +/- 0.22 0.267% * 0.2674% (0.81 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 PRO 52 10.31 +/- 0.42 0.326% * 0.2137% (0.65 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 58 11.26 +/- 0.27 0.189% * 0.1730% (0.52 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.82 +/- 0.42 0.056% * 0.0654% (0.20 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 14.93 +/- 0.31 0.035% * 0.0529% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 20.04 +/- 0.37 0.006% * 0.1738% (0.53 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 18.26 +/- 0.54 0.010% * 0.0825% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 22.92 +/- 0.30 0.003% * 0.1407% (0.43 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.1: * O T HB2 PRO 52 - HG3 PRO 52 2.31 +/- 0.00 99.761% * 99.1571% (1.00 5.91 204.09) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.55 +/- 0.64 0.226% * 0.1537% (0.46 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.58 +/- 0.35 0.011% * 0.2715% (0.81 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 16.58 +/- 0.45 0.001% * 0.1899% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 16.56 +/- 0.37 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.95 +/- 0.52 0.000% * 0.1019% (0.30 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 204.0: * O T HB3 PRO 52 - HG3 PRO 52 2.96 +/- 0.00 81.813% * 96.3299% (1.00 6.00 204.09) = 99.977% kept T HG2 PRO 93 - HG3 PRO 52 3.97 +/- 0.56 17.785% * 0.0991% (0.31 0.02 4.48) = 0.022% HG2 ARG+ 54 - HG3 PRO 52 8.17 +/- 0.16 0.186% * 0.1205% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.97 +/- 0.46 0.060% * 0.0976% (0.30 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 PRO 58 11.83 +/- 0.34 0.020% * 0.2600% (0.81 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 11.08 +/- 0.40 0.030% * 0.1472% (0.46 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 10.15 +/- 0.60 0.052% * 0.0803% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 13.82 +/- 0.43 0.008% * 0.2600% (0.81 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.50 +/- 0.60 0.025% * 0.0636% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.01 +/- 0.62 0.008% * 0.0496% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 16.23 +/- 0.35 0.003% * 0.0887% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 20.51 +/- 0.52 0.001% * 0.2880% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 19.12 +/- 0.44 0.001% * 0.1818% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 18.04 +/- 0.46 0.002% * 0.1096% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 20.89 +/- 0.40 0.001% * 0.2454% (0.76 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.60 +/- 0.30 0.001% * 0.1987% (0.62 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 19.15 +/- 0.39 0.001% * 0.1166% (0.36 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 23.23 +/- 0.66 0.000% * 0.3212% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 22.22 +/- 0.70 0.000% * 0.2332% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 21.75 +/- 0.45 0.001% * 0.1320% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 23.22 +/- 0.37 0.000% * 0.1069% (0.33 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.51 +/- 0.70 0.001% * 0.0515% (0.16 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.18 +/- 0.32 0.000% * 0.0801% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 27.05 +/- 0.53 0.000% * 0.1440% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.84 +/- 0.48 0.000% * 0.0648% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.67 +/- 0.37 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 23.71 +/- 0.45 0.000% * 0.0496% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 23.77 +/- 0.45 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.996, support = 5.97, residual support = 203.3: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 94.319% * 90.1465% (1.00 5.99 204.09) = 99.636% kept O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 4.093% * 7.5137% (0.12 4.00 135.87) = 0.360% HG2 MET 92 - HG3 PRO 52 4.05 +/- 0.92 1.584% * 0.1946% (0.65 0.02 0.02) = 0.004% QG GLU- 114 - HG2 PRO 58 11.59 +/- 1.09 0.001% * 0.1768% (0.59 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.92 +/- 0.84 0.001% * 0.2184% (0.73 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 13.21 +/- 0.28 0.001% * 0.2435% (0.81 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 13.69 +/- 0.47 0.000% * 0.2408% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 14.17 +/- 0.97 0.000% * 0.1575% (0.52 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 13.37 +/- 0.22 0.000% * 0.0464% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.13 +/- 0.35 0.000% * 0.1950% (0.65 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 26.65 +/- 0.49 0.000% * 0.2845% (0.95 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.50 +/- 0.26 0.000% * 0.2303% (0.77 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 32.67 +/- 0.68 0.000% * 0.1946% (0.65 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 31.68 +/- 1.25 0.000% * 0.1575% (0.52 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 204.1: * O T HD2 PRO 52 - HG3 PRO 52 2.36 +/- 0.18 99.939% * 96.9080% (1.00 6.58 204.09) = 100.000% kept HA SER 48 - HG3 PRO 52 8.75 +/- 0.14 0.042% * 0.2138% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 PRO 58 12.55 +/- 0.43 0.005% * 0.2384% (0.81 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 13.35 +/- 0.17 0.003% * 0.1350% (0.46 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.52 +/- 0.53 0.001% * 0.2718% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 15.19 +/- 0.59 0.002% * 0.1433% (0.49 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.91 +/- 0.26 0.001% * 0.1731% (0.59 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.69 +/- 0.17 0.002% * 0.0663% (0.23 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 13.97 +/- 0.30 0.003% * 0.0472% (0.16 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 18.16 +/- 0.37 0.001% * 0.1160% (0.39 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 17.54 +/- 0.43 0.001% * 0.0819% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 19.98 +/- 0.57 0.000% * 0.1004% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 21.54 +/- 0.38 0.000% * 0.1667% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 23.45 +/- 0.39 0.000% * 0.2201% (0.75 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 23.26 +/- 0.46 0.000% * 0.1160% (0.39 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 24.45 +/- 0.46 0.000% * 0.1433% (0.49 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 27.98 +/- 0.31 0.000% * 0.2785% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.47 +/- 0.41 0.000% * 0.0583% (0.20 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 29.23 +/- 0.37 0.000% * 0.2255% (0.77 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 26.55 +/- 0.35 0.000% * 0.0734% (0.25 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 28.30 +/- 0.40 0.000% * 0.0813% (0.28 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 28.66 +/- 0.39 0.000% * 0.0594% (0.20 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 28.91 +/- 0.31 0.000% * 0.0454% (0.15 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 28.49 +/- 0.40 0.000% * 0.0368% (0.12 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 42.2: * O T HB2 CYS 53 - HA CYS 53 2.92 +/- 0.06 96.096% * 97.9889% (1.00 2.96 42.19) = 99.984% kept HD2 PRO 58 - HA CYS 53 5.43 +/- 0.18 2.391% * 0.3487% (0.53 0.02 0.02) = 0.009% HD3 PRO 52 - HA CYS 53 6.02 +/- 0.40 1.511% * 0.4552% (0.69 0.02 48.87) = 0.007% HA VAL 83 - HA CYS 53 20.29 +/- 0.41 0.001% * 0.2971% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 23.31 +/- 0.48 0.000% * 0.5065% (0.76 0.02 0.02) = 0.000% T HB3 SER 82 - HA CYS 53 21.83 +/- 0.38 0.001% * 0.1312% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 27.11 +/- 0.36 0.000% * 0.2725% (0.41 0.02 0.02) = 0.000% Distance limit 3.64 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 = 3.07, residual support = 42.2: * O T HB3 CYS 53 - HA CYS 53 2.74 +/- 0.17 94.875% * 97.2554% (1.00 3.07 42.19) = 99.969% kept QB PHE 55 - HA CYS 53 4.85 +/- 0.19 3.340% * 0.5493% (0.87 0.02 0.02) = 0.020% HD3 PRO 93 - HA CYS 53 5.63 +/- 0.50 1.506% * 0.5990% (0.95 0.02 0.02) = 0.010% HD2 ARG+ 54 - HA CYS 53 7.83 +/- 0.47 0.199% * 0.6276% (0.99 0.02 31.05) = 0.001% HB2 PHE 59 - HA CYS 53 9.01 +/- 0.22 0.080% * 0.3841% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYS 53 21.19 +/- 0.48 0.000% * 0.5846% (0.92 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 42.2: * O T HA CYS 53 - HB2 CYS 53 2.92 +/- 0.06 99.994% * 98.3742% (1.00 2.96 42.19) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.40 +/- 0.45 0.003% * 0.5967% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 18.32 +/- 0.36 0.002% * 0.1317% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 23.28 +/- 0.47 0.000% * 0.3239% (0.49 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 25.17 +/- 0.43 0.000% * 0.4570% (0.69 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 21.82 +/- 0.66 0.001% * 0.1165% (0.18 0.02 0.02) = 0.000% Distance limit 3.95 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 = 3.12, residual support = 42.2: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.915% * 97.2996% (1.00 3.12 42.19) = 100.000% kept QB PHE 55 - HB2 CYS 53 6.60 +/- 0.12 0.035% * 0.5405% (0.87 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.19 +/- 0.66 0.025% * 0.6175% (0.99 0.02 31.05) = 0.000% HD3 PRO 93 - HB2 CYS 53 7.37 +/- 0.73 0.022% * 0.5894% (0.95 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 CYS 53 11.15 +/- 0.50 0.002% * 0.3779% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 22.31 +/- 0.74 0.000% * 0.5752% (0.92 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.07, residual support = 42.2: * O T HA CYS 53 - HB3 CYS 53 2.74 +/- 0.17 99.995% * 98.4339% (1.00 3.07 42.19) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.18 +/- 0.44 0.002% * 0.5748% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 18.11 +/- 0.45 0.001% * 0.1268% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 22.74 +/- 0.56 0.000% * 0.3120% (0.49 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 24.52 +/- 0.63 0.000% * 0.4403% (0.69 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 20.99 +/- 0.83 0.001% * 0.1122% (0.18 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 42.2: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.782% * 98.0938% (1.00 3.12 42.19) = 99.999% kept HD3 PRO 52 - HB3 CYS 53 5.58 +/- 0.88 0.181% * 0.4315% (0.69 0.02 48.87) = 0.001% HD2 PRO 58 - HB3 CYS 53 6.83 +/- 0.66 0.037% * 0.3305% (0.53 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 20.45 +/- 0.77 0.000% * 0.2816% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 23.40 +/- 0.67 0.000% * 0.4800% (0.76 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 21.51 +/- 0.70 0.000% * 0.1243% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 28.24 +/- 0.54 0.000% * 0.2582% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 160.0: * O T HB2 ARG+ 54 - HA ARG+ 54 2.80 +/- 0.05 98.015% * 97.0946% (1.00 5.02 160.04) = 99.998% kept HB ILE 119 - HA LEU 115 5.54 +/- 0.33 1.779% * 0.1032% (0.27 0.02 11.90) = 0.002% HB2 PRO 93 - HA ARG+ 54 8.96 +/- 0.35 0.094% * 0.3353% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 9.38 +/- 0.34 0.071% * 0.1179% (0.30 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.90 +/- 0.42 0.029% * 0.1032% (0.27 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 16.58 +/- 0.25 0.002% * 0.3353% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 18.15 +/- 0.33 0.001% * 0.3831% (0.99 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 15.37 +/- 0.33 0.004% * 0.1189% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.41 +/- 0.50 0.001% * 0.1032% (0.27 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 24.84 +/- 0.55 0.000% * 0.3353% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 25.17 +/- 0.68 0.000% * 0.2188% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.99 +/- 0.46 0.000% * 0.0952% (0.25 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.75 +/- 0.34 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.98 +/- 0.58 0.000% * 0.0673% (0.17 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 23.66 +/- 0.71 0.000% * 0.0861% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 32.69 +/- 0.61 0.000% * 0.3095% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 27.46 +/- 1.05 0.000% * 0.0596% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 26.10 +/- 0.87 0.000% * 0.0184% (0.05 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 34.42 +/- 3.04 0.000% * 0.0677% (0.18 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 32.26 +/- 2.83 0.000% * 0.0208% (0.05 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 160.0: * O T HG2 ARG+ 54 - HA ARG+ 54 2.70 +/- 0.31 98.940% * 95.7038% (1.00 5.00 160.04) = 99.999% kept HB ILE 56 - HA ARG+ 54 7.21 +/- 0.06 0.338% * 0.1574% (0.41 0.02 0.02) = 0.001% T HB3 PRO 52 - HA ARG+ 54 7.83 +/- 0.03 0.205% * 0.1437% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.69 +/- 0.28 0.238% * 0.1175% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.98 +/- 0.22 0.094% * 0.0984% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 8.58 +/- 0.23 0.122% * 0.0484% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.84 +/- 0.58 0.033% * 0.0442% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.71 +/- 0.37 0.005% * 0.1175% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 19.29 +/- 0.66 0.001% * 0.3534% (0.92 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 13.63 +/- 0.54 0.008% * 0.0442% (0.12 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 16.99 +/- 0.64 0.003% * 0.1178% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 19.28 +/- 0.35 0.001% * 0.3197% (0.84 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 20.32 +/- 0.51 0.001% * 0.3321% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.83 +/- 0.42 0.001% * 0.3820% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 18.31 +/- 1.10 0.001% * 0.1087% (0.28 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.75 +/- 0.62 0.001% * 0.1167% (0.30 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.52 +/- 0.63 0.005% * 0.0206% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 21.09 +/- 0.50 0.001% * 0.1437% (0.38 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 25.22 +/- 0.42 0.000% * 0.3794% (0.99 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 20.94 +/- 0.40 0.001% * 0.1022% (0.27 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 26.51 +/- 0.42 0.000% * 0.3820% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.56 +/- 0.36 0.000% * 0.1137% (0.30 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 26.32 +/- 0.46 0.000% * 0.3694% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 25.26 +/- 0.73 0.000% * 0.0670% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 24.75 +/- 0.44 0.000% * 0.0591% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 20.42 +/- 0.43 0.001% * 0.0182% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 23.02 +/- 0.57 0.000% * 0.0328% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 33.06 +/- 0.42 0.000% * 0.1064% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 1 structures by 0.02 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.983, support = 4.26, residual support = 128.4: * T HD2 ARG+ 54 - HA ARG+ 54 3.53 +/- 0.84 68.826% * 38.6241% (1.00 4.39 160.04) = 77.143% kept HB3 CYS 53 - HA ARG+ 54 4.98 +/- 0.54 15.633% * 33.4497% (0.99 3.83 31.05) = 15.174% kept QB PHE 55 - HA ARG+ 54 5.12 +/- 0.01 9.708% * 27.2477% (0.80 3.87 2.45) = 7.676% kept HB2 PHE 59 - HA LEU 115 5.72 +/- 0.20 5.158% * 0.0285% (0.16 0.02 21.14) = 0.004% HD3 PRO 93 - HA ARG+ 54 9.62 +/- 0.40 0.241% * 0.1579% (0.90 0.02 0.02) = 0.001% HB2 PHE 59 - HA ARG+ 54 10.60 +/- 0.15 0.122% * 0.0926% (0.53 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 9.55 +/- 0.23 0.233% * 0.0434% (0.25 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.68 +/- 0.28 0.044% * 0.0486% (0.28 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 14.64 +/- 0.40 0.019% * 0.0537% (0.30 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 16.17 +/- 0.48 0.011% * 0.0470% (0.27 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 17.00 +/- 0.60 0.006% * 0.0542% (0.31 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 22.90 +/- 0.56 0.001% * 0.1527% (0.87 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 160.0: * O T HA ARG+ 54 - HB2 ARG+ 54 2.80 +/- 0.05 99.974% * 97.8184% (1.00 5.02 160.04) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 15.37 +/- 0.33 0.004% * 0.2362% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 13.39 +/- 1.67 0.012% * 0.0257% (0.07 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 22.12 +/- 0.53 0.000% * 0.2519% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.90 +/- 0.35 0.001% * 0.0682% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.77 +/- 1.65 0.002% * 0.0370% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 17.69 +/- 1.79 0.002% * 0.0301% (0.08 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 28.19 +/- 0.38 0.000% * 0.3817% (0.98 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 19.25 +/- 2.92 0.002% * 0.0169% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 29.77 +/- 0.50 0.000% * 0.2519% (0.65 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 21.72 +/- 3.37 0.001% * 0.0198% (0.05 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 30.61 +/- 0.37 0.000% * 0.1746% (0.45 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 26.33 +/- 1.44 0.000% * 0.0561% (0.14 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 27.46 +/- 1.05 0.000% * 0.0573% (0.15 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 22.83 +/- 1.83 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 25.49 +/- 2.84 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 28.27 +/- 4.11 0.000% * 0.0369% (0.09 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 26.10 +/- 0.87 0.000% * 0.0347% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 26.45 +/- 1.13 0.000% * 0.0370% (0.10 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 31.96 +/- 1.53 0.000% * 0.1083% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 36.86 +/- 0.36 0.000% * 0.2049% (0.53 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 34.42 +/- 3.04 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 28.54 +/- 3.15 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 32.26 +/- 2.83 0.000% * 0.0228% (0.06 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 35.09 +/- 3.11 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 30.53 +/- 0.90 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 36.42 +/- 2.95 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 160.0: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.33 +/- 0.18 96.511% * 97.8319% (1.00 4.80 160.04) = 99.988% kept QB PHE 55 - HB2 ARG+ 54 4.17 +/- 0.25 3.219% * 0.3263% (0.80 0.02 2.45) = 0.011% HB3 CYS 53 - HB2 ARG+ 54 6.82 +/- 0.53 0.240% * 0.4039% (0.99 0.02 31.05) = 0.001% T HD3 PRO 93 - HB2 ARG+ 54 9.80 +/- 0.38 0.020% * 0.3654% (0.90 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 11.64 +/- 0.24 0.007% * 0.2144% (0.53 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 14.92 +/- 0.83 0.002% * 0.0520% (0.13 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 18.26 +/- 3.14 0.001% * 0.0342% (0.08 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 24.89 +/- 0.57 0.000% * 0.3534% (0.87 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 25.07 +/- 1.09 0.000% * 0.0594% (0.15 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 23.90 +/- 0.82 0.000% * 0.0315% (0.08 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 26.29 +/- 0.80 0.000% * 0.0480% (0.12 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 28.19 +/- 0.85 0.000% * 0.0537% (0.13 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 30.65 +/- 1.48 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 32.73 +/- 3.17 0.000% * 0.0390% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 30.08 +/- 2.69 0.000% * 0.0207% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 32.50 +/- 2.53 0.000% * 0.0315% (0.08 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 37.44 +/- 3.47 0.000% * 0.0394% (0.10 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 36.10 +/- 2.85 0.000% * 0.0353% (0.09 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.11, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 160.0: * T HA ARG+ 54 - HD2 ARG+ 54 3.53 +/- 0.84 99.978% * 98.0740% (1.00 4.39 160.04) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 17.00 +/- 0.60 0.013% * 0.2712% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 23.46 +/- 0.56 0.002% * 0.2892% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 19.59 +/- 0.40 0.006% * 0.0783% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 29.24 +/- 1.00 0.000% * 0.4382% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 31.07 +/- 0.75 0.000% * 0.2892% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 31.85 +/- 0.99 0.000% * 0.2004% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 33.54 +/- 1.65 0.000% * 0.1243% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 38.16 +/- 0.94 0.000% * 0.2352% (0.53 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 160.0: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.33 +/- 0.18 99.991% * 97.7557% (1.00 4.80 160.04) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 11.65 +/- 0.58 0.008% * 0.3532% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 18.44 +/- 0.78 0.000% * 0.3532% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 19.74 +/- 0.50 0.000% * 0.4035% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 28.20 +/- 0.99 0.000% * 0.3532% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 28.52 +/- 1.00 0.000% * 0.2305% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 26.57 +/- 1.51 0.000% * 0.0906% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 35.79 +/- 0.89 0.000% * 0.3260% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 30.65 +/- 1.48 0.000% * 0.0628% (0.15 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 37.44 +/- 3.47 0.000% * 0.0713% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.86, 3.34, 43.59 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.74, residual support = 160.0: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.94 +/- 0.11 99.756% * 96.5981% (1.00 4.74 160.04) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 8.81 +/- 0.56 0.154% * 0.1530% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.54 +/- 0.38 0.087% * 0.1676% (0.41 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 21.14 +/- 0.90 0.001% * 0.3762% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 21.38 +/- 0.46 0.001% * 0.3404% (0.84 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 22.29 +/- 0.61 0.001% * 0.3535% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 23.45 +/- 0.70 0.000% * 0.4067% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 22.87 +/- 1.06 0.000% * 0.1530% (0.38 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 28.06 +/- 1.39 0.000% * 0.4040% (0.99 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 29.14 +/- 0.63 0.000% * 0.4067% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 29.32 +/- 0.94 0.000% * 0.3933% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 28.05 +/- 0.91 0.000% * 0.0714% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 28.08 +/- 0.90 0.000% * 0.0629% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 36.24 +/- 0.96 0.000% * 0.1133% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 553 (3.34, 3.34, 43.59 ppm): 1 diagonal assignment: * HD2 ARG+ 54 - HD2 ARG+ 54 (1.00) kept Peak 554 (4.45, 4.45, 60.13 ppm): 2 diagonal assignments: * HA PHE 55 - HA PHE 55 (1.00) kept HA VAL 42 - HA VAL 42 (0.13) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 20.0: * O T QB PHE 55 - HA PHE 55 2.59 +/- 0.01 98.675% * 96.6964% (1.00 3.42 19.98) = 99.994% kept HD2 ARG+ 54 - HA PHE 55 5.67 +/- 0.43 1.019% * 0.4530% (0.80 0.02 2.45) = 0.005% HB3 CYS 53 - HA PHE 55 7.89 +/- 0.34 0.129% * 0.4908% (0.87 0.02 0.02) = 0.001% HB2 PHE 59 - HA PHE 55 7.98 +/- 0.15 0.117% * 0.5074% (0.90 0.02 0.02) = 0.001% HD3 PRO 93 - HA PHE 55 9.61 +/- 0.41 0.040% * 0.5546% (0.98 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 12.50 +/- 0.32 0.008% * 0.1194% (0.21 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.98 +/- 0.38 0.006% * 0.1320% (0.23 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 15.84 +/- 0.17 0.002% * 0.1305% (0.23 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.01 +/- 0.32 0.002% * 0.1331% (0.24 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 22.00 +/- 0.59 0.000% * 0.5607% (0.99 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 16.94 +/- 0.51 0.001% * 0.1155% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 22.79 +/- 0.79 0.000% * 0.1066% (0.19 0.02 0.02) = 0.000% Distance limit 3.07 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 = 3.42, residual support = 20.0: * O T HA PHE 55 - QB PHE 55 2.59 +/- 0.01 98.275% * 98.6269% (1.00 3.42 19.98) = 99.991% kept HA ALA 110 - QB PHE 55 5.17 +/- 0.34 1.719% * 0.5005% (0.87 0.02 0.47) = 0.009% HA GLN 90 - QB PHE 55 14.38 +/- 0.82 0.004% * 0.5459% (0.95 0.02 0.02) = 0.000% T HA VAL 42 - QB PHE 55 16.01 +/- 0.32 0.002% * 0.3267% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.8: * O T HB ILE 56 - HA ILE 56 2.84 +/- 0.03 98.881% * 96.7436% (1.00 4.31 111.83) = 99.997% kept T HB3 PRO 58 - HA ILE 56 6.15 +/- 0.06 0.962% * 0.2185% (0.49 0.02 0.22) = 0.002% HG2 ARG+ 54 - HA ILE 56 8.97 +/- 0.51 0.114% * 0.1846% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.41 +/- 0.55 0.025% * 0.3084% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 14.04 +/- 0.27 0.007% * 0.3431% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.36 +/- 0.37 0.006% * 0.2013% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.40 +/- 0.73 0.002% * 0.2904% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.42 +/- 0.41 0.001% * 0.3260% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 21.26 +/- 0.40 0.001% * 0.3750% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 20.61 +/- 0.36 0.001% * 0.1685% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 20.84 +/- 0.34 0.001% * 0.1531% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 22.97 +/- 0.40 0.000% * 0.2542% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 27.65 +/- 0.45 0.000% * 0.4333% (0.97 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 111.8: * O QG2 ILE 56 - HA ILE 56 2.94 +/- 0.04 99.937% * 97.8241% (1.00 4.46 111.83) = 100.000% kept QB ALA 91 - HA ILE 56 12.17 +/- 1.18 0.028% * 0.3184% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.78 +/- 0.85 0.027% * 0.0868% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 18.51 +/- 0.28 0.002% * 0.4148% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.28 +/- 0.42 0.002% * 0.3184% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.13 +/- 0.52 0.001% * 0.2837% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.95 +/- 0.43 0.001% * 0.1646% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 20.56 +/- 0.90 0.001% * 0.0768% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 22.69 +/- 0.81 0.000% * 0.0976% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.99 +/- 0.63 0.000% * 0.4148% (0.95 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 111.8: * O T QG1 ILE 56 - HA ILE 56 2.27 +/- 0.04 99.981% * 98.4418% (1.00 3.98 111.83) = 100.000% kept HB3 MET 92 - HA ILE 56 9.92 +/- 0.57 0.015% * 0.0980% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.44 +/- 0.27 0.001% * 0.3204% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HA ILE 56 15.55 +/- 0.80 0.001% * 0.2410% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.87 +/- 0.19 0.001% * 0.1528% (0.31 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 21.59 +/- 0.77 0.000% * 0.4854% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 20.47 +/- 0.78 0.000% * 0.2605% (0.53 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.8: * O T HA ILE 56 - HB ILE 56 2.84 +/- 0.03 99.858% * 97.8394% (1.00 4.31 111.83) = 100.000% kept T HA PRO 58 - HB ILE 56 8.82 +/- 0.03 0.112% * 0.1262% (0.28 0.02 0.22) = 0.000% HA ASP- 113 - HB ILE 56 11.13 +/- 0.18 0.028% * 0.2937% (0.65 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 19.34 +/- 0.23 0.001% * 0.4450% (0.98 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.92 +/- 0.22 0.000% * 0.4295% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.54 +/- 0.36 0.001% * 0.1867% (0.41 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 26.05 +/- 0.37 0.000% * 0.4530% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 22.06 +/- 0.29 0.000% * 0.1132% (0.25 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 28.51 +/- 1.13 0.000% * 0.1132% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 564 (1.88, 1.88, 41.57 ppm): 1 diagonal assignment: * HB ILE 56 - HB ILE 56 (1.00) kept Peak 565 (1.27, 1.88, 41.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 111.8: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.00 99.977% * 98.1611% (1.00 5.30 111.83) = 100.000% kept QB ALA 91 - HB ILE 56 9.87 +/- 1.20 0.018% * 0.2691% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 11.65 +/- 0.67 0.004% * 0.0733% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.62 +/- 0.27 0.000% * 0.3506% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 18.99 +/- 0.38 0.000% * 0.2691% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 19.46 +/- 0.50 0.000% * 0.2397% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.69 +/- 0.40 0.000% * 0.1391% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 21.20 +/- 0.98 0.000% * 0.0649% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 23.01 +/- 0.76 0.000% * 0.0825% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.32 +/- 0.70 0.000% * 0.3506% (0.95 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.64, residual support = 111.8: * O T QG1 ILE 56 - HB ILE 56 2.41 +/- 0.03 99.834% * 98.6630% (1.00 4.64 111.83) = 100.000% kept HB3 MET 92 - HB ILE 56 7.19 +/- 0.58 0.159% * 0.0841% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 13.38 +/- 0.31 0.003% * 0.2749% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 14.53 +/- 0.81 0.002% * 0.2068% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.66 +/- 0.21 0.001% * 0.1311% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.76 +/- 0.76 0.000% * 0.4165% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 20.85 +/- 0.72 0.000% * 0.2236% (0.53 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 111.8: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.00 99.811% * 97.3347% (1.00 5.30 111.83) = 100.000% kept HB2 MET 92 - QG2 ILE 56 7.29 +/- 0.47 0.067% * 0.2524% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.24 +/- 0.10 0.064% * 0.1789% (0.49 0.02 0.22) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 7.97 +/- 0.27 0.037% * 0.1511% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 10.22 +/- 0.34 0.008% * 0.2808% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.01 +/- 0.40 0.005% * 0.1647% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.78 +/- 0.50 0.004% * 0.2377% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.58 +/- 0.33 0.001% * 0.2668% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.61 +/- 0.32 0.001% * 0.3069% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.43 +/- 0.38 0.001% * 0.1379% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.56 +/- 0.30 0.000% * 0.2080% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 17.64 +/- 0.29 0.000% * 0.1253% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.87 +/- 0.42 0.000% * 0.3546% (0.97 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.81, residual support = 111.8: * O T QG1 ILE 56 - QG2 ILE 56 2.11 +/- 0.01 99.774% * 98.7089% (1.00 4.81 111.83) = 100.000% kept HB3 MET 92 - QG2 ILE 56 6.02 +/- 0.46 0.207% * 0.0812% (0.20 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 9.98 +/- 0.24 0.009% * 0.2654% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 11.57 +/- 0.74 0.004% * 0.1997% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.07 +/- 0.18 0.005% * 0.1266% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.78 +/- 0.68 0.000% * 0.4022% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 16.19 +/- 0.59 0.001% * 0.2159% (0.53 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 111.8: * O T HA ILE 56 - QG1 ILE 56 2.27 +/- 0.04 99.844% * 97.6621% (1.00 3.98 111.83) = 100.000% kept HA PRO 58 - QG1 ILE 56 6.93 +/- 0.12 0.124% * 0.1366% (0.28 0.02 0.22) = 0.000% T HA ASP- 113 - QG1 ILE 56 8.88 +/- 0.15 0.028% * 0.3178% (0.65 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 15.01 +/- 0.22 0.001% * 0.4816% (0.98 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 17.67 +/- 0.20 0.000% * 0.4647% (0.95 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.35 +/- 0.31 0.001% * 0.2020% (0.41 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.58 +/- 0.33 0.000% * 0.4902% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.32 +/- 0.33 0.000% * 0.1225% (0.25 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 24.14 +/- 0.93 0.000% * 0.1225% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.64, residual support = 111.8: * O T HB ILE 56 - QG1 ILE 56 2.41 +/- 0.03 99.724% * 96.9709% (1.00 4.64 111.83) = 99.999% kept HB3 PRO 58 - QG1 ILE 56 6.98 +/- 0.10 0.170% * 0.2033% (0.49 0.02 0.22) = 0.000% HB2 MET 92 - QG1 ILE 56 8.73 +/- 0.37 0.046% * 0.2869% (0.69 0.02 0.02) = 0.000% T QB LYS+ 106 - QG1 ILE 56 10.24 +/- 0.24 0.017% * 0.3192% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 9.93 +/- 0.47 0.022% * 0.1717% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.66 +/- 0.38 0.014% * 0.1872% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.83 +/- 0.70 0.003% * 0.2702% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 16.16 +/- 0.34 0.001% * 0.3033% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.75 +/- 0.33 0.001% * 0.3488% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.96 +/- 0.34 0.001% * 0.1567% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 19.47 +/- 0.35 0.000% * 0.2364% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 18.31 +/- 0.35 0.001% * 0.1425% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 23.13 +/- 0.39 0.000% * 0.4030% (0.97 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.81, residual support = 111.8: * O T QG2 ILE 56 - QG1 ILE 56 2.11 +/- 0.01 99.968% * 97.9789% (1.00 4.81 111.83) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.51 +/- 1.13 0.020% * 0.2958% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 10.21 +/- 0.79 0.009% * 0.0806% (0.20 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 15.29 +/- 0.25 0.001% * 0.3853% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.35 +/- 0.32 0.001% * 0.2958% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.39 +/- 0.48 0.000% * 0.2635% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.60 +/- 0.41 0.000% * 0.1529% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 17.40 +/- 0.78 0.000% * 0.0713% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.51 +/- 0.63 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.25 +/- 0.59 0.000% * 0.3853% (0.95 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 576 (1.72, 1.72, 31.79 ppm): 1 diagonal assignment: * QG1 ILE 56 - QG1 ILE 56 (1.00) kept Peak 583 (4.41, 3.81, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.884, support = 6.26, residual support = 123.6: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 43.231% * 91.5453% (0.95 6.70 135.87) = 90.920% kept HA ILE 56 - HD2 PRO 58 3.62 +/- 0.10 56.620% * 6.9805% (0.26 1.84 0.22) = 9.080% kept HA THR 46 - HD2 PRO 58 10.08 +/- 0.19 0.123% * 0.1656% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 14.10 +/- 0.25 0.016% * 0.1437% (0.50 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.60 +/- 0.22 0.002% * 0.2725% (0.94 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.88 +/- 0.38 0.004% * 0.1025% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.20 +/- 0.33 0.001% * 0.2635% (0.91 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 25.42 +/- 1.33 0.001% * 0.2725% (0.94 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 23.16 +/- 0.25 0.001% * 0.0421% (0.15 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.45 +/- 0.55 0.000% * 0.1437% (0.50 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.08 +/- 0.35 0.000% * 0.0681% (0.24 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.9: * O T HB2 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 99.844% * 99.3473% (0.95 6.62 135.87) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 12.57 +/- 0.41 0.051% * 0.1700% (0.54 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 11.21 +/- 0.23 0.099% * 0.0463% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 17.96 +/- 0.26 0.006% * 0.2181% (0.69 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 28.12 +/- 0.52 0.000% * 0.1347% (0.42 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 29.45 +/- 0.30 0.000% * 0.0835% (0.26 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 0.0199, residual support = 121.7: * O T HB3 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 88.230% * 12.9891% (0.79 0.02 135.87) = 89.523% kept HB ILE 56 - HD2 PRO 58 5.94 +/- 0.10 9.907% * 12.9891% (0.79 0.02 0.22) = 10.052% kept HG2 ARG+ 54 - HD2 PRO 58 7.98 +/- 0.33 1.740% * 2.3994% (0.15 0.02 0.02) = 0.326% HB2 MET 92 - HD2 PRO 58 14.04 +/- 0.75 0.061% * 15.0076% (0.91 0.02 0.02) = 0.071% QB LYS+ 106 - HD2 PRO 58 16.68 +/- 0.29 0.020% * 6.3931% (0.39 0.02 0.02) = 0.010% T HB3 GLN 30 - HD2 PRO 58 21.53 +/- 0.44 0.004% * 15.5508% (0.95 0.02 0.02) = 0.005% HB3 ASP- 105 - HD2 PRO 58 16.69 +/- 0.35 0.020% * 2.7234% (0.17 0.02 0.02) = 0.004% HB3 GLN 90 - HD2 PRO 58 19.70 +/- 0.62 0.008% * 4.7997% (0.29 0.02 0.02) = 0.003% QB LYS+ 81 - HD2 PRO 58 20.63 +/- 0.40 0.006% * 5.8364% (0.36 0.02 0.02) = 0.003% T HB3 LYS+ 38 - HD2 PRO 58 28.38 +/- 0.42 0.001% * 14.7104% (0.89 0.02 0.02) = 0.001% QB LYS+ 33 - HD2 PRO 58 22.99 +/- 0.46 0.003% * 3.8776% (0.24 0.02 0.02) = 0.001% HG3 MET 11 - HD2 PRO 58 30.68 +/- 2.51 0.001% * 2.7234% (0.17 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 20 structures by 0.24 A, eliminated. Peak unassigned. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.9: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.751% * 98.8029% (0.95 6.62 135.87) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 9.86 +/- 0.22 0.067% * 0.2987% (0.95 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.38 +/- 0.32 0.181% * 0.0922% (0.29 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 20.10 +/- 0.48 0.001% * 0.1121% (0.36 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 23.74 +/- 0.93 0.000% * 0.2961% (0.94 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 30.40 +/- 2.84 0.000% * 0.2928% (0.93 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 25.53 +/- 0.41 0.000% * 0.0591% (0.19 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 25.02 +/- 0.91 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.9: * O T HB2 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.995% * 99.2784% (1.00 5.98 135.87) = 100.000% kept T HB2 GLN 116 - HA PRO 58 13.26 +/- 0.44 0.003% * 0.1880% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 16.79 +/- 0.24 0.001% * 0.2411% (0.73 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.47 +/- 0.24 0.002% * 0.0512% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 26.44 +/- 0.49 0.000% * 0.1489% (0.45 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.76 +/- 0.31 0.000% * 0.0923% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.23, residual support = 135.9: * O T HB3 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.883% * 97.8941% (0.84 6.23 135.87) = 100.000% kept T HB ILE 56 - HA PRO 58 8.82 +/- 0.03 0.088% * 0.3144% (0.84 0.02 0.22) = 0.000% HG2 ARG+ 54 - HA PRO 58 11.36 +/- 0.34 0.020% * 0.0581% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.76 +/- 0.70 0.002% * 0.3632% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 17.02 +/- 0.34 0.002% * 0.1547% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 20.01 +/- 0.48 0.001% * 0.3764% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 15.99 +/- 0.31 0.003% * 0.0659% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 21.85 +/- 0.34 0.000% * 0.1413% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 25.97 +/- 0.44 0.000% * 0.3560% (0.95 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.72 +/- 0.60 0.000% * 0.1162% (0.31 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 21.08 +/- 0.51 0.000% * 0.0939% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 27.34 +/- 2.41 0.000% * 0.0659% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.9: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.617% * 98.6772% (1.00 5.98 135.87) = 99.999% kept HB2 PRO 93 - HA PRO 58 10.66 +/- 0.26 0.270% * 0.1019% (0.31 0.02 0.02) = 0.000% T HG3 PRO 52 - HA PRO 58 12.96 +/- 0.24 0.083% * 0.3301% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.53 +/- 0.54 0.020% * 0.1239% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 20.76 +/- 0.92 0.005% * 0.3272% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 27.04 +/- 2.75 0.001% * 0.3235% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 24.08 +/- 0.40 0.002% * 0.0653% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 24.97 +/- 0.84 0.002% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 135.9: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.459% * 99.1897% (0.95 6.70 135.87) = 99.999% kept HB2 CYS 53 - HA PRO 58 9.24 +/- 0.73 0.537% * 0.1067% (0.34 0.02 0.02) = 0.001% HA VAL 83 - HA PRO 58 24.11 +/- 0.39 0.002% * 0.3066% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 25.46 +/- 0.31 0.001% * 0.3100% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.86 +/- 0.33 0.001% * 0.0870% (0.28 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.9: * O T HA PRO 58 - HB2 PRO 58 2.30 +/- 0.00 99.792% * 98.1366% (1.00 5.98 135.87) = 100.000% kept HA ILE 56 - HB2 PRO 58 6.49 +/- 0.08 0.201% * 0.0913% (0.28 0.02 0.22) = 0.000% HA GLN 17 - HB2 PRO 58 12.82 +/- 0.22 0.003% * 0.1727% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.14 +/- 0.19 0.003% * 0.1991% (0.61 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.59 +/- 0.22 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 16.15 +/- 0.49 0.001% * 0.1232% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 21.28 +/- 0.34 0.000% * 0.3168% (0.97 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.93 +/- 1.39 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 28.08 +/- 0.58 0.000% * 0.1727% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 23.54 +/- 0.27 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 27.49 +/- 0.34 0.000% * 0.0819% (0.25 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.24, residual support = 135.9: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.993% * 96.9354% (0.84 4.24 135.87) = 100.000% kept HB ILE 56 - HB2 PRO 58 9.17 +/- 0.08 0.005% * 0.4575% (0.84 0.02 0.22) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 10.51 +/- 0.38 0.002% * 0.0845% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.44 +/- 0.72 0.000% * 0.5286% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 18.33 +/- 0.29 0.000% * 0.2252% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 22.30 +/- 0.48 0.000% * 0.5477% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 17.59 +/- 0.31 0.000% * 0.0959% (0.18 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.20 +/- 0.38 0.000% * 0.2056% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 22.90 +/- 0.62 0.000% * 0.1690% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 28.07 +/- 0.47 0.000% * 0.5181% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 23.12 +/- 0.51 0.000% * 0.1366% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 28.94 +/- 2.49 0.000% * 0.0959% (0.18 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 135.9: * O T HG2 PRO 58 - HB2 PRO 58 2.96 +/- 0.00 99.958% * 98.0356% (1.00 4.00 135.87) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 13.37 +/- 0.22 0.012% * 0.4902% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.64 +/- 0.30 0.027% * 0.1513% (0.31 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 18.17 +/- 0.53 0.002% * 0.1840% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 22.68 +/- 0.97 0.001% * 0.4858% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 28.64 +/- 2.81 0.000% * 0.4805% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 26.13 +/- 0.40 0.000% * 0.0970% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 26.99 +/- 0.85 0.000% * 0.0756% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.9: * O T HD2 PRO 58 - HB2 PRO 58 3.53 +/- 0.00 99.685% * 99.1789% (0.95 6.62 135.87) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 9.44 +/- 0.77 0.314% * 0.1081% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 26.02 +/- 0.39 0.001% * 0.3107% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 27.61 +/- 0.32 0.000% * 0.3142% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 27.01 +/- 0.35 0.001% * 0.0881% (0.28 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.23, residual support = 135.9: * O T HA PRO 58 - HB3 PRO 58 2.73 +/- 0.00 99.216% * 98.2097% (0.84 6.23 135.87) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.15 +/- 0.06 0.763% * 0.0877% (0.23 0.02 0.22) = 0.001% HA GLN 17 - HB3 PRO 58 13.01 +/- 0.23 0.009% * 0.1659% (0.44 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 13.57 +/- 0.14 0.007% * 0.1913% (0.51 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 14.59 +/- 0.49 0.004% * 0.1184% (0.31 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.70 +/- 0.24 0.001% * 0.3147% (0.83 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 20.47 +/- 0.38 0.001% * 0.3044% (0.81 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 24.17 +/- 1.27 0.000% * 0.3147% (0.83 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.59 +/- 0.56 0.000% * 0.1659% (0.44 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 22.75 +/- 0.30 0.000% * 0.0487% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 26.94 +/- 0.35 0.000% * 0.0786% (0.21 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.24, residual support = 135.9: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.998% * 98.9849% (0.84 4.24 135.87) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 11.56 +/- 0.51 0.001% * 0.2645% (0.47 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 17.62 +/- 0.30 0.000% * 0.3392% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 15.10 +/- 0.26 0.000% * 0.0721% (0.13 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 27.66 +/- 0.58 0.000% * 0.2094% (0.37 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 31.30 +/- 0.28 0.000% * 0.1299% (0.23 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.24, residual support = 135.9: * O T HG2 PRO 58 - HB3 PRO 58 2.31 +/- 0.00 99.991% * 98.1438% (0.84 4.24 135.87) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 13.78 +/- 0.25 0.002% * 0.4632% (0.84 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.80 +/- 0.30 0.006% * 0.1430% (0.26 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.69 +/- 0.44 0.000% * 0.1738% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 23.01 +/- 0.92 0.000% * 0.4591% (0.83 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 28.81 +/- 2.76 0.000% * 0.4540% (0.82 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 26.04 +/- 0.36 0.000% * 0.0917% (0.17 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 27.28 +/- 0.88 0.000% * 0.0715% (0.13 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.1, residual support = 135.9: * O T HD2 PRO 58 - HB3 PRO 58 4.12 +/- 0.00 99.579% * 99.2342% (0.79 7.10 135.87) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.44 +/- 0.72 0.416% * 0.1008% (0.28 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 26.02 +/- 0.36 0.002% * 0.2898% (0.82 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 26.89 +/- 0.33 0.001% * 0.2930% (0.83 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 26.31 +/- 0.39 0.001% * 0.0822% (0.23 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.999, support = 5.97, residual support = 135.7: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 51.932% * 96.4257% (1.00 5.98 135.87) = 99.896% kept HA ILE 56 - HG2 PRO 58 4.27 +/- 0.09 33.964% * 0.0897% (0.28 0.02 0.22) = 0.061% HA THR 46 - HG3 PRO 52 5.02 +/- 0.28 13.312% * 0.1584% (0.49 0.02 0.02) = 0.042% HA ILE 56 - HG3 PRO 52 8.29 +/- 0.32 0.643% * 0.0726% (0.23 0.02 0.02) = 0.001% T HA PRO 58 - HG3 PRO 52 12.96 +/- 0.24 0.043% * 0.2611% (0.81 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.46 +/- 0.14 0.055% * 0.1956% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.66 +/- 0.24 0.021% * 0.1697% (0.53 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.70 +/- 0.45 0.014% * 0.1211% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.25 +/- 0.25 0.003% * 0.3218% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 21.14 +/- 0.39 0.002% * 0.3113% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 20.09 +/- 0.45 0.003% * 0.1374% (0.43 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 23.57 +/- 0.24 0.001% * 0.2520% (0.78 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 24.30 +/- 0.40 0.001% * 0.2605% (0.81 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 25.96 +/- 1.24 0.001% * 0.3218% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.02 +/- 0.44 0.001% * 0.0980% (0.30 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 30.62 +/- 1.45 0.000% * 0.2605% (0.81 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 23.25 +/- 0.30 0.001% * 0.0498% (0.15 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.70 +/- 0.54 0.000% * 0.1697% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 24.51 +/- 0.30 0.001% * 0.0403% (0.12 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 27.55 +/- 0.36 0.000% * 0.0804% (0.25 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 31.08 +/- 0.41 0.000% * 0.1374% (0.43 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 27.80 +/- 0.30 0.000% * 0.0651% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 5.62, residual support = 191.2: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 95.837% * 15.4676% (0.12 5.99 204.09) = 81.180% kept * O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 4.159% * 82.6251% (1.00 4.00 135.87) = 18.820% kept HB2 GLN 116 - HG2 PRO 58 10.53 +/- 0.50 0.002% * 0.2339% (0.57 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 13.37 +/- 0.22 0.000% * 0.3345% (0.81 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 13.21 +/- 0.28 0.001% * 0.0637% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 17.74 +/- 0.32 0.000% * 0.3000% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.50 +/- 0.46 0.000% * 0.1894% (0.46 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.50 +/- 0.32 0.000% * 0.2429% (0.59 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 28.13 +/- 0.61 0.000% * 0.1852% (0.45 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 26.65 +/- 0.49 0.000% * 0.0930% (0.23 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 29.01 +/- 0.51 0.000% * 0.1499% (0.36 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.50 +/- 0.26 0.000% * 0.1149% (0.28 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.24, residual support = 135.9: * O T HB3 PRO 58 - HG2 PRO 58 2.31 +/- 0.00 97.217% * 94.2481% (0.84 4.24 135.87) = 99.988% kept HB2 MET 92 - HG3 PRO 52 5.58 +/- 1.00 2.218% * 0.4161% (0.78 0.02 0.02) = 0.010% HB ILE 56 - HG3 PRO 52 5.95 +/- 0.45 0.367% * 0.3601% (0.68 0.02 0.02) = 0.001% HB ILE 56 - HG2 PRO 58 7.07 +/- 0.09 0.117% * 0.4448% (0.84 0.02 0.22) = 0.001% HG2 ARG+ 54 - HG3 PRO 52 8.17 +/- 0.16 0.049% * 0.0665% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.97 +/- 0.46 0.016% * 0.0822% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.50 +/- 0.60 0.007% * 0.1331% (0.25 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 13.78 +/- 0.25 0.002% * 0.3601% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 15.61 +/- 0.60 0.001% * 0.5139% (0.97 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.01 +/- 0.62 0.002% * 0.1618% (0.30 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.93 +/- 0.47 0.001% * 0.1772% (0.33 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 16.76 +/- 0.25 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 16.23 +/- 0.35 0.001% * 0.0933% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 21.62 +/- 0.34 0.000% * 0.4311% (0.81 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.83 +/- 0.45 0.000% * 0.5325% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 18.04 +/- 0.46 0.000% * 0.0755% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.51 +/- 0.70 0.000% * 0.1644% (0.31 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.67 +/- 0.37 0.000% * 0.1999% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 28.27 +/- 0.50 0.000% * 0.5037% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.84 +/- 0.48 0.000% * 0.1328% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.18 +/- 0.32 0.000% * 0.1075% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 30.99 +/- 0.33 0.000% * 0.4078% (0.77 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 31.03 +/- 2.42 0.000% * 0.0933% (0.18 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 36.20 +/- 2.82 0.000% * 0.0755% (0.14 0.02 0.02) = 0.000% Distance limit 2.70 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): 10 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.9: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 97.697% * 98.2869% (0.95 6.62 135.87) = 99.998% kept HB2 CYS 53 - HG3 PRO 52 5.72 +/- 0.56 2.125% * 0.0867% (0.28 0.02 48.87) = 0.002% T HD2 PRO 58 - HG3 PRO 52 9.86 +/- 0.22 0.065% * 0.2406% (0.77 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.18 +/- 0.65 0.110% * 0.1072% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 18.50 +/- 0.43 0.001% * 0.2493% (0.79 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 25.42 +/- 0.36 0.000% * 0.3079% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 27.38 +/- 0.34 0.000% * 0.3113% (0.99 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 27.85 +/- 0.53 0.000% * 0.2521% (0.80 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 27.10 +/- 0.39 0.000% * 0.0873% (0.28 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 28.89 +/- 0.25 0.000% * 0.0707% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.99, residual support = 56.1: * O T HB2 PHE 59 - HA PHE 59 2.42 +/- 0.04 99.950% * 97.6083% (1.00 2.99 56.05) = 100.000% kept QB PHE 55 - HA PHE 59 9.19 +/- 0.11 0.033% * 0.5852% (0.90 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 12.73 +/- 0.53 0.005% * 0.5450% (0.84 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 12.20 +/- 0.52 0.006% * 0.3957% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.87 +/- 0.31 0.003% * 0.5225% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.98 +/- 1.00 0.003% * 0.3433% (0.53 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.96, residual support = 56.1: * O T HB3 PHE 59 - HA PHE 59 3.05 +/- 0.02 99.999% * 99.7741% (1.00 3.96 56.05) = 100.000% kept HB3 TRP 49 - HA PHE 59 20.70 +/- 0.23 0.001% * 0.2259% (0.45 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.99, residual support = 56.1: * O T HA PHE 59 - HB2 PHE 59 2.42 +/- 0.04 99.977% * 98.9308% (1.00 2.99 56.05) = 100.000% kept HA ASP- 113 - HB2 PHE 59 9.84 +/- 0.24 0.022% * 0.3744% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 19.79 +/- 0.39 0.000% * 0.4278% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 19.52 +/- 0.33 0.000% * 0.1649% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 24.20 +/- 0.40 0.000% * 0.1020% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.1: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.7400% (1.00 3.44 56.05) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 19.43 +/- 0.38 0.000% * 0.2600% (0.45 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 56.1: * O T HA PHE 59 - HB3 PHE 59 3.05 +/- 0.02 99.948% * 99.1901% (1.00 3.96 56.05) = 100.000% kept HA ASP- 113 - HB3 PHE 59 10.92 +/- 0.23 0.047% * 0.2836% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 18.61 +/- 0.40 0.002% * 0.3241% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 18.81 +/- 0.39 0.002% * 0.1249% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.27 +/- 0.42 0.001% * 0.0773% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.1: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.974% * 97.9133% (1.00 3.44 56.05) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.23 +/- 0.17 0.020% * 0.5105% (0.90 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 10.01 +/- 0.42 0.003% * 0.3453% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 10.90 +/- 0.30 0.002% * 0.4558% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.69 +/- 0.83 0.001% * 0.2995% (0.53 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.73 +/- 0.50 0.000% * 0.4755% (0.84 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T HB2 PHE 60 - HA PHE 60 3.02 +/- 0.14 99.993% * 99.5069% (1.00 4.00 70.23) = 100.000% kept HB2 TRP 87 - HA PHE 60 15.06 +/- 0.34 0.007% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T HB3 PHE 60 - HA PHE 60 2.65 +/- 0.18 99.963% * 98.9080% (1.00 4.00 70.23) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.46 +/- 0.18 0.029% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.68 +/- 0.89 0.006% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 16.30 +/- 0.58 0.002% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 20.95 +/- 0.68 0.000% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T HA PHE 60 - HB2 PHE 60 3.02 +/- 0.14 99.923% * 99.2051% (1.00 4.00 70.23) = 100.000% kept HB THR 94 - HB2 PHE 60 10.94 +/- 0.46 0.044% * 0.1104% (0.22 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.64 +/- 0.46 0.012% * 0.3009% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.72 +/- 0.18 0.008% * 0.1692% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.83 +/- 0.50 0.005% * 0.1379% (0.28 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.68 +/- 0.26 0.008% * 0.0765% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.999% * 98.9080% (1.00 4.00 70.23) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 12.41 +/- 0.46 0.001% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 14.85 +/- 0.81 0.000% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 15.44 +/- 0.59 0.000% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 21.90 +/- 0.84 0.000% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T HA PHE 60 - HB3 PHE 60 2.65 +/- 0.18 99.947% * 99.2051% (1.00 4.00 70.23) = 100.000% kept HB THR 94 - HB3 PHE 60 10.01 +/- 0.70 0.035% * 0.1104% (0.22 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 12.77 +/- 0.60 0.008% * 0.3009% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 14.88 +/- 0.17 0.003% * 0.1692% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.09 +/- 0.53 0.003% * 0.1379% (0.28 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.85 +/- 0.23 0.003% * 0.0765% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.2: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.5069% (1.00 4.00 70.23) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 14.07 +/- 0.72 0.000% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 18.0: * O T QB ALA 61 - HA ALA 61 2.13 +/- 0.01 99.905% * 93.9383% (1.00 2.21 17.97) = 99.999% kept QG LYS+ 66 - HA ALA 61 7.90 +/- 0.83 0.047% * 0.7091% (0.84 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.39 +/- 0.72 0.016% * 0.8192% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 11.35 +/- 0.47 0.005% * 0.7364% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 9.60 +/- 0.51 0.013% * 0.2360% (0.28 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.93 +/- 0.31 0.003% * 0.7836% (0.92 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 11.32 +/- 0.33 0.005% * 0.5492% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.47 +/- 0.63 0.004% * 0.1680% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 12.94 +/- 1.10 0.002% * 0.1680% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.65 +/- 0.97 0.000% * 0.8030% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 16.39 +/- 0.85 0.001% * 0.2620% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.90 +/- 0.85 0.000% * 0.3806% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.10 +/- 1.36 0.000% * 0.4466% (0.53 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 18.0: * O T HA ALA 61 - QB ALA 61 2.13 +/- 0.01 99.564% * 96.5613% (1.00 2.21 17.97) = 99.998% kept HD3 PRO 58 - QB ALA 61 5.67 +/- 0.13 0.284% * 0.3912% (0.45 0.02 1.04) = 0.001% HD3 PRO 58 - QB ALA 110 6.41 +/- 0.19 0.137% * 0.2895% (0.33 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 11.04 +/- 0.45 0.005% * 0.8254% (0.95 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.93 +/- 0.31 0.003% * 0.6457% (0.74 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 11.93 +/- 0.26 0.003% * 0.1943% (0.22 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.53 +/- 0.31 0.002% * 0.1438% (0.16 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.26 +/- 0.43 0.000% * 0.6108% (0.70 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.72 +/- 0.31 0.000% * 0.1943% (0.22 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.26 +/- 0.36 0.000% * 0.1438% (0.16 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.83 +/- 0.19 99.998% * 99.6240% (1.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 17.20 +/- 0.36 0.002% * 0.3760% (0.57 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.86 +/- 0.17 99.998% * 98.2309% (0.98 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 18.24 +/- 0.36 0.002% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 25.31 +/- 1.98 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.84 +/- 1.03 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 27.19 +/- 0.50 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.83 +/- 0.19 99.984% * 98.8355% (1.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 12.73 +/- 0.77 0.016% * 0.3730% (0.57 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.33 +/- 0.27 0.000% * 0.6082% (0.92 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 28.19 +/- 0.41 0.000% * 0.1832% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 98.2309% (0.98 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 17.35 +/- 0.78 0.000% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 26.39 +/- 1.95 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 26.60 +/- 0.70 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 26.94 +/- 0.95 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.86 +/- 0.17 99.983% * 98.8355% (0.98 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 12.62 +/- 0.61 0.016% * 0.3730% (0.55 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.32 +/- 0.34 0.000% * 0.6082% (0.90 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 28.15 +/- 0.36 0.000% * 0.1832% (0.27 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.6240% (0.98 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 15.52 +/- 0.46 0.000% * 0.3760% (0.55 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 242.8: * O T HB2 LEU 63 - HA LEU 63 2.97 +/- 0.06 99.811% * 97.4956% (1.00 6.28 242.78) = 99.999% kept HB3 ASP- 44 - HA LEU 63 9.55 +/- 0.39 0.094% * 0.3043% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 10.38 +/- 0.51 0.057% * 0.2784% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 13.94 +/- 0.51 0.010% * 0.2486% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 14.00 +/- 0.30 0.009% * 0.2008% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 15.45 +/- 0.58 0.005% * 0.1757% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 18.00 +/- 0.35 0.002% * 0.2593% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 17.81 +/- 0.26 0.002% * 0.2132% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 20.50 +/- 0.47 0.001% * 0.2784% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 15.36 +/- 0.40 0.005% * 0.0479% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 21.42 +/- 1.38 0.001% * 0.3043% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 20.40 +/- 0.52 0.001% * 0.1392% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 18.43 +/- 0.34 0.002% * 0.0544% (0.18 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.8: * O T HB3 LEU 63 - HA LEU 63 2.56 +/- 0.16 98.871% * 99.1436% (1.00 5.98 242.78) = 99.998% kept QD1 LEU 123 - HA LEU 63 6.01 +/- 0.65 0.687% * 0.1131% (0.34 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 6.62 +/- 0.33 0.375% * 0.1878% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.99 +/- 0.24 0.058% * 0.2278% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 12.43 +/- 0.49 0.008% * 0.1131% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 16.30 +/- 0.21 0.002% * 0.2145% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.8: * O T HG LEU 63 - HA LEU 63 2.76 +/- 0.32 99.906% * 99.3739% (1.00 5.98 242.78) = 100.000% kept QG1 VAL 107 - HA LEU 63 9.31 +/- 0.28 0.087% * 0.0513% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 14.46 +/- 0.45 0.007% * 0.2540% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.39 +/- 0.38 0.001% * 0.3208% (0.97 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 5.68, residual support = 242.8: T QD2 LEU 63 - HA LEU 63 2.31 +/- 0.32 94.736% * 35.9718% (0.57 5.69 242.78) = 91.408% kept * T QD1 LEU 63 - HA LEU 63 3.86 +/- 0.11 5.062% * 63.2733% (1.00 5.66 242.78) = 8.591% kept QD2 LEU 115 - HA LEU 63 6.93 +/- 0.23 0.185% * 0.1867% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 63 10.71 +/- 0.44 0.012% * 0.1265% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.57 +/- 0.31 0.004% * 0.2235% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 18.37 +/- 0.65 0.000% * 0.1790% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 19.30 +/- 0.47 0.000% * 0.0391% (0.18 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.971, support = 5.52, residual support = 235.7: * T QD2 LEU 63 - HA LEU 63 2.31 +/- 0.32 94.737% * 63.5937% (1.00 5.69 242.78) = 97.075% kept T QD1 LEU 63 - HA LEU 63 3.86 +/- 0.11 5.062% * 35.8544% (0.57 5.66 242.78) = 2.925% QD2 LEU 115 - HA LEU 63 6.93 +/- 0.23 0.185% * 0.0558% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.51 +/- 0.35 0.007% * 0.1357% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.57 +/- 0.31 0.004% * 0.1267% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 13.19 +/- 0.36 0.003% * 0.0920% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 17.46 +/- 1.25 0.001% * 0.0920% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 18.37 +/- 0.65 0.000% * 0.0498% (0.22 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 242.8: * O T HA LEU 63 - HB2 LEU 63 2.97 +/- 0.06 99.998% * 99.6385% (1.00 6.28 242.78) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 20.42 +/- 0.73 0.001% * 0.2424% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 19.59 +/- 0.44 0.001% * 0.1191% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.8: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.938% * 99.1887% (1.00 6.31 242.78) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 7.07 +/- 0.50 0.025% * 0.2158% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.31 +/- 0.32 0.020% * 0.1779% (0.57 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 7.91 +/- 0.74 0.015% * 0.1072% (0.34 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 11.72 +/- 0.71 0.001% * 0.1072% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 14.50 +/- 0.21 0.000% * 0.2032% (0.65 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.8: * O T HG LEU 63 - HB2 LEU 63 2.65 +/- 0.16 99.843% * 99.4069% (1.00 6.31 242.78) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 8.00 +/- 0.40 0.149% * 0.0486% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 13.34 +/- 0.72 0.007% * 0.2406% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.42 +/- 0.50 0.001% * 0.3039% (0.97 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 6.22, residual support = 242.8: * O T QD1 LEU 63 - HB2 LEU 63 2.24 +/- 0.11 84.727% * 63.4086% (1.00 6.22 242.78) = 90.854% kept O T QD2 LEU 63 - HB2 LEU 63 3.09 +/- 0.25 15.063% * 35.9028% (0.57 6.22 242.78) = 9.146% kept QD2 LEU 115 - HB2 LEU 63 6.33 +/- 0.54 0.195% * 0.1703% (0.84 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 63 10.92 +/- 0.55 0.007% * 0.2039% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.74 +/- 0.41 0.007% * 0.1154% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 16.17 +/- 0.77 0.001% * 0.1633% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 17.21 +/- 0.60 0.000% * 0.0357% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.57, 1.34, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.67, support = 6.22, residual support = 242.8: O T QD1 LEU 63 - HB2 LEU 63 2.24 +/- 0.11 84.720% * 35.9648% (0.57 6.22 242.78) = 76.100% kept * O T QD2 LEU 63 - HB2 LEU 63 3.09 +/- 0.25 15.062% * 63.5313% (1.00 6.22 242.78) = 23.899% kept QD2 LEU 115 - HB2 LEU 63 6.33 +/- 0.54 0.195% * 0.0509% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.09 +/- 0.54 0.011% * 0.1239% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.92 +/- 0.55 0.007% * 0.1157% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.68 +/- 0.47 0.004% * 0.0840% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.23 +/- 1.26 0.001% * 0.0840% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 16.17 +/- 0.77 0.001% * 0.0455% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.8: * O T HA LEU 63 - HB3 LEU 63 2.56 +/- 0.16 99.999% * 99.6203% (1.00 5.98 242.78) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 18.48 +/- 0.63 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 21.25 +/- 0.85 0.000% * 0.2547% (0.76 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.8: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.979% * 97.5083% (1.00 6.31 242.78) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 7.66 +/- 0.55 0.016% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.68 +/- 0.66 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 11.61 +/- 0.80 0.001% * 0.2473% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.63 +/- 0.37 0.001% * 0.1998% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.90 +/- 0.82 0.000% * 0.1749% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 15.94 +/- 0.49 0.000% * 0.2122% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.87 +/- 0.66 0.000% * 0.2580% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.36 +/- 0.46 0.001% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 18.31 +/- 0.97 0.000% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 19.22 +/- 1.60 0.000% * 0.3027% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.96 +/- 0.83 0.000% * 0.1385% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 16.56 +/- 0.38 0.000% * 0.0541% (0.18 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 242.8: * O T HG LEU 63 - HB3 LEU 63 2.93 +/- 0.21 99.727% * 99.3761% (1.00 6.00 242.78) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 8.03 +/- 0.40 0.264% * 0.0511% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.43 +/- 0.79 0.008% * 0.2532% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 18.47 +/- 0.72 0.002% * 0.3197% (0.97 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 5.92, residual support = 242.8: * O T QD1 LEU 63 - HB3 LEU 63 2.49 +/- 0.11 43.700% * 63.3891% (1.00 5.92 242.78) = 57.885% kept O T QD2 LEU 63 - HB3 LEU 63 2.42 +/- 0.33 56.160% * 35.8874% (0.57 5.92 242.78) = 42.115% kept QD2 LEU 115 - HB3 LEU 63 6.91 +/- 0.68 0.119% * 0.1789% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.49 +/- 0.52 0.014% * 0.1213% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.79 +/- 0.79 0.007% * 0.2142% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.57 +/- 0.95 0.001% * 0.1715% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 17.33 +/- 0.80 0.000% * 0.0375% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.92, residual support = 242.8: * O T QD2 LEU 63 - HB3 LEU 63 2.42 +/- 0.33 56.157% * 63.5122% (1.00 5.92 242.78) = 69.418% kept O T QD1 LEU 63 - HB3 LEU 63 2.49 +/- 0.11 43.698% * 35.9583% (0.57 5.92 242.78) = 30.582% kept QD2 LEU 115 - HB3 LEU 63 6.91 +/- 0.68 0.119% * 0.0535% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 9.61 +/- 0.77 0.014% * 0.1302% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.79 +/- 0.79 0.007% * 0.1215% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 11.21 +/- 0.63 0.005% * 0.0882% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 15.67 +/- 1.32 0.001% * 0.0882% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.57 +/- 0.95 0.001% * 0.0478% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.8: * O T HA LEU 63 - HG LEU 63 2.76 +/- 0.32 99.998% * 99.6203% (1.00 5.98 242.78) = 100.000% kept HB2 HIS 22 - HG LEU 63 22.24 +/- 1.01 0.001% * 0.2547% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HG LEU 63 19.96 +/- 0.91 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.8: * O T HB2 LEU 63 - HG LEU 63 2.65 +/- 0.16 99.791% * 97.5083% (1.00 6.31 242.78) = 99.999% kept HB3 ASP- 44 - HG LEU 63 8.01 +/- 0.65 0.151% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 11.46 +/- 0.66 0.019% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.96 +/- 0.57 0.012% * 0.1998% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.93 +/- 0.94 0.010% * 0.2473% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.72 +/- 0.60 0.002% * 0.2580% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 15.51 +/- 0.92 0.003% * 0.1749% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 16.38 +/- 0.37 0.002% * 0.2122% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 13.68 +/- 0.43 0.006% * 0.0477% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 20.12 +/- 1.39 0.001% * 0.3027% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 20.02 +/- 1.02 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 16.75 +/- 0.33 0.002% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.77 +/- 1.12 0.001% * 0.1385% (0.45 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 242.8: * O T HB3 LEU 63 - HG LEU 63 2.93 +/- 0.21 98.305% * 99.1466% (1.00 6.00 242.78) = 99.997% kept QD1 LEU 123 - HG LEU 63 6.43 +/- 0.55 0.962% * 0.1127% (0.34 0.02 0.02) = 0.001% QG1 VAL 70 - HG LEU 63 7.48 +/- 0.92 0.514% * 0.1871% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.70 +/- 0.71 0.193% * 0.2270% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 12.82 +/- 1.07 0.018% * 0.1127% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 14.41 +/- 0.35 0.008% * 0.2138% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 5.65, residual support = 242.8: * O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.01 50.659% * 63.2751% (1.00 5.64 242.78) = 64.484% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.084% * 35.9674% (0.57 5.66 242.78) = 35.515% kept QD2 LEU 115 - HG LEU 63 5.39 +/- 0.87 0.251% * 0.1874% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HG LEU 63 10.51 +/- 0.77 0.004% * 0.1270% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.18 +/- 0.81 0.002% * 0.2243% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 17.50 +/- 0.80 0.000% * 0.1796% (0.80 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 18.31 +/- 0.64 0.000% * 0.0393% (0.18 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 5.66, residual support = 242.8: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.084% * 63.5890% (1.00 5.66 242.78) = 63.212% kept O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.01 50.659% * 35.8571% (0.57 5.64 242.78) = 36.788% kept QD2 LEU 115 - HG LEU 63 5.39 +/- 0.87 0.251% * 0.0560% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.02 +/- 0.77 0.003% * 0.1362% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.18 +/- 0.81 0.002% * 0.1271% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 12.35 +/- 0.79 0.001% * 0.0923% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 16.55 +/- 1.47 0.000% * 0.0923% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 17.50 +/- 0.80 0.000% * 0.0500% (0.22 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 242.8: * T HA LEU 63 - QD1 LEU 63 3.86 +/- 0.11 96.525% * 98.6744% (1.00 5.66 242.78) = 99.997% kept HA2 GLY 101 - QD1 LEU 104 7.72 +/- 0.98 2.613% * 0.0320% (0.09 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 10.18 +/- 0.37 0.296% * 0.2664% (0.76 0.02 0.02) = 0.001% HA2 GLY 101 - QD1 LEU 73 10.94 +/- 1.15 0.225% * 0.1308% (0.38 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 73 12.57 +/- 0.31 0.082% * 0.3486% (1.00 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 104 10.71 +/- 0.44 0.218% * 0.0853% (0.24 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 15.39 +/- 0.41 0.025% * 0.1308% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 17.42 +/- 0.64 0.012% * 0.2664% (0.76 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 21.36 +/- 0.51 0.003% * 0.0652% (0.19 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 242.8: * O T HB2 LEU 63 - QD1 LEU 63 2.24 +/- 0.11 93.103% * 94.1407% (1.00 6.22 242.78) = 99.992% kept HG2 LYS+ 99 - QD1 LEU 104 3.68 +/- 0.15 4.993% * 0.0420% (0.14 0.02 18.86) = 0.002% HB3 ASP- 44 - QD1 LEU 63 5.13 +/- 0.42 0.705% * 0.2967% (0.98 0.02 0.02) = 0.002% HB2 LEU 31 - QD1 LEU 73 5.50 +/- 0.37 0.468% * 0.2715% (0.90 0.02 1.23) = 0.001% HG LEU 98 - QD1 LEU 73 6.19 +/- 0.55 0.251% * 0.2424% (0.80 0.02 0.02) = 0.001% T HB3 LEU 80 - QD1 LEU 73 8.24 +/- 0.68 0.045% * 0.2967% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 8.40 +/- 0.26 0.036% * 0.2967% (0.98 0.02 6.51) = 0.000% HG LEU 98 - QD1 LEU 104 6.72 +/- 0.37 0.142% * 0.0593% (0.20 0.02 6.33) = 0.000% QB ALA 84 - QD1 LEU 73 8.62 +/- 0.35 0.031% * 0.2079% (0.69 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.53 +/- 0.30 0.031% * 0.1958% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.21 +/- 0.56 0.021% * 0.2424% (0.80 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.63 +/- 0.42 0.009% * 0.2715% (0.90 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.92 +/- 0.55 0.007% * 0.3027% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 10.19 +/- 0.43 0.011% * 0.1714% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.70 +/- 0.41 0.005% * 0.2529% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 8.95 +/- 0.46 0.025% * 0.0332% (0.11 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.15 +/- 0.18 0.004% * 0.2079% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.68 +/- 0.31 0.015% * 0.0467% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 12.21 +/- 0.45 0.004% * 0.1714% (0.57 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.74 +/- 0.41 0.008% * 0.0741% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 11.76 +/- 0.26 0.005% * 0.1357% (0.45 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 10.87 +/- 0.84 0.008% * 0.0665% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.06 +/- 0.54 0.003% * 0.1958% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.11 +/- 0.22 0.042% * 0.0114% (0.04 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 15.18 +/- 1.13 0.001% * 0.2967% (0.98 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 11.35 +/- 0.32 0.006% * 0.0530% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 12.39 +/- 0.50 0.004% * 0.0726% (0.24 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 15.42 +/- 0.49 0.001% * 0.2715% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 12.41 +/- 0.47 0.003% * 0.0665% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.02 +/- 0.90 0.005% * 0.0467% (0.15 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 12.34 +/- 0.26 0.003% * 0.0530% (0.18 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.36 +/- 0.67 0.000% * 0.2715% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 18.28 +/- 0.59 0.000% * 0.2529% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.75 +/- 0.55 0.001% * 0.1357% (0.45 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.56 +/- 0.33 0.001% * 0.0509% (0.17 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 12.87 +/- 0.35 0.003% * 0.0130% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.33 +/- 0.40 0.001% * 0.0479% (0.16 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 17.74 +/- 0.91 0.000% * 0.0726% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 17.23 +/- 0.53 0.000% * 0.0619% (0.20 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 242.8: * O T HB3 LEU 63 - QD1 LEU 63 2.49 +/- 0.11 91.955% * 97.6757% (1.00 5.92 242.78) = 99.989% kept QD1 LEU 71 - QD1 LEU 73 4.27 +/- 0.65 5.148% * 0.1126% (0.34 0.02 0.02) = 0.006% QG1 VAL 18 - QD1 LEU 73 5.83 +/- 0.21 0.587% * 0.2267% (0.69 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 6.42 +/- 0.44 0.348% * 0.1869% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 63 6.70 +/- 0.34 0.278% * 0.2267% (0.69 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 104 5.24 +/- 0.35 1.132% * 0.0457% (0.14 0.02 0.02) = 0.001% QD1 LEU 123 - QD1 LEU 63 6.42 +/- 0.28 0.321% * 0.1126% (0.34 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.48 +/- 0.15 0.060% * 0.1869% (0.57 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.79 +/- 0.79 0.015% * 0.3301% (1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 10.54 +/- 0.23 0.016% * 0.2135% (0.65 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.49 +/- 0.52 0.031% * 0.0808% (0.24 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 10.28 +/- 0.53 0.020% * 0.1126% (0.34 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 8.90 +/- 0.52 0.049% * 0.0276% (0.08 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 13.62 +/- 0.38 0.004% * 0.2135% (0.65 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 10.21 +/- 0.51 0.021% * 0.0276% (0.08 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 11.80 +/- 0.46 0.009% * 0.0555% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.89 +/- 0.50 0.002% * 0.1126% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 13.63 +/- 0.16 0.003% * 0.0523% (0.16 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 242.8: * O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.01 99.159% * 98.0968% (1.00 5.64 242.78) = 99.999% kept T QG1 VAL 107 - QD1 LEU 63 4.85 +/- 0.30 0.712% * 0.0537% (0.15 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 73 6.91 +/- 0.32 0.082% * 0.3356% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.04 +/- 0.43 0.009% * 0.2658% (0.76 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.18 +/- 0.81 0.003% * 0.3477% (1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.51 +/- 0.77 0.007% * 0.0851% (0.24 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.62 +/- 0.18 0.021% * 0.0131% (0.04 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 10.93 +/- 0.34 0.005% * 0.0537% (0.15 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 15.06 +/- 0.43 0.001% * 0.3356% (0.97 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 14.60 +/- 0.54 0.001% * 0.0821% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.31 +/- 0.44 0.000% * 0.2658% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.63 +/- 0.42 0.000% * 0.0651% (0.19 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.69, residual support = 242.8: * T HA LEU 63 - QD2 LEU 63 2.31 +/- 0.32 99.998% * 99.6007% (1.00 5.69 242.78) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 15.70 +/- 1.00 0.002% * 0.1315% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 19.27 +/- 0.68 0.000% * 0.2678% (0.76 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 242.8: * O T HB2 LEU 63 - QD2 LEU 63 3.09 +/- 0.25 98.884% * 97.4715% (1.00 6.22 242.78) = 99.997% kept HB3 ASP- 44 - QD2 LEU 63 7.42 +/- 0.50 0.555% * 0.3072% (0.98 0.02 0.02) = 0.002% QB ALA 124 - QD2 LEU 63 8.77 +/- 0.52 0.232% * 0.2811% (0.90 0.02 0.02) = 0.001% HG LEU 98 - QD2 LEU 63 10.17 +/- 0.81 0.101% * 0.2510% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.79 +/- 0.55 0.056% * 0.2027% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 11.83 +/- 1.09 0.042% * 0.1774% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 13.26 +/- 0.51 0.017% * 0.2618% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.62 +/- 0.56 0.072% * 0.0484% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 13.94 +/- 0.24 0.013% * 0.2153% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 16.39 +/- 0.86 0.005% * 0.2811% (0.90 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 17.19 +/- 1.15 0.004% * 0.3072% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.38 +/- 1.10 0.006% * 0.1405% (0.45 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 13.83 +/- 0.41 0.014% * 0.0549% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 242.8: * O T HB3 LEU 63 - QD2 LEU 63 2.42 +/- 0.33 96.332% * 99.1349% (1.00 5.92 242.78) = 99.995% kept QD1 LEU 123 - QD2 LEU 63 4.81 +/- 0.34 2.492% * 0.1143% (0.34 0.02 0.02) = 0.003% QG1 VAL 70 - QD2 LEU 63 5.41 +/- 0.91 1.032% * 0.1897% (0.57 0.02 0.02) = 0.002% QG1 VAL 18 - QD2 LEU 63 7.98 +/- 0.37 0.118% * 0.2301% (0.69 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 12.03 +/- 0.28 0.009% * 0.2167% (0.65 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 10.47 +/- 0.88 0.017% * 0.1143% (0.34 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 242.8: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.792% * 99.3393% (1.00 5.66 242.78) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 5.98 +/- 0.25 0.202% * 0.0541% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 11.20 +/- 0.89 0.005% * 0.2680% (0.76 0.02 0.02) = 0.000% T QG2 VAL 24 - QD2 LEU 63 16.40 +/- 0.61 0.000% * 0.3385% (0.97 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 20.7: * O T QB ALA 64 - HA ALA 64 2.12 +/- 0.01 100.000% * 99.8252% (1.00 2.00 20.68) = 100.000% kept QB ALA 47 - HA ALA 64 17.16 +/- 0.22 0.000% * 0.1748% (0.18 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 2.07, residual support = 23.0: * O T HA ALA 64 - QB ALA 64 2.12 +/- 0.01 78.215% * 67.2772% (1.00 2.00 20.68) = 88.136% kept T HB2 PHE 72 - QB ALA 64 2.74 +/- 0.38 21.785% * 32.5151% (0.38 2.58 40.19) = 11.864% kept HB3 ASN 35 - QB ALA 64 15.97 +/- 0.59 0.000% * 0.2076% (0.31 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.41, residual support = 159.8: * O T QB LYS+ 65 - HA LYS+ 65 2.47 +/- 0.10 98.770% * 98.3903% (0.92 6.41 159.82) = 99.998% kept QB LYS+ 66 - HA LYS+ 65 5.39 +/- 0.12 0.950% * 0.1738% (0.52 0.02 26.66) = 0.002% HB3 GLN 17 - HA LYS+ 65 7.17 +/- 0.72 0.220% * 0.1862% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.57 +/- 0.39 0.006% * 0.3063% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.14 +/- 0.43 0.042% * 0.0196% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 15.66 +/- 0.86 0.002% * 0.1152% (0.35 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 13.78 +/- 0.41 0.003% * 0.0346% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.64 +/- 0.62 0.000% * 0.2564% (0.77 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.78 +/- 0.87 0.000% * 0.3009% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 14.60 +/- 0.58 0.002% * 0.0340% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.93 +/- 0.58 0.001% * 0.0346% (0.10 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 21.03 +/- 0.93 0.000% * 0.0765% (0.23 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 16.56 +/- 0.88 0.001% * 0.0130% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 16.07 +/- 0.79 0.001% * 0.0086% (0.03 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 19.76 +/- 0.35 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.57 +/- 0.69 0.000% * 0.0210% (0.06 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.876, support = 5.0, residual support = 151.6: * O T HG2 LYS+ 65 - HA LYS+ 65 2.72 +/- 0.74 53.414% * 82.4349% (0.92 5.27 159.82) = 94.850% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.78 +/- 0.09 37.244% * 3.5940% (0.03 8.17 304.46) = 2.883% T HD2 LYS+ 121 - HA LYS+ 121 3.99 +/- 0.60 8.484% * 12.3815% (0.10 7.08 304.46) = 2.263% T QD LYS+ 66 - HA LYS+ 65 5.61 +/- 0.57 0.813% * 0.2270% (0.67 0.02 26.66) = 0.004% HB2 LYS+ 74 - HA LYS+ 65 12.83 +/- 0.47 0.004% * 0.2611% (0.77 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.40 +/- 0.54 0.016% * 0.0256% (0.08 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.72 +/- 0.32 0.001% * 0.3098% (0.91 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.18 +/- 1.36 0.001% * 0.3098% (0.91 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.07 +/- 1.07 0.005% * 0.0696% (0.21 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.23 +/- 0.59 0.002% * 0.0779% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 14.38 +/- 0.79 0.002% * 0.0482% (0.14 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 12.06 +/- 0.53 0.006% * 0.0088% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.68 +/- 0.61 0.001% * 0.0779% (0.23 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.95 +/- 0.53 0.006% * 0.0079% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.15 +/- 1.01 0.001% * 0.0353% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 21.52 +/- 0.44 0.000% * 0.0547% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.39 +/- 0.37 0.001% * 0.0062% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.41 +/- 0.60 0.000% * 0.0295% (0.09 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.67 +/- 0.49 0.000% * 0.0350% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 21.31 +/- 0.55 0.000% * 0.0054% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 4 structures by 0.05 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 159.8: * O T HG3 LYS+ 65 - HA LYS+ 65 2.89 +/- 0.54 83.514% * 96.6333% (0.92 5.27 159.82) = 99.998% kept T HD3 LYS+ 121 - HA LYS+ 121 4.20 +/- 0.49 16.347% * 0.0082% (0.02 0.02 304.46) = 0.002% HB VAL 42 - HA LYS+ 65 10.48 +/- 0.45 0.047% * 0.3664% (0.92 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.39 +/- 0.49 0.008% * 0.3632% (0.91 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.38 +/- 1.05 0.009% * 0.2661% (0.67 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.61 +/- 0.94 0.002% * 0.3632% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 14.25 +/- 0.52 0.008% * 0.0816% (0.21 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.31 +/- 0.64 0.013% * 0.0413% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 13.08 +/- 0.71 0.014% * 0.0359% (0.09 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.86 +/- 0.26 0.003% * 0.1643% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 20.35 +/- 0.44 0.001% * 0.3466% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 16.45 +/- 1.03 0.004% * 0.0725% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.71 +/- 0.45 0.001% * 0.3178% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.87 +/- 0.43 0.002% * 0.1131% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.30 +/- 0.58 0.002% * 0.0725% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.84 +/- 0.20 0.004% * 0.0391% (0.10 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 14.60 +/- 0.48 0.007% * 0.0185% (0.05 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 17.03 +/- 1.54 0.003% * 0.0405% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.22 +/- 1.09 0.000% * 0.3591% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 20.09 +/- 0.27 0.001% * 0.1019% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.30 +/- 0.79 0.002% * 0.0413% (0.10 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 15.61 +/- 0.48 0.004% * 0.0082% (0.02 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.24 +/- 0.52 0.001% * 0.0410% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 18.65 +/- 0.35 0.002% * 0.0128% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.38 +/- 1.19 0.000% * 0.0410% (0.10 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.99 +/- 1.49 0.000% * 0.0300% (0.08 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 21.09 +/- 0.39 0.001% * 0.0115% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.74 +/- 0.50 0.000% * 0.0092% (0.02 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.753, support = 5.49, residual support = 189.9: * T QD LYS+ 65 - HA LYS+ 65 3.10 +/- 0.39 41.928% * 81.7946% (0.92 4.75 159.82) = 79.209% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.08 55.846% * 16.1185% (0.10 8.31 304.46) = 20.790% kept T HB2 LEU 123 - HA LYS+ 121 5.02 +/- 0.23 2.189% * 0.0133% (0.04 0.02 2.33) = 0.001% T HB2 LYS+ 121 - HA LYS+ 65 14.64 +/- 0.81 0.004% * 0.3438% (0.92 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.68 +/- 0.21 0.013% * 0.0958% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 14.19 +/- 0.98 0.005% * 0.1951% (0.52 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 14.75 +/- 0.54 0.003% * 0.1175% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.51 +/- 0.62 0.001% * 0.3181% (0.85 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.02 +/- 0.61 0.002% * 0.0389% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.69 +/- 0.51 0.001% * 0.1293% (0.35 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.33 +/- 1.22 0.003% * 0.0220% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.96 +/- 0.44 0.000% * 0.3415% (0.91 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.30 +/- 1.07 0.000% * 0.1951% (0.52 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.43 +/- 0.64 0.001% * 0.0359% (0.10 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.75 +/- 0.15 0.002% * 0.0108% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.88 +/- 0.41 0.000% * 0.0859% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 17.70 +/- 0.53 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.79 +/- 0.56 0.000% * 0.0532% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 20.60 +/- 0.58 0.000% * 0.0220% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.99 +/- 0.62 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 21.06 +/- 0.33 0.000% * 0.0146% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 26.37 +/- 0.56 0.000% * 0.0385% (0.10 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 159.8: * T QE LYS+ 65 - HA LYS+ 65 4.06 +/- 0.55 99.898% * 98.2190% (0.92 4.75 159.82) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 15.59 +/- 1.84 0.050% * 0.3710% (0.83 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.64 +/- 1.11 0.028% * 0.0467% (0.10 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 22.14 +/- 0.63 0.005% * 0.2509% (0.56 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 24.16 +/- 0.35 0.003% * 0.3993% (0.89 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 26.23 +/- 0.50 0.002% * 0.3819% (0.85 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.75 +/- 0.45 0.002% * 0.1553% (0.35 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.68 +/- 1.36 0.006% * 0.0419% (0.09 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 23.36 +/- 0.51 0.003% * 0.0283% (0.06 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 25.54 +/- 0.61 0.002% * 0.0431% (0.10 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 28.62 +/- 0.61 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 30.29 +/- 0.58 0.001% * 0.0175% (0.04 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): 12 chemical-shift based assignments, quality = 0.923, support = 6.41, residual support = 159.8: * O T HA LYS+ 65 - QB LYS+ 65 2.47 +/- 0.10 99.821% * 97.9139% (0.92 6.41 159.82) = 99.999% kept HA2 GLY 16 - QB LYS+ 65 7.29 +/- 0.39 0.162% * 0.3194% (0.97 0.02 0.02) = 0.001% HA ALA 120 - QB LYS+ 65 11.95 +/- 0.44 0.008% * 0.3130% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 13.78 +/- 0.41 0.003% * 0.1874% (0.57 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.74 +/- 0.31 0.002% * 0.0825% (0.25 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.53 +/- 0.41 0.001% * 0.2141% (0.65 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 19.44 +/- 0.47 0.000% * 0.2529% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 19.71 +/- 0.31 0.000% * 0.1611% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.66 +/- 0.65 0.001% * 0.1129% (0.34 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.40 +/- 0.37 0.000% * 0.3194% (0.97 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.86 +/- 0.36 0.000% * 0.0655% (0.20 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 24.50 +/- 0.36 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 5.67, residual support = 150.2: * O T HG2 LYS+ 65 - QB LYS+ 65 2.40 +/- 0.18 89.731% * 59.0454% (1.00 5.70 159.82) = 92.796% kept T QD LYS+ 66 - QB LYS+ 65 4.12 +/- 0.90 10.244% * 40.1530% (0.73 5.34 26.66) = 7.204% kept HB2 LYS+ 74 - QB LYS+ 65 11.88 +/- 0.41 0.007% * 0.1731% (0.84 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 65 14.21 +/- 1.06 0.003% * 0.2054% (0.99 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.20 +/- 0.31 0.002% * 0.2054% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.91 +/- 0.87 0.004% * 0.0461% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.11 +/- 0.48 0.004% * 0.0517% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 12.63 +/- 0.71 0.005% * 0.0320% (0.15 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.64 +/- 0.51 0.001% * 0.0517% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 18.00 +/- 0.34 0.001% * 0.0363% (0.18 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 159.8: * O T QD LYS+ 65 - QB LYS+ 65 2.17 +/- 0.18 99.970% * 97.9414% (1.00 5.18 159.82) = 100.000% kept QB ALA 57 - QB LYS+ 65 9.24 +/- 0.22 0.019% * 0.1052% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 12.66 +/- 0.64 0.003% * 0.3774% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 12.67 +/- 0.86 0.003% * 0.2141% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 12.21 +/- 0.48 0.004% * 0.1290% (0.34 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 19.00 +/- 0.50 0.000% * 0.3492% (0.92 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 16.44 +/- 0.40 0.001% * 0.1420% (0.38 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 22.02 +/- 0.39 0.000% * 0.3749% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.61 +/- 1.00 0.000% * 0.2141% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.89 +/- 0.35 0.000% * 0.0943% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.83 +/- 0.50 0.000% * 0.0584% (0.15 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 159.8: * T QE LYS+ 65 - QB LYS+ 65 2.91 +/- 0.68 99.989% * 98.5661% (1.00 5.18 159.82) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.81 +/- 1.61 0.008% * 0.3414% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 23.02 +/- 0.36 0.001% * 0.3674% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 21.50 +/- 0.57 0.001% * 0.2309% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 24.00 +/- 0.43 0.001% * 0.3514% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 22.03 +/- 0.47 0.001% * 0.1429% (0.38 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): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 159.8: * O T HA LYS+ 65 - HG2 LYS+ 65 2.72 +/- 0.74 99.543% * 97.4762% (0.92 5.27 159.82) = 99.998% kept HA2 GLY 16 - HG2 LYS+ 65 7.08 +/- 1.07 0.426% * 0.3864% (0.97 0.02 0.02) = 0.002% T HA ALA 120 - HG2 LYS+ 65 15.31 +/- 1.29 0.016% * 0.3787% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.15 +/- 1.01 0.006% * 0.2267% (0.57 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 19.98 +/- 0.67 0.001% * 0.2590% (0.65 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 17.95 +/- 0.83 0.004% * 0.0998% (0.25 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 21.17 +/- 1.02 0.001% * 0.3060% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 21.99 +/- 0.91 0.001% * 0.1949% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 20.88 +/- 1.06 0.001% * 0.1366% (0.34 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 26.05 +/- 0.71 0.000% * 0.3864% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 23.99 +/- 0.95 0.000% * 0.0792% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 27.65 +/- 0.56 0.000% * 0.0701% (0.18 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 159.8: * O T QB LYS+ 65 - HG2 LYS+ 65 2.40 +/- 0.18 99.014% * 98.4078% (1.00 5.70 159.82) = 99.998% kept T QB LYS+ 66 - HG2 LYS+ 65 6.42 +/- 0.84 0.571% * 0.1955% (0.57 0.02 26.66) = 0.001% HB3 GLN 17 - HG2 LYS+ 65 7.30 +/- 1.61 0.409% * 0.2095% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HG2 LYS+ 65 14.15 +/- 0.89 0.003% * 0.3446% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 17.02 +/- 1.08 0.001% * 0.1296% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 18.79 +/- 1.01 0.000% * 0.2885% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 22.26 +/- 0.80 0.000% * 0.3385% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 22.20 +/- 0.96 0.000% * 0.0861% (0.25 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.8: * O T QD LYS+ 65 - HG2 LYS+ 65 2.32 +/- 0.07 99.979% * 97.6055% (1.00 4.44 159.82) = 100.000% kept QB ALA 57 - HG2 LYS+ 65 10.40 +/- 0.76 0.015% * 0.1223% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 65 13.74 +/- 1.00 0.003% * 0.2491% (0.57 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 15.76 +/- 0.96 0.001% * 0.4390% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 15.63 +/- 1.36 0.002% * 0.1501% (0.34 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.42 +/- 0.80 0.000% * 0.4061% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 18.72 +/- 0.95 0.000% * 0.1651% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 24.20 +/- 0.94 0.000% * 0.4361% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.68 +/- 1.22 0.000% * 0.2491% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 24.53 +/- 0.85 0.000% * 0.1097% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 23.37 +/- 0.90 0.000% * 0.0679% (0.15 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.8: * O T QE LYS+ 65 - HG2 LYS+ 65 2.61 +/- 0.18 99.997% * 98.3304% (1.00 4.44 159.82) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.97 +/- 1.89 0.002% * 0.3975% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 24.98 +/- 0.94 0.000% * 0.4278% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 23.80 +/- 1.01 0.000% * 0.2688% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 26.74 +/- 0.83 0.000% * 0.4092% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 23.95 +/- 1.10 0.000% * 0.1664% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 159.8: * T HA LYS+ 65 - QD LYS+ 65 3.10 +/- 0.39 97.878% * 94.6666% (0.92 4.75 159.82) = 99.995% kept HA2 GLY 16 - QD LYS+ 65 6.69 +/- 0.76 1.060% * 0.4169% (0.97 0.02 0.02) = 0.005% QB SER 117 - HD2 LYS+ 111 8.15 +/- 0.68 0.426% * 0.0165% (0.04 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 14.11 +/- 0.68 0.017% * 0.4086% (0.95 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.80 +/- 0.46 0.233% * 0.0267% (0.06 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 11.64 +/- 0.87 0.050% * 0.0692% (0.16 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 11.81 +/- 1.00 0.052% * 0.0428% (0.10 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.83 +/- 0.46 0.119% * 0.0156% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 16.02 +/- 0.61 0.007% * 0.2446% (0.57 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 19.37 +/- 1.03 0.002% * 0.2794% (0.65 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 19.99 +/- 1.09 0.002% * 0.3301% (0.76 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 16.38 +/- 1.25 0.006% * 0.1054% (0.24 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.83 +/- 0.63 0.005% * 0.1077% (0.25 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 15.33 +/- 1.22 0.009% * 0.0618% (0.14 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.79 +/- 1.20 0.019% * 0.0216% (0.05 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 16.43 +/- 1.44 0.006% * 0.0706% (0.16 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 17.40 +/- 0.32 0.004% * 0.1012% (0.23 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.34 +/- 0.69 0.006% * 0.0626% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.99 +/- 0.69 0.010% * 0.0365% (0.08 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 20.57 +/- 1.04 0.002% * 0.2103% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 19.80 +/- 1.29 0.002% * 0.1473% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 17.46 +/- 0.96 0.004% * 0.0762% (0.18 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 14.56 +/- 0.76 0.012% * 0.0226% (0.05 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 18.90 +/- 0.75 0.002% * 0.1032% (0.24 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 19.24 +/- 1.22 0.002% * 0.1033% (0.24 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.54 +/- 1.23 0.008% * 0.0272% (0.06 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 17.70 +/- 0.53 0.004% * 0.0605% (0.14 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 17.31 +/- 0.68 0.004% * 0.0521% (0.12 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 24.67 +/- 1.02 0.001% * 0.4169% (0.97 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.99 +/- 0.62 0.005% * 0.0375% (0.09 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 15.45 +/- 1.62 0.008% * 0.0191% (0.04 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.72 +/- 0.66 0.005% * 0.0322% (0.07 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 19.83 +/- 0.64 0.002% * 0.0817% (0.19 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.51 +/- 0.62 0.002% * 0.0728% (0.17 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 18.43 +/- 0.64 0.003% * 0.0447% (0.10 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 19.56 +/- 0.95 0.002% * 0.0639% (0.15 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.25 +/- 0.73 0.006% * 0.0187% (0.04 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.71 +/- 0.71 0.002% * 0.0506% (0.12 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 22.47 +/- 1.16 0.001% * 0.1054% (0.24 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.30 +/- 1.07 0.001% * 0.1008% (0.23 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 21.76 +/- 0.64 0.001% * 0.0746% (0.17 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 21.98 +/- 0.62 0.001% * 0.0762% (0.18 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 22.68 +/- 0.72 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 17.15 +/- 0.86 0.004% * 0.0116% (0.03 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.88 +/- 0.41 0.000% * 0.0987% (0.23 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.50 +/- 0.54 0.001% * 0.0510% (0.12 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 24.78 +/- 1.19 0.000% * 0.0834% (0.19 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.79 +/- 0.56 0.001% * 0.0611% (0.14 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 26.26 +/- 1.01 0.000% * 0.0757% (0.18 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 21.16 +/- 0.67 0.001% * 0.0197% (0.05 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 28.84 +/- 0.65 0.000% * 0.1032% (0.24 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 27.92 +/- 0.73 0.000% * 0.0639% (0.15 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.67 +/- 0.49 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 25.98 +/- 1.51 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 23.44 +/- 0.75 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.25 +/- 1.45 0.000% * 0.0531% (0.12 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.53 +/- 0.45 0.000% * 0.0269% (0.06 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.42 +/- 0.24 0.000% * 0.0384% (0.09 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.90 +/- 0.92 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 30.96 +/- 0.97 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.869, support = 5.1, residual support = 159.7: * O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.18 51.607% * 79.2328% (1.00 5.18 159.82) = 82.586% kept O T QB LYS+ 102 - QD LYS+ 102 2.22 +/- 0.32 47.907% * 17.9966% (0.25 4.75 159.26) = 17.413% kept QB LYS+ 66 - QD LYS+ 65 6.25 +/- 0.37 0.088% * 0.1732% (0.57 0.02 26.66) = 0.000% HB3 GLN 17 - QD LYS+ 65 7.24 +/- 1.08 0.058% * 0.1856% (0.61 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.34 +/- 1.26 0.281% * 0.0193% (0.06 0.02 22.53) = 0.000% T QB LYS+ 102 - QD LYS+ 38 8.90 +/- 2.00 0.026% * 0.0548% (0.18 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.49 +/- 0.77 0.009% * 0.0392% (0.13 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.00 +/- 0.63 0.006% * 0.0633% (0.21 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.91 +/- 0.71 0.001% * 0.3053% (1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.72 +/- 1.58 0.006% * 0.0290% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 10.94 +/- 0.74 0.003% * 0.0558% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.87 +/- 0.30 0.003% * 0.0210% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.56 +/- 0.88 0.001% * 0.0772% (0.25 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 18.05 +/- 0.95 0.000% * 0.2556% (0.84 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.65 +/- 1.07 0.000% * 0.1148% (0.38 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.01 +/- 0.94 0.000% * 0.2999% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 13.51 +/- 0.96 0.001% * 0.0139% (0.05 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.71 +/- 1.10 0.000% * 0.0438% (0.14 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.79 +/- 0.58 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 19.00 +/- 0.50 0.000% * 0.0559% (0.18 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.61 +/- 1.00 0.000% * 0.0773% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.68 +/- 0.98 0.000% * 0.0743% (0.24 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.89 +/- 0.35 0.000% * 0.0758% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 19.22 +/- 0.36 0.000% * 0.0429% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.30 +/- 1.01 0.000% * 0.0763% (0.25 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.58 +/- 1.57 0.000% * 0.0646% (0.21 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.83 +/- 0.50 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.24 +/- 0.63 0.000% * 0.0265% (0.09 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 19.61 +/- 1.10 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.95 +/- 0.98 0.000% * 0.0459% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 18.68 +/- 0.84 0.000% * 0.0189% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.47 +/- 1.07 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 25.60 +/- 0.73 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.01 +/- 0.82 0.000% * 0.0117% (0.04 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.44 +/- 1.47 0.000% * 0.0284% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 25.19 +/- 0.80 0.000% * 0.0468% (0.15 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.30 +/- 1.46 0.000% * 0.0176% (0.06 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 26.92 +/- 0.45 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.89 +/- 0.54 0.000% * 0.0459% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 27.00 +/- 0.68 0.000% * 0.0284% (0.09 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.8: * O T HG2 LYS+ 65 - QD LYS+ 65 2.32 +/- 0.07 86.535% * 95.9879% (1.00 4.44 159.82) = 99.995% kept T QD LYS+ 66 - QD LYS+ 65 5.59 +/- 0.82 0.777% * 0.3142% (0.73 0.02 26.66) = 0.003% O HB3 LYS+ 111 - HD3 LYS+ 111 3.78 +/- 0.09 4.784% * 0.0188% (0.04 0.02 312.72) = 0.001% O HB3 LYS+ 111 - HD2 LYS+ 111 3.52 +/- 0.23 7.629% * 0.0116% (0.03 0.02 312.72) = 0.001% HG LEU 104 - QD LYS+ 102 6.84 +/- 0.91 0.203% * 0.0273% (0.06 0.02 0.27) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 12.58 +/- 1.14 0.004% * 0.3614% (0.84 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 12.74 +/- 1.77 0.005% * 0.1084% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 15.39 +/- 0.69 0.001% * 0.4289% (0.99 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 16.48 +/- 1.29 0.001% * 0.4289% (0.99 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 10.02 +/- 0.93 0.016% * 0.0197% (0.05 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.70 +/- 0.48 0.017% * 0.0176% (0.04 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.23 +/- 1.38 0.009% * 0.0243% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 13.60 +/- 1.14 0.003% * 0.0668% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.56 +/- 1.00 0.002% * 0.0963% (0.22 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 15.46 +/- 0.64 0.001% * 0.1079% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.27 +/- 0.64 0.001% * 0.0783% (0.18 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 16.41 +/- 1.27 0.001% * 0.1062% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 15.94 +/- 1.36 0.001% * 0.0657% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 17.20 +/- 0.84 0.001% * 0.1084% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 14.26 +/- 1.27 0.002% * 0.0273% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 16.79 +/- 1.05 0.001% * 0.0783% (0.18 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.54 +/- 0.62 0.000% * 0.1079% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.76 +/- 0.86 0.001% * 0.0267% (0.06 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.33 +/- 0.76 0.000% * 0.0574% (0.13 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 19.61 +/- 0.99 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.09 +/- 0.79 0.001% * 0.0165% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.51 +/- 1.08 0.000% * 0.0913% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 20.17 +/- 0.89 0.000% * 0.0758% (0.18 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.62 +/- 0.86 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 19.55 +/- 0.87 0.000% * 0.0481% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.58 +/- 0.51 0.000% * 0.0660% (0.15 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.77 +/- 0.51 0.000% * 0.0895% (0.21 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.42 +/- 0.80 0.000% * 0.0790% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.68 +/- 1.22 0.000% * 0.1094% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 18.03 +/- 0.96 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 21.22 +/- 0.67 0.000% * 0.0554% (0.13 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 24.22 +/- 0.63 0.000% * 0.1062% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 18.65 +/- 1.73 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 24.53 +/- 0.85 0.000% * 0.1071% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 23.37 +/- 0.90 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.98 +/- 0.62 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.03 +/- 0.74 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 21.00 +/- 0.81 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.41 +/- 0.79 0.000% * 0.0102% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.94 +/- 0.80 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.24 +/- 1.28 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 22.88 +/- 0.68 0.000% * 0.0238% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.48 +/- 0.74 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.86 +/- 0.37 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 25.88 +/- 0.87 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QE LYS+ 65 - QD LYS+ 65 2.11 +/- 0.03 99.916% * 96.2682% (1.00 4.00 159.82) = 100.000% kept HB2 ASN 35 - QD LYS+ 38 7.44 +/- 0.62 0.060% * 0.0533% (0.11 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 38 9.52 +/- 0.91 0.015% * 0.0789% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.82 +/- 1.31 0.004% * 0.0738% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 16.07 +/- 1.79 0.001% * 0.4317% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 14.26 +/- 1.34 0.001% * 0.1123% (0.23 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 15.82 +/- 1.13 0.001% * 0.1091% (0.23 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 16.33 +/- 0.50 0.000% * 0.0849% (0.18 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 17.51 +/- 0.92 0.000% * 0.1174% (0.24 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 23.70 +/- 0.74 0.000% * 0.4645% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 22.48 +/- 0.91 0.000% * 0.2919% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 25.47 +/- 1.13 0.000% * 0.4443% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 22.73 +/- 1.12 0.000% * 0.1807% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 19.79 +/- 0.73 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.69 +/- 0.77 0.000% * 0.0879% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.78 +/- 0.77 0.000% * 0.1100% (0.23 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.86 +/- 1.08 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.94 +/- 1.04 0.000% * 0.1192% (0.25 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 21.85 +/- 1.16 0.000% * 0.0737% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.39 +/- 0.88 0.000% * 0.0681% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.93 +/- 0.89 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 22.94 +/- 1.09 0.000% * 0.0277% (0.06 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.78 +/- 0.90 0.000% * 0.1069% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.32 +/- 1.30 0.000% * 0.0457% (0.09 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.21 +/- 0.90 0.000% * 0.1150% (0.24 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.50 +/- 1.07 0.000% * 0.0661% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 30.23 +/- 1.21 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.36 +/- 0.96 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.39 +/- 0.46 0.000% * 0.0330% (0.07 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 30.29 +/- 1.23 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 159.8: * T HA LYS+ 65 - QE LYS+ 65 4.06 +/- 0.55 83.624% * 95.6283% (0.92 4.75 159.82) = 99.974% kept HA2 GLY 16 - QE LYS+ 65 7.41 +/- 1.21 3.343% * 0.4211% (0.97 0.02 0.02) = 0.018% T HA GLN 32 - QE LYS+ 33 6.95 +/- 1.73 12.513% * 0.0444% (0.10 0.02 12.35) = 0.007% HA2 GLY 16 - QE LYS+ 33 11.91 +/- 1.99 0.291% * 0.2165% (0.50 0.02 0.02) = 0.001% HA ALA 120 - QE LYS+ 65 14.60 +/- 1.45 0.063% * 0.4128% (0.95 0.02 0.02) = 0.000% T HA LYS+ 65 - QE LYS+ 33 15.59 +/- 1.84 0.045% * 0.2071% (0.47 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.64 +/- 1.11 0.023% * 0.2470% (0.57 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 19.47 +/- 1.05 0.009% * 0.3335% (0.76 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 19.31 +/- 0.72 0.009% * 0.2823% (0.65 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 17.03 +/- 1.04 0.021% * 0.1088% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 19.89 +/- 1.04 0.008% * 0.2124% (0.49 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.58 +/- 1.13 0.007% * 0.2165% (0.50 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 19.25 +/- 1.22 0.010% * 0.1488% (0.34 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 20.35 +/- 0.69 0.006% * 0.1451% (0.33 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 24.63 +/- 0.68 0.002% * 0.4211% (0.97 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 21.92 +/- 1.07 0.004% * 0.1714% (0.39 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 23.55 +/- 1.55 0.003% * 0.2122% (0.49 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.68 +/- 1.36 0.005% * 0.1270% (0.29 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 23.18 +/- 0.78 0.003% * 0.0864% (0.20 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.93 +/- 0.99 0.003% * 0.0559% (0.13 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.47 +/- 0.91 0.003% * 0.0393% (0.09 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.98 +/- 1.21 0.002% * 0.0765% (0.18 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.30 +/- 0.57 0.001% * 0.0764% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 28.44 +/- 1.07 0.001% * 0.1092% (0.25 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 159.8: * T QB LYS+ 65 - QE LYS+ 65 2.91 +/- 0.68 94.596% * 97.1870% (1.00 5.18 159.82) = 99.988% kept HB3 GLN 17 - QE LYS+ 65 7.38 +/- 1.55 2.568% * 0.2276% (0.61 0.02 0.02) = 0.006% HB2 LEU 71 - QE LYS+ 33 6.51 +/- 1.16 1.972% * 0.1925% (0.51 0.02 0.02) = 0.004% QB LYS+ 66 - QE LYS+ 65 6.94 +/- 0.90 0.578% * 0.2125% (0.57 0.02 26.66) = 0.001% HB VAL 41 - QE LYS+ 33 9.56 +/- 0.96 0.192% * 0.0724% (0.19 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.46 +/- 2.05 0.041% * 0.1170% (0.31 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.50 +/- 0.76 0.013% * 0.3745% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.33 +/- 1.22 0.011% * 0.1891% (0.50 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.81 +/- 1.61 0.007% * 0.1929% (0.51 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 17.74 +/- 0.95 0.003% * 0.3135% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.85 +/- 1.57 0.007% * 0.1092% (0.29 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 17.14 +/- 1.00 0.005% * 0.1409% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.59 +/- 0.96 0.001% * 0.3679% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.67 +/- 0.51 0.007% * 0.0481% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 21.74 +/- 0.85 0.001% * 0.0936% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.99 +/- 1.01 0.001% * 0.1612% (0.43 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.8: * O T HG2 LYS+ 65 - QE LYS+ 65 2.61 +/- 0.18 98.552% * 96.7423% (1.00 4.44 159.82) = 99.996% kept QD LYS+ 66 - QE LYS+ 65 6.31 +/- 1.26 1.148% * 0.3167% (0.73 0.02 26.66) = 0.004% QG2 THR 26 - QE LYS+ 33 7.97 +/- 1.09 0.237% * 0.2222% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 74 - QE LYS+ 65 12.44 +/- 0.88 0.011% * 0.3642% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 15.43 +/- 0.89 0.003% * 0.4322% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 13.95 +/- 1.16 0.005% * 0.1872% (0.43 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.34 +/- 1.41 0.019% * 0.0499% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 17.09 +/- 1.17 0.001% * 0.4322% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 13.32 +/- 1.12 0.007% * 0.0673% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.97 +/- 1.89 0.002% * 0.2242% (0.51 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 15.33 +/- 1.23 0.003% * 0.0971% (0.22 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 14.01 +/- 1.01 0.005% * 0.0559% (0.13 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.27 +/- 1.69 0.001% * 0.1628% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 16.01 +/- 1.16 0.002% * 0.1087% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 19.96 +/- 1.73 0.001% * 0.2222% (0.51 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 19.22 +/- 0.87 0.001% * 0.1087% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 17.07 +/- 1.08 0.001% * 0.0346% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 20.10 +/- 0.93 0.000% * 0.0764% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.58 +/- 1.20 0.000% * 0.0559% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.72 +/- 0.83 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.8: * O T QD LYS+ 65 - QE LYS+ 65 2.11 +/- 0.03 99.965% * 95.8064% (1.00 4.00 159.82) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 9.52 +/- 0.91 0.015% * 0.2273% (0.47 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 9.66 +/- 0.81 0.013% * 0.1332% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 13.58 +/- 1.12 0.002% * 0.2712% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.55 +/- 0.90 0.001% * 0.4780% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.84 +/- 1.42 0.001% * 0.1634% (0.34 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 16.07 +/- 1.79 0.001% * 0.2463% (0.51 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 16.17 +/- 1.26 0.001% * 0.2441% (0.51 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.86 +/- 1.12 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 15.82 +/- 1.13 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 17.59 +/- 0.88 0.000% * 0.1798% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.69 +/- 0.77 0.000% * 0.4422% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.00 +/- 1.57 0.000% * 0.2457% (0.51 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 23.18 +/- 0.79 0.000% * 0.4748% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.86 +/- 1.08 0.000% * 0.2712% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.40 +/- 1.01 0.000% * 0.0685% (0.14 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.94 +/- 1.04 0.000% * 0.1194% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 21.85 +/- 1.16 0.000% * 0.0739% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 23.57 +/- 1.70 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.96 +/- 1.06 0.000% * 0.0924% (0.19 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.78 +/- 0.90 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.50 +/- 1.07 0.000% * 0.0380% (0.08 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 111.9: * O T QB LYS+ 66 - HA LYS+ 66 2.40 +/- 0.07 96.018% * 97.8050% (1.00 4.98 111.90) = 99.991% kept QB LYS+ 65 - HA LYS+ 66 4.13 +/- 0.20 3.954% * 0.2223% (0.57 0.02 26.66) = 0.009% HG LEU 123 - HA LYS+ 66 9.97 +/- 1.00 0.024% * 0.2223% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 14.07 +/- 0.24 0.002% * 0.2066% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 16.38 +/- 0.45 0.001% * 0.3715% (0.95 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.82 +/- 0.86 0.000% * 0.2698% (0.69 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.67 +/- 0.60 0.000% * 0.3522% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 20.78 +/- 0.79 0.000% * 0.3280% (0.84 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 24.03 +/- 0.38 0.000% * 0.2223% (0.57 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QG LYS+ 66 - HA LYS+ 66 2.59 +/- 0.30 97.193% * 96.9006% (1.00 4.31 111.90) = 99.993% kept T HG LEU 67 - HA LYS+ 66 5.65 +/- 0.94 2.031% * 0.1686% (0.38 0.02 10.18) = 0.004% HB3 LEU 67 - HA LYS+ 66 6.21 +/- 0.41 0.664% * 0.4250% (0.95 0.02 10.18) = 0.003% QB ALA 61 - HA LYS+ 66 8.58 +/- 0.17 0.090% * 0.3753% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.11 +/- 0.36 0.011% * 0.2187% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.63 +/- 0.21 0.002% * 0.4250% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.73 +/- 0.61 0.004% * 0.2187% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 15.64 +/- 0.76 0.002% * 0.2364% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 17.15 +/- 0.43 0.001% * 0.2725% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 22.53 +/- 1.62 0.000% * 0.3897% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.75 +/- 0.92 0.000% * 0.2907% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.74 +/- 0.93 0.000% * 0.0787% (0.18 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * T QD LYS+ 66 - HA LYS+ 66 2.40 +/- 0.43 99.125% * 97.7274% (1.00 4.31 111.90) = 99.997% kept HG2 LYS+ 65 - HA LYS+ 66 6.24 +/- 0.84 0.856% * 0.3290% (0.73 0.02 26.66) = 0.003% HB3 LYS+ 121 - HA LYS+ 66 12.33 +/- 0.60 0.008% * 0.3113% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 13.43 +/- 1.28 0.005% * 0.3628% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.53 +/- 0.54 0.002% * 0.3113% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 16.15 +/- 0.45 0.002% * 0.1701% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 17.28 +/- 0.64 0.001% * 0.2384% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.48 +/- 0.33 0.001% * 0.2931% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.89 +/- 0.40 0.000% * 0.2565% (0.57 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 111.9: * T QE LYS+ 66 - HA LYS+ 66 4.10 +/- 0.26 99.417% * 99.2805% (1.00 3.86 111.90) = 99.999% kept HB2 ASN 69 - HA LYS+ 66 9.79 +/- 0.70 0.578% * 0.1588% (0.31 0.02 0.02) = 0.001% HB3 ASN 35 - HA LYS+ 66 23.11 +/- 0.46 0.003% * 0.4462% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 24.30 +/- 0.40 0.002% * 0.1145% (0.22 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 111.9: * O T HA LYS+ 66 - QB LYS+ 66 2.40 +/- 0.07 99.942% * 99.7947% (1.00 4.98 111.90) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.40 +/- 0.47 0.058% * 0.0542% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.56 +/- 0.49 0.000% * 0.0892% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 24.12 +/- 0.39 0.000% * 0.0618% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 94.406% * 96.8965% (1.00 4.31 111.90) = 99.988% kept T HG LEU 67 - QB LYS+ 66 4.19 +/- 1.06 4.970% * 0.1689% (0.38 0.02 10.18) = 0.009% HB3 LEU 67 - QB LYS+ 66 5.18 +/- 0.57 0.557% * 0.4256% (0.95 0.02 10.18) = 0.003% QB ALA 61 - QB LYS+ 66 7.22 +/- 0.28 0.051% * 0.3758% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 9.76 +/- 0.47 0.009% * 0.2190% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.94 +/- 0.55 0.004% * 0.2190% (0.49 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.40 +/- 0.24 0.001% * 0.4256% (0.95 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.72 +/- 0.48 0.001% * 0.2729% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 14.30 +/- 0.64 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 18.78 +/- 1.56 0.000% * 0.3903% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 21.26 +/- 0.89 0.000% * 0.2910% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 22.00 +/- 1.00 0.000% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QD LYS+ 66 - QB LYS+ 66 2.25 +/- 0.13 99.286% * 97.7244% (1.00 4.31 111.90) = 99.998% kept T HG2 LYS+ 65 - QB LYS+ 66 6.42 +/- 0.84 0.656% * 0.3295% (0.73 0.02 26.66) = 0.002% HB3 LYS+ 121 - QB LYS+ 66 8.86 +/- 0.54 0.030% * 0.3117% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 66 9.96 +/- 1.08 0.020% * 0.3633% (0.80 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.44 +/- 0.52 0.002% * 0.3117% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 14.50 +/- 0.55 0.001% * 0.2387% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.88 +/- 0.51 0.002% * 0.1703% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.45 +/- 0.32 0.001% * 0.2935% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 16.40 +/- 0.39 0.001% * 0.2569% (0.57 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.83, residual support = 111.9: * T QE LYS+ 66 - QB LYS+ 66 3.30 +/- 0.51 99.772% * 99.2740% (1.00 3.83 111.90) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.54 +/- 0.58 0.223% * 0.1602% (0.31 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 20.34 +/- 0.52 0.002% * 0.4503% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.82 +/- 0.45 0.002% * 0.1156% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T HA LYS+ 66 - QG LYS+ 66 2.59 +/- 0.30 97.203% * 99.7093% (1.00 4.31 111.90) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.65 +/- 0.94 2.042% * 0.0356% (0.08 0.02 10.18) = 0.001% HA1 GLY 16 - QG LYS+ 66 8.97 +/- 0.43 0.075% * 0.0626% (0.14 0.02 0.02) = 0.000% HA1 GLY 16 - HG LEU 67 8.22 +/- 1.35 0.679% * 0.0048% (0.01 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.99 +/- 0.90 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.96 +/- 0.67 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.66 +/- 1.11 0.001% * 0.0079% (0.02 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 25.23 +/- 0.42 0.000% * 0.0055% (0.01 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 90.230% * 97.2471% (1.00 4.31 111.90) = 99.984% kept QB LYS+ 65 - QG LYS+ 66 3.75 +/- 0.96 4.812% * 0.2556% (0.57 0.02 26.66) = 0.014% T QB LYS+ 66 - HG LEU 67 4.19 +/- 1.06 4.785% * 0.0348% (0.08 0.02 10.18) = 0.002% HG LEU 123 - QG LYS+ 66 6.85 +/- 0.88 0.099% * 0.2556% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.52 +/- 1.04 0.054% * 0.0197% (0.04 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.73 +/- 0.60 0.001% * 0.2376% (0.53 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 15.17 +/- 0.72 0.001% * 0.4271% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 10.70 +/- 1.49 0.006% * 0.0197% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.91 +/- 0.78 0.000% * 0.4049% (0.90 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 10.25 +/- 0.58 0.006% * 0.0183% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 11.61 +/- 0.70 0.003% * 0.0329% (0.07 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 18.35 +/- 0.93 0.000% * 0.3771% (0.84 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.82 +/- 1.00 0.000% * 0.3102% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 19.80 +/- 0.63 0.000% * 0.2556% (0.57 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 15.01 +/- 1.51 0.001% * 0.0239% (0.05 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 15.67 +/- 1.08 0.001% * 0.0290% (0.06 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 19.27 +/- 1.03 0.000% * 0.0312% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 23.15 +/- 1.05 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 111.9: * O T QD LYS+ 66 - QG LYS+ 66 2.10 +/- 0.03 96.897% * 97.3339% (1.00 4.00 111.90) = 99.989% kept HG2 LYS+ 65 - QG LYS+ 66 6.01 +/- 1.20 2.763% * 0.3534% (0.73 0.02 26.66) = 0.010% T QD LYS+ 66 - HG LEU 67 6.35 +/- 1.08 0.250% * 0.0375% (0.08 0.02 10.18) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 9.68 +/- 0.72 0.012% * 0.3343% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 10.95 +/- 1.27 0.007% * 0.3897% (0.80 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 9.72 +/- 1.72 0.022% * 0.0300% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.45 +/- 1.34 0.021% * 0.0272% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 9.31 +/- 1.41 0.018% * 0.0257% (0.05 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 14.92 +/- 1.02 0.001% * 0.3343% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 15.01 +/- 1.01 0.001% * 0.2560% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 14.53 +/- 0.68 0.001% * 0.1827% (0.38 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 11.16 +/- 1.33 0.005% * 0.0257% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.75 +/- 0.61 0.000% * 0.2755% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.21 +/- 0.36 0.000% * 0.3148% (0.65 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.65 +/- 1.01 0.001% * 0.0141% (0.03 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 16.35 +/- 0.75 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 16.01 +/- 0.86 0.001% * 0.0197% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 18.75 +/- 1.05 0.000% * 0.0212% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.51, residual support = 111.9: * O T QE LYS+ 66 - QG LYS+ 66 2.12 +/- 0.09 99.743% * 99.1065% (1.00 3.51 111.90) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.33 +/- 1.30 0.168% * 0.0434% (0.08 0.02 10.18) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.74 +/- 0.84 0.007% * 0.1742% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.53 +/- 1.11 0.082% * 0.0134% (0.02 0.02 3.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.78 +/- 0.89 0.000% * 0.4895% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 21.43 +/- 0.68 0.000% * 0.1256% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.48 +/- 1.03 0.000% * 0.0377% (0.07 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 22.28 +/- 0.64 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * T HA LYS+ 66 - QD LYS+ 66 2.40 +/- 0.43 99.927% * 99.6763% (1.00 4.31 111.90) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 9.18 +/- 0.51 0.066% * 0.0625% (0.14 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 13.43 +/- 1.28 0.005% * 0.0575% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.35 +/- 0.74 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 17.51 +/- 1.89 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.12 +/- 0.90 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 21.95 +/- 1.53 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 25.36 +/- 1.15 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 4.89 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 = 1.0, support = 4.31, residual support = 111.9: * O T QB LYS+ 66 - QD LYS+ 66 2.25 +/- 0.13 92.966% * 97.1103% (1.00 4.31 111.90) = 99.980% kept T QB LYS+ 65 - QD LYS+ 66 4.12 +/- 0.90 6.857% * 0.2553% (0.57 0.02 26.66) = 0.019% HG LEU 123 - QD LYS+ 66 7.24 +/- 0.88 0.117% * 0.2553% (0.57 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 9.96 +/- 1.08 0.020% * 0.0561% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 9.49 +/- 0.93 0.024% * 0.0317% (0.07 0.02 2.33) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.32 +/- 0.48 0.002% * 0.2372% (0.53 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 15.99 +/- 0.53 0.001% * 0.4265% (0.95 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.07 +/- 0.93 0.005% * 0.0385% (0.09 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.72 +/- 1.26 0.004% * 0.0468% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 18.12 +/- 1.26 0.000% * 0.4044% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 13.83 +/- 1.52 0.002% * 0.0530% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.44 +/- 0.83 0.000% * 0.3097% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 19.30 +/- 0.88 0.000% * 0.3766% (0.84 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 14.21 +/- 1.06 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 20.98 +/- 1.28 0.000% * 0.2553% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 15.91 +/- 1.55 0.001% * 0.0295% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 18.12 +/- 0.98 0.000% * 0.0503% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 22.03 +/- 1.21 0.000% * 0.0317% (0.07 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.44, 1.51, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 111.9: * O T QG LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.527% * 96.2092% (1.00 4.00 111.90) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.35 +/- 1.08 0.251% * 0.1805% (0.38 0.02 10.18) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.13 +/- 0.61 0.079% * 0.4551% (0.95 0.02 10.18) = 0.000% QB ALA 61 - QD LYS+ 66 7.80 +/- 0.92 0.060% * 0.4018% (0.84 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 9.39 +/- 1.69 0.028% * 0.0291% (0.06 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 11.98 +/- 0.59 0.003% * 0.2342% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 12.47 +/- 0.90 0.003% * 0.2342% (0.49 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 9.72 +/- 1.72 0.022% * 0.0225% (0.05 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 10.95 +/- 1.27 0.007% * 0.0598% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 10.92 +/- 1.39 0.007% * 0.0566% (0.12 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.44 +/- 0.62 0.001% * 0.4551% (0.95 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.86 +/- 0.98 0.001% * 0.2918% (0.61 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 10.77 +/- 0.84 0.006% * 0.0291% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.75 +/- 0.88 0.001% * 0.2531% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 13.72 +/- 2.40 0.002% * 0.0519% (0.11 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 14.47 +/- 0.78 0.001% * 0.0500% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 20.92 +/- 1.38 0.000% * 0.4173% (0.87 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 14.71 +/- 0.93 0.001% * 0.0363% (0.08 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 16.66 +/- 1.41 0.000% * 0.0566% (0.12 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 23.21 +/- 1.35 0.000% * 0.3112% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 24.03 +/- 1.39 0.000% * 0.0842% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 20.95 +/- 1.84 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 24.05 +/- 1.50 0.000% * 0.0387% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 23.94 +/- 1.43 0.000% * 0.0105% (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 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 111.9: * O T QE LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.986% * 99.0188% (1.00 3.42 111.90) = 100.000% kept HB2 ASN 69 - QD LYS+ 66 10.58 +/- 0.82 0.007% * 0.1785% (0.31 0.02 0.02) = 0.000% T QE LYS+ 66 - HD2 LYS+ 121 11.52 +/- 1.49 0.006% * 0.0719% (0.12 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.33 +/- 0.81 0.000% * 0.5016% (0.87 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 15.12 +/- 1.81 0.001% * 0.0222% (0.04 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.51 +/- 0.95 0.000% * 0.1287% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 21.18 +/- 1.48 0.000% * 0.0624% (0.11 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 24.92 +/- 1.04 0.000% * 0.0160% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 111.9: * T HA LYS+ 66 - QE LYS+ 66 4.10 +/- 0.26 97.235% * 99.5735% (1.00 3.86 111.90) = 99.999% kept HA LYS+ 81 - HB2 ASP- 76 7.74 +/- 0.32 2.414% * 0.0166% (0.03 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.75 +/- 0.74 0.337% * 0.0698% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.53 +/- 1.20 0.003% * 0.1149% (0.22 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 24.30 +/- 0.40 0.002% * 0.1073% (0.21 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.61 +/- 0.44 0.001% * 0.0796% (0.15 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.68 +/- 0.54 0.006% * 0.0145% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.57 +/- 0.40 0.002% * 0.0239% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 759 (1.82, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.949, support = 3.92, residual support = 102.0: * T QB LYS+ 66 - QE LYS+ 66 3.30 +/- 0.51 81.439% * 58.1216% (1.00 3.83 111.90) = 88.372% kept QB LYS+ 65 - QE LYS+ 66 5.14 +/- 1.05 15.583% * 39.9354% (0.57 4.64 26.66) = 11.618% kept HG LEU 123 - QE LYS+ 66 6.26 +/- 1.13 2.899% * 0.1721% (0.57 0.02 0.02) = 0.009% HB VAL 41 - QE LYS+ 66 16.89 +/- 0.74 0.006% * 0.2875% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 66 15.56 +/- 0.73 0.010% * 0.1599% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.43 +/- 0.41 0.022% * 0.0567% (0.19 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.93 +/- 0.94 0.004% * 0.2725% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.93 +/- 1.12 0.003% * 0.2087% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 19.77 +/- 0.91 0.002% * 0.2538% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 14.80 +/- 0.30 0.012% * 0.0358% (0.12 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 16.80 +/- 0.43 0.006% * 0.0598% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 20.67 +/- 1.03 0.002% * 0.1721% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 18.88 +/- 0.44 0.003% * 0.0528% (0.17 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.48 +/- 0.53 0.004% * 0.0332% (0.11 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.82 +/- 0.45 0.002% * 0.0632% (0.21 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 19.09 +/- 0.50 0.003% * 0.0358% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.10 +/- 0.33 0.001% * 0.0434% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 28.22 +/- 0.69 0.000% * 0.0358% (0.12 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): 24 chemical-shift based assignments, quality = 1.0, support = 3.51, residual support = 111.9: * O T QG LYS+ 66 - QE LYS+ 66 2.12 +/- 0.09 99.228% * 95.3629% (1.00 3.51 111.90) = 99.999% kept T HG LEU 67 - QE LYS+ 66 7.33 +/- 1.30 0.167% * 0.2038% (0.38 0.02 10.18) = 0.000% HG LEU 80 - HB2 ASP- 76 5.86 +/- 1.08 0.421% * 0.0730% (0.13 0.02 1.10) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.27 +/- 1.05 0.049% * 0.5136% (0.95 0.02 10.18) = 0.000% QB ALA 61 - QE LYS+ 66 8.13 +/- 0.95 0.043% * 0.4535% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 7.10 +/- 0.37 0.077% * 0.0198% (0.04 0.02 1.10) = 0.000% HB3 LEU 115 - QE LYS+ 66 12.06 +/- 0.90 0.003% * 0.2643% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.78 +/- 0.99 0.003% * 0.2643% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.56 +/- 0.78 0.001% * 0.3293% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 16.46 +/- 0.39 0.000% * 0.5136% (0.95 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.71 +/- 0.38 0.002% * 0.1068% (0.20 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.56 +/- 0.39 0.002% * 0.0943% (0.17 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 12.86 +/- 0.23 0.002% * 0.0685% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 17.03 +/- 0.84 0.000% * 0.2857% (0.53 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.34 +/- 0.55 0.001% * 0.0594% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.46 +/- 1.59 0.000% * 0.4710% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.99 +/- 0.91 0.000% * 0.3512% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.63 +/- 0.55 0.000% * 0.0549% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.23 +/- 0.59 0.000% * 0.1068% (0.20 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 21.43 +/- 0.68 0.000% * 0.1129% (0.21 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.06 +/- 1.30 0.000% * 0.0549% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.75 +/- 0.92 0.000% * 0.0951% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 25.03 +/- 0.81 0.000% * 0.0979% (0.18 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 22.28 +/- 0.64 0.000% * 0.0424% (0.08 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 111.9: * O T QD LYS+ 66 - QE LYS+ 66 2.10 +/- 0.03 99.774% * 96.4702% (1.00 3.42 111.90) = 99.999% kept HG2 LYS+ 65 - QE LYS+ 66 7.52 +/- 1.20 0.107% * 0.4091% (0.73 0.02 26.66) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 10.23 +/- 1.05 0.010% * 0.3870% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.50 +/- 0.71 0.059% * 0.0616% (0.11 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 11.52 +/- 1.49 0.006% * 0.4511% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.54 +/- 0.66 0.028% * 0.0440% (0.08 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 9.37 +/- 0.44 0.013% * 0.0758% (0.13 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 16.20 +/- 1.14 0.001% * 0.3870% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 16.62 +/- 0.89 0.000% * 0.2964% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 17.44 +/- 0.69 0.000% * 0.3189% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 16.32 +/- 0.66 0.000% * 0.2114% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.82 +/- 0.39 0.000% * 0.3644% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 19.68 +/- 0.58 0.000% * 0.0663% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 20.62 +/- 1.06 0.000% * 0.0850% (0.15 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.51 +/- 0.95 0.000% * 0.1171% (0.21 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 22.27 +/- 0.69 0.000% * 0.0805% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 24.92 +/- 1.04 0.000% * 0.0938% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.80 +/- 0.49 0.000% * 0.0805% (0.14 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 34.9: * O T HB2 PRO 68 - HA PRO 68 2.73 +/- 0.00 99.996% * 96.6727% (0.84 2.00 34.93) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.95 +/- 0.37 0.003% * 1.0380% (0.90 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 17.37 +/- 0.39 0.002% * 1.1345% (0.98 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 24.46 +/- 0.73 0.000% * 1.1548% (1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 34.9: * O T HA PRO 68 - HB2 PRO 68 2.73 +/- 0.00 100.000% * 99.1920% (0.84 2.00 34.93) = 100.000% kept T HA PRO 68 - HB VAL 24 24.46 +/- 0.73 0.000% * 0.8080% (0.68 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.5: * O T HB2 ASN 69 - HA ASN 69 2.55 +/- 0.20 99.919% * 98.8841% (1.00 3.63 61.52) = 100.000% kept QE LYS+ 33 - HA ASN 69 9.82 +/- 2.20 0.068% * 0.0840% (0.15 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 12.07 +/- 0.98 0.013% * 0.1680% (0.31 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.82 +/- 0.40 0.000% * 0.5337% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.81 +/- 0.28 0.000% * 0.3302% (0.61 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HB3 ASN 69 - HA ASN 69 2.51 +/- 0.10 99.952% * 98.6355% (1.00 3.31 61.52) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.07 +/- 0.17 0.046% * 0.4325% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.80 +/- 1.48 0.002% * 0.4551% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 23.11 +/- 0.52 0.000% * 0.4769% (0.80 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.5: * O T HA ASN 69 - HB2 ASN 69 2.55 +/- 0.20 99.997% * 98.9771% (1.00 3.63 61.52) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.67 +/- 0.59 0.002% * 0.4887% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 24.08 +/- 0.54 0.000% * 0.5342% (0.98 0.02 0.02) = 0.000% Distance limit 3.53 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 = 61.5: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 98.8585% (1.00 3.97 61.52) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 10.82 +/- 0.39 0.002% * 0.3618% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 17.26 +/- 1.55 0.000% * 0.3808% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.47 +/- 0.69 0.000% * 0.3990% (0.80 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HA ASN 69 - HB3 ASN 69 2.51 +/- 0.10 99.998% * 98.8794% (1.00 3.31 61.52) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.77 +/- 0.48 0.002% * 0.5354% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 24.13 +/- 0.51 0.000% * 0.5852% (0.98 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.5: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.995% * 98.9775% (1.00 3.97 61.52) = 100.000% kept QE LYS+ 66 - HB3 ASN 69 11.94 +/- 1.41 0.002% * 0.1540% (0.31 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 69 11.06 +/- 2.14 0.003% * 0.0770% (0.15 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.57 +/- 0.40 0.000% * 0.4890% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.53 +/- 0.37 0.000% * 0.3026% (0.61 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.5: * O T HB VAL 70 - HA VAL 70 3.02 +/- 0.01 97.601% * 97.0163% (1.00 4.31 83.51) = 99.999% kept HB3 ASP- 76 - HA SER 48 5.93 +/- 0.53 2.046% * 0.0256% (0.06 0.02 0.02) = 0.001% T QG GLN 17 - HA VAL 70 10.11 +/- 0.48 0.073% * 0.4459% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.91 +/- 0.87 0.094% * 0.1388% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.56 +/- 0.46 0.102% * 0.0890% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 11.71 +/- 1.04 0.034% * 0.2062% (0.46 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.87 +/- 0.22 0.016% * 0.3438% (0.76 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.15 +/- 0.59 0.006% * 0.1666% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.94 +/- 0.74 0.017% * 0.0544% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.76 +/- 0.52 0.001% * 0.4255% (0.95 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 17.57 +/- 0.88 0.003% * 0.1016% (0.23 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 17.55 +/- 0.16 0.003% * 0.0783% (0.17 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 19.38 +/- 0.53 0.001% * 0.0969% (0.22 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.94 +/- 1.25 0.001% * 0.2161% (0.48 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 20.91 +/- 0.82 0.001% * 0.1122% (0.25 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 25.12 +/- 0.73 0.000% * 0.2180% (0.48 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.41 +/- 0.40 0.000% * 0.1025% (0.23 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 24.24 +/- 1.35 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.25 +/- 1.01 0.000% * 0.0431% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 30.40 +/- 0.99 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 31.74 +/- 0.39 0.000% * 0.0203% (0.05 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 83.5: * O T QG1 VAL 70 - HA VAL 70 2.41 +/- 0.09 98.399% * 97.0216% (1.00 4.93 83.51) = 99.994% kept QD1 LEU 71 - HA VAL 70 5.50 +/- 0.62 1.504% * 0.3637% (0.92 0.02 31.38) = 0.006% HB3 LEU 63 - HA VAL 70 9.01 +/- 0.83 0.040% * 0.2230% (0.57 0.02 0.02) = 0.000% T QG1 VAL 18 - HA VAL 70 9.80 +/- 0.32 0.023% * 0.3861% (0.98 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 10.44 +/- 0.33 0.015% * 0.2389% (0.61 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 12.46 +/- 0.74 0.006% * 0.3637% (0.92 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.29 +/- 0.45 0.010% * 0.0880% (0.22 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 16.37 +/- 0.41 0.001% * 0.1871% (0.47 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 17.40 +/- 0.93 0.001% * 0.1762% (0.45 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.92 +/- 0.63 0.000% * 0.1909% (0.48 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 19.25 +/- 0.88 0.000% * 0.0828% (0.21 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.27 +/- 0.26 0.000% * 0.0897% (0.23 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.47 +/- 0.38 0.000% * 0.0508% (0.13 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 22.85 +/- 0.30 0.000% * 0.0828% (0.21 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 24.30 +/- 0.87 0.000% * 0.1158% (0.29 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 25.11 +/- 0.86 0.000% * 0.1081% (0.27 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 27.53 +/- 0.65 0.000% * 0.1762% (0.45 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 26.76 +/- 0.40 0.000% * 0.0544% (0.14 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 83.5: * O T QG2 VAL 70 - HA VAL 70 2.38 +/- 0.09 99.999% * 99.6451% (0.80 4.00 83.51) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 19.39 +/- 0.63 0.000% * 0.2414% (0.39 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.07 +/- 0.20 0.000% * 0.1135% (0.18 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.5: * O T HA VAL 70 - HB VAL 70 3.02 +/- 0.01 84.720% * 97.3361% (1.00 4.31 83.51) = 99.991% kept HA VAL 18 - QG GLN 17 4.92 +/- 0.78 7.098% * 0.0576% (0.13 0.02 51.18) = 0.005% HA1 GLY 16 - QG GLN 17 4.77 +/- 0.50 6.603% * 0.0166% (0.04 0.02 18.49) = 0.001% HA1 GLY 16 - HB VAL 70 6.41 +/- 0.60 1.183% * 0.0893% (0.20 0.02 0.02) = 0.001% HA VAL 18 - HB VAL 70 8.10 +/- 0.40 0.240% * 0.3100% (0.69 0.02 0.02) = 0.001% HB2 SER 37 - HB VAL 70 10.72 +/- 0.73 0.047% * 0.2197% (0.49 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.11 +/- 0.48 0.063% * 0.0838% (0.19 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.98 +/- 0.41 0.009% * 0.3915% (0.87 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 15.73 +/- 0.27 0.004% * 0.4513% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.35 +/- 0.42 0.002% * 0.3277% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.83 +/- 1.42 0.007% * 0.0727% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 13.56 +/- 1.21 0.012% * 0.0408% (0.09 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.71 +/- 1.74 0.005% * 0.0609% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 18.50 +/- 0.85 0.002% * 0.0838% (0.19 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 25.12 +/- 0.73 0.000% * 0.2737% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 17.57 +/- 0.88 0.002% * 0.0209% (0.05 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.41 +/- 0.40 0.000% * 0.1125% (0.25 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.94 +/- 1.25 0.000% * 0.0508% (0.11 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 782 (2.20, 2.20, 34.17 ppm): 2 diagonal assignments: * HB VAL 70 - HB VAL 70 (1.00) kept QG GLN 17 - QG GLN 17 (0.18) kept Peak 783 (0.86, 2.20, 34.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.35, residual support = 83.5: * O T QG1 VAL 70 - HB VAL 70 2.14 +/- 0.00 99.188% * 98.1925% (1.00 5.35 83.51) = 99.999% kept HB3 LEU 63 - HB VAL 70 6.19 +/- 0.80 0.212% * 0.2077% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 7.18 +/- 0.50 0.085% * 0.3386% (0.92 0.02 31.38) = 0.000% QG1 VAL 18 - QG GLN 17 5.63 +/- 0.62 0.387% * 0.0668% (0.18 0.02 51.18) = 0.000% QG1 VAL 18 - HB VAL 70 8.58 +/- 0.36 0.025% * 0.3595% (0.98 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 8.11 +/- 1.27 0.063% * 0.0629% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 70 10.39 +/- 0.73 0.009% * 0.3386% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 10.37 +/- 0.42 0.008% * 0.2225% (0.61 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.26 +/- 0.40 0.016% * 0.0681% (0.19 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.61 +/- 0.59 0.007% * 0.0386% (0.11 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 13.85 +/- 1.15 0.002% * 0.0629% (0.17 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 17.87 +/- 0.41 0.000% * 0.0413% (0.11 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 83.5: * O T QG2 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.976% * 99.9139% (0.80 4.31 83.51) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.59 +/- 0.29 0.024% * 0.0861% (0.15 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 83.5: * O T HA VAL 70 - QG1 VAL 70 2.41 +/- 0.09 99.614% * 98.0801% (1.00 4.93 83.51) = 99.999% kept HA1 GLY 16 - QG1 VAL 70 6.69 +/- 0.53 0.273% * 0.0788% (0.20 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 70 8.77 +/- 0.31 0.045% * 0.2736% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.58 +/- 0.71 0.055% * 0.1938% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.77 +/- 0.36 0.008% * 0.3454% (0.87 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 13.32 +/- 0.22 0.004% * 0.3982% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.19 +/- 0.36 0.002% * 0.2892% (0.73 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.92 +/- 0.63 0.000% * 0.2415% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.27 +/- 0.26 0.000% * 0.0993% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.35, residual support = 83.5: * O T HB VAL 70 - QG1 VAL 70 2.14 +/- 0.00 99.936% * 98.7250% (1.00 5.35 83.51) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.26 +/- 0.40 0.016% * 0.3655% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.97 +/- 0.64 0.020% * 0.1138% (0.31 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.88 +/- 0.14 0.006% * 0.2818% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 8.80 +/- 0.40 0.021% * 0.0730% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.36 +/- 0.41 0.000% * 0.3489% (0.95 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.31 +/- 0.67 0.000% * 0.0920% (0.25 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.93, residual support = 83.5: * O T QG2 VAL 70 - QG1 VAL 70 2.09 +/- 0.02 100.000% *100.0000% (0.80 4.93 83.51) = 100.000% kept Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 4.0, residual support = 83.5: * O T HA VAL 70 - QG2 VAL 70 2.38 +/- 0.09 99.556% * 97.6462% (0.54 4.00 83.51) = 99.999% kept HA VAL 18 - QG2 VAL 70 6.94 +/- 0.31 0.172% * 0.3354% (0.37 0.02 0.02) = 0.001% HA1 GLY 16 - QG2 VAL 70 6.97 +/- 0.48 0.182% * 0.0966% (0.11 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.18 +/- 0.57 0.068% * 0.2376% (0.26 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.60 +/- 0.33 0.013% * 0.4235% (0.47 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 13.16 +/- 0.31 0.004% * 0.4882% (0.54 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.27 +/- 0.32 0.003% * 0.3545% (0.39 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 19.39 +/- 0.63 0.000% * 0.2961% (0.33 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.07 +/- 0.20 0.000% * 0.1217% (0.13 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 4.31, residual support = 83.5: * O T HB VAL 70 - QG2 VAL 70 2.13 +/- 0.01 99.910% * 98.4222% (0.54 4.31 83.51) = 100.000% kept T QG GLN 17 - QG2 VAL 70 8.59 +/- 0.29 0.024% * 0.4523% (0.53 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 8.64 +/- 0.14 0.022% * 0.3488% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.68 +/- 0.73 0.026% * 0.1409% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 8.99 +/- 0.19 0.018% * 0.0903% (0.11 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.07 +/- 0.39 0.000% * 0.4317% (0.51 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 15.89 +/- 0.64 0.001% * 0.1138% (0.13 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.536, support = 4.93, residual support = 83.5: * O T QG1 VAL 70 - QG2 VAL 70 2.09 +/- 0.02 98.968% * 98.4021% (0.54 4.93 83.51) = 99.997% kept QD1 LEU 71 - QG2 VAL 70 5.32 +/- 0.33 0.427% * 0.3688% (0.50 0.02 31.38) = 0.002% HB3 LEU 63 - QG2 VAL 70 5.42 +/- 0.82 0.455% * 0.2262% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - QG2 VAL 70 7.07 +/- 0.32 0.069% * 0.3916% (0.53 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.11 +/- 0.32 0.066% * 0.2423% (0.33 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 9.25 +/- 0.60 0.015% * 0.3688% (0.50 0.02 0.02) = 0.000% Distance limit 2.98 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 (0.43) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 126.9: * O T HB2 LEU 71 - HA LEU 71 2.97 +/- 0.03 98.973% * 98.3317% (1.00 5.31 126.95) = 99.998% kept HB VAL 41 - HA LEU 71 7.56 +/- 1.17 0.652% * 0.1264% (0.34 0.02 2.75) = 0.001% HB3 GLN 17 - HA LEU 71 8.23 +/- 0.76 0.269% * 0.2398% (0.65 0.02 0.02) = 0.001% QB LYS+ 65 - HA LEU 71 10.71 +/- 0.35 0.047% * 0.3699% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.76 +/- 0.25 0.045% * 0.1950% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.91 +/- 0.93 0.007% * 0.3578% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.75 +/- 0.71 0.007% * 0.0825% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 20.34 +/- 0.52 0.001% * 0.2968% (0.80 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): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.0: * O T HB3 LEU 71 - HA LEU 71 2.66 +/- 0.07 99.994% * 98.5254% (1.00 4.31 126.95) = 100.000% kept QG2 THR 94 - HA LEU 71 14.29 +/- 0.26 0.004% * 0.3317% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 18.24 +/- 0.29 0.001% * 0.1715% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 22.59 +/- 0.81 0.000% * 0.4528% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 23.04 +/- 0.42 0.000% * 0.3138% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 24.16 +/- 0.39 0.000% * 0.2048% (0.45 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 4.05, residual support = 119.3: * T QD1 LEU 71 - HA LEU 71 3.64 +/- 0.38 90.475% * 47.3914% (1.00 3.99 126.95) = 91.953% kept QG1 VAL 70 - HA LEU 71 5.64 +/- 0.02 7.223% * 51.8940% (0.92 4.74 31.38) = 8.038% kept QG1 VAL 18 - HA LEU 71 7.07 +/- 0.31 1.894% * 0.1982% (0.84 0.02 0.02) = 0.008% HB3 LEU 63 - HA LEU 71 9.68 +/- 1.00 0.338% * 0.0809% (0.34 0.02 0.02) = 0.001% HB3 LEU 104 - HA LEU 71 13.32 +/- 0.34 0.042% * 0.1982% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 14.36 +/- 0.70 0.028% * 0.2373% (1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.0: * T QD2 LEU 71 - HA LEU 71 1.97 +/- 0.06 99.829% * 98.4406% (1.00 5.00 126.95) = 100.000% kept QD1 LEU 67 - HA LEU 71 6.89 +/- 0.77 0.130% * 0.1765% (0.45 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 7.43 +/- 0.35 0.037% * 0.1619% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.41 +/- 0.39 0.002% * 0.2705% (0.69 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.64 +/- 0.80 0.001% * 0.3860% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.51 +/- 0.38 0.001% * 0.2229% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 14.61 +/- 0.39 0.001% * 0.3416% (0.87 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): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.0: * O T HA LEU 71 - HB2 LEU 71 2.97 +/- 0.03 99.762% * 99.7751% (1.00 5.31 126.95) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.37 +/- 0.39 0.208% * 0.0837% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.61 +/- 0.54 0.029% * 0.1412% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 127.0: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 98.7189% (1.00 4.97 126.95) = 100.000% kept QG2 THR 94 - HB2 LEU 71 13.67 +/- 0.44 0.000% * 0.2882% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 16.89 +/- 0.48 0.000% * 0.1490% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 23.65 +/- 0.79 0.000% * 0.3934% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 23.85 +/- 0.45 0.000% * 0.2726% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 24.18 +/- 0.57 0.000% * 0.1779% (0.45 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 126.9: * O T QD1 LEU 71 - HB2 LEU 71 2.32 +/- 0.08 99.619% * 98.4315% (1.00 4.94 126.95) = 99.999% kept QG1 VAL 70 - HB2 LEU 71 6.14 +/- 0.28 0.311% * 0.3680% (0.92 0.02 31.38) = 0.001% QG1 VAL 18 - HB2 LEU 71 8.23 +/- 0.42 0.054% * 0.3330% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.12 +/- 0.43 0.005% * 0.3330% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 10.96 +/- 1.00 0.011% * 0.1360% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 15.43 +/- 0.73 0.001% * 0.3986% (1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 126.9: * O T QD2 LEU 71 - HB2 LEU 71 3.21 +/- 0.01 97.597% * 98.5649% (1.00 5.44 126.95) = 99.996% kept QD2 LEU 40 - HB2 LEU 71 6.38 +/- 0.42 1.743% * 0.1490% (0.41 0.02 0.02) = 0.003% QD1 LEU 67 - HB2 LEU 71 7.75 +/- 0.48 0.557% * 0.1625% (0.45 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 11.90 +/- 0.76 0.041% * 0.3552% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 12.10 +/- 0.37 0.035% * 0.2052% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.39 +/- 0.49 0.019% * 0.2489% (0.69 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 15.66 +/- 0.32 0.007% * 0.3143% (0.87 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 127.0: * O T HA LEU 71 - HB3 LEU 71 2.66 +/- 0.07 99.906% * 99.7235% (1.00 4.31 126.95) = 100.000% kept HA VAL 43 - HB3 LEU 71 9.03 +/- 0.82 0.079% * 0.1029% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 11.69 +/- 0.97 0.016% * 0.1735% (0.38 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 127.0: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.792% * 98.2229% (1.00 4.97 126.95) = 100.000% kept HB VAL 41 - HB3 LEU 71 6.11 +/- 1.30 0.203% * 0.1347% (0.34 0.02 2.75) = 0.000% HB3 GLN 17 - HB3 LEU 71 10.45 +/- 0.95 0.003% * 0.2555% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.82 +/- 0.33 0.001% * 0.3940% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.52 +/- 1.00 0.001% * 0.3811% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.45 +/- 0.33 0.001% * 0.2078% (0.53 0.02 0.02) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.57 +/- 0.71 0.000% * 0.0879% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 21.27 +/- 0.68 0.000% * 0.3162% (0.80 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.68, residual support = 126.9: * O T QD1 LEU 71 - HB3 LEU 71 2.49 +/- 0.30 99.254% * 97.9074% (1.00 3.68 126.95) = 99.996% kept QG1 VAL 70 - HB3 LEU 71 6.22 +/- 0.54 0.606% * 0.4909% (0.92 0.02 31.38) = 0.003% QG1 VAL 18 - HB3 LEU 71 8.33 +/- 0.80 0.116% * 0.4442% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HB3 LEU 71 12.82 +/- 0.60 0.007% * 0.4442% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 11.28 +/- 1.02 0.015% * 0.1814% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 15.62 +/- 0.60 0.002% * 0.5318% (1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.0: * O T QD2 LEU 71 - HB3 LEU 71 2.41 +/- 0.05 99.701% * 98.2479% (1.00 4.44 126.95) = 99.999% kept QD2 LEU 40 - HB3 LEU 71 7.01 +/- 0.53 0.192% * 0.1819% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 71 7.99 +/- 0.59 0.092% * 0.1984% (0.45 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.67 +/- 0.88 0.005% * 0.4337% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.85 +/- 0.43 0.004% * 0.2505% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.59 +/- 0.99 0.003% * 0.3039% (0.69 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 15.90 +/- 0.35 0.001% * 0.3838% (0.87 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 126.9: * T HA LEU 71 - QD1 LEU 71 3.64 +/- 0.38 99.042% * 99.7015% (1.00 3.99 126.95) = 99.999% kept HA VAL 43 - QD1 LEU 71 8.51 +/- 0.60 0.662% * 0.1111% (0.22 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 9.78 +/- 0.95 0.296% * 0.1873% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 126.9: * O T HB2 LEU 71 - QD1 LEU 71 2.32 +/- 0.08 99.133% * 98.2101% (1.00 4.94 126.95) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.89 +/- 1.08 0.810% * 0.1357% (0.34 0.02 2.75) = 0.001% HB3 GLN 17 - QD1 LEU 71 9.17 +/- 1.00 0.034% * 0.2573% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.91 +/- 0.97 0.007% * 0.3838% (0.97 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.97 +/- 0.51 0.005% * 0.3968% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.91 +/- 0.48 0.006% * 0.2093% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 12.14 +/- 0.53 0.005% * 0.0885% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 18.94 +/- 0.77 0.000% * 0.3185% (0.80 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.68, residual support = 127.0: * O T HB3 LEU 71 - QD1 LEU 71 2.49 +/- 0.30 99.989% * 98.2768% (1.00 3.68 126.95) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.89 +/- 0.47 0.008% * 0.3876% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 15.44 +/- 0.63 0.003% * 0.2004% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 21.71 +/- 0.66 0.000% * 0.5291% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 21.95 +/- 0.71 0.000% * 0.3667% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 22.15 +/- 0.58 0.000% * 0.2393% (0.45 0.02 0.02) = 0.000% Distance limit 3.40 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): 7 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 127.0: * O T QD2 LEU 71 - QD1 LEU 71 2.06 +/- 0.06 99.874% * 98.1151% (1.00 4.12 126.95) = 100.000% kept QD2 LEU 40 - QD1 LEU 71 7.08 +/- 0.41 0.065% * 0.1957% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 71 8.15 +/- 0.84 0.050% * 0.2134% (0.45 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 11.21 +/- 0.64 0.004% * 0.4666% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 11.92 +/- 0.87 0.003% * 0.3270% (0.69 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 11.66 +/- 0.36 0.003% * 0.2695% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 14.77 +/- 0.52 0.001% * 0.4129% (0.87 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 127.0: * T HA LEU 71 - QD2 LEU 71 1.97 +/- 0.06 99.975% * 99.7614% (1.00 5.00 126.95) = 100.000% kept HA ALA 20 - QD2 LEU 71 9.14 +/- 0.35 0.010% * 0.1498% (0.38 0.02 0.02) = 0.000% HA VAL 43 - QD2 LEU 71 8.63 +/- 0.33 0.015% * 0.0888% (0.22 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 126.9: * O T HB2 LEU 71 - QD2 LEU 71 3.21 +/- 0.01 97.228% * 98.3723% (1.00 5.44 126.95) = 99.995% kept HB3 GLN 17 - QD2 LEU 71 6.92 +/- 0.84 1.323% * 0.2340% (0.65 0.02 0.02) = 0.003% HB VAL 41 - QD2 LEU 71 7.31 +/- 1.10 1.231% * 0.1234% (0.34 0.02 2.75) = 0.002% QB LYS+ 65 - QD2 LEU 71 10.16 +/- 0.37 0.099% * 0.3609% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.56 +/- 0.24 0.078% * 0.1903% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 13.34 +/- 0.81 0.020% * 0.3490% (0.97 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.54 +/- 0.57 0.018% * 0.0805% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 18.52 +/- 0.46 0.003% * 0.2896% (0.80 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 127.0: * O T HB3 LEU 71 - QD2 LEU 71 2.41 +/- 0.05 99.995% * 98.5672% (1.00 4.44 126.95) = 100.000% kept QG2 THR 94 - QD2 LEU 71 13.21 +/- 0.29 0.004% * 0.3223% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.32 +/- 0.47 0.001% * 0.1666% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.75 +/- 0.71 0.000% * 0.4399% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 21.18 +/- 0.39 0.000% * 0.3049% (0.69 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.97 +/- 0.33 0.000% * 0.1990% (0.45 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 126.9: * O T QD1 LEU 71 - QD2 LEU 71 2.06 +/- 0.06 99.729% * 98.1269% (1.00 4.12 126.95) = 99.999% kept QG1 VAL 70 - QD2 LEU 71 6.02 +/- 0.19 0.163% * 0.4394% (0.92 0.02 31.38) = 0.001% QG1 VAL 18 - QD2 LEU 71 6.61 +/- 0.32 0.097% * 0.3976% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 10.07 +/- 0.86 0.008% * 0.1624% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 12.77 +/- 0.33 0.002% * 0.3976% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 13.58 +/- 0.60 0.001% * 0.4760% (1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 3.73, residual support = 84.1: * O T HB2 PHE 72 - HA PHE 72 3.06 +/- 0.01 98.237% * 99.2981% (0.64 3.73 84.07) = 99.992% kept HA ALA 64 - HA PHE 72 6.02 +/- 0.22 1.725% * 0.4628% (0.55 0.02 40.19) = 0.008% HB3 ASN 69 - HA PHE 72 11.40 +/- 0.40 0.038% * 0.2392% (0.29 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.59, residual support = 84.1: * O T HB3 PHE 72 - HA PHE 72 2.67 +/- 0.06 99.368% * 97.5206% (0.66 4.59 84.07) = 99.997% kept HB2 ASP- 44 - HA PHE 72 6.69 +/- 0.33 0.424% * 0.4631% (0.72 0.02 0.02) = 0.002% QG GLU- 15 - HA PHE 72 8.16 +/- 1.07 0.171% * 0.4852% (0.76 0.02 0.02) = 0.001% QG GLU- 14 - HA PHE 72 11.38 +/- 0.96 0.020% * 0.4519% (0.71 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 13.60 +/- 0.38 0.006% * 0.2195% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 16.25 +/- 0.98 0.002% * 0.3920% (0.61 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 12.74 +/- 0.47 0.009% * 0.0755% (0.12 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 18.71 +/- 1.64 0.001% * 0.3920% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 3.73, residual support = 84.1: * O T HA PHE 72 - HB2 PHE 72 3.06 +/- 0.01 100.000% *100.0000% (0.64 3.73 84.07) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.58, residual support = 84.1: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.934% * 96.8397% (0.72 3.58 84.07) = 100.000% kept QG GLU- 15 - HB2 PHE 72 6.91 +/- 1.03 0.043% * 0.6185% (0.83 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 72 7.41 +/- 0.31 0.018% * 0.5903% (0.79 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 9.77 +/- 0.81 0.004% * 0.5761% (0.77 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 13.75 +/- 0.53 0.000% * 0.2798% (0.37 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.15 +/- 1.57 0.000% * 0.4997% (0.67 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 18.05 +/- 0.99 0.000% * 0.4997% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 13.87 +/- 0.56 0.000% * 0.0963% (0.13 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.59, residual support = 84.1: * O T HA PHE 72 - HB3 PHE 72 2.67 +/- 0.06 100.000% *100.0000% (0.66 4.59 84.07) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.58, residual support = 84.1: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.798% * 99.2683% (0.72 3.58 84.07) = 99.999% kept HA ALA 64 - HB3 PHE 72 4.97 +/- 0.25 0.201% * 0.4824% (0.63 0.02 40.19) = 0.001% HB3 ASN 69 - HB3 PHE 72 12.23 +/- 0.27 0.001% * 0.2493% (0.33 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 159.6: * O T HB2 LEU 73 - HA LEU 73 2.92 +/- 0.05 99.959% * 97.6842% (1.00 5.00 159.56) = 100.000% kept QD LYS+ 99 - HA LEU 73 14.23 +/- 0.85 0.008% * 0.3607% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.94 +/- 1.18 0.004% * 0.3696% (0.95 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 13.25 +/- 0.25 0.012% * 0.1206% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.72 +/- 0.51 0.004% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.27 +/- 0.70 0.002% * 0.3771% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 14.64 +/- 0.89 0.007% * 0.0870% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.10 +/- 0.95 0.002% * 0.1606% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.75 +/- 0.79 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 21.93 +/- 0.47 0.001% * 0.2528% (0.65 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 159.6: * O T HB3 LEU 73 - HA LEU 73 2.24 +/- 0.04 98.743% * 96.7713% (1.00 5.00 159.56) = 99.999% kept HB3 LYS+ 74 - HA LEU 73 4.80 +/- 0.32 1.114% * 0.0678% (0.18 0.02 39.84) = 0.001% HB VAL 42 - HA LEU 73 7.18 +/- 0.60 0.104% * 0.3837% (0.99 0.02 2.54) = 0.000% HG3 LYS+ 33 - HA LEU 73 11.20 +/- 0.49 0.007% * 0.3736% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 10.83 +/- 0.43 0.008% * 0.1453% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.94 +/- 1.09 0.003% * 0.3837% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 10.46 +/- 0.68 0.010% * 0.0965% (0.25 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 11.35 +/- 0.31 0.006% * 0.1320% (0.34 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 15.14 +/- 1.09 0.001% * 0.2504% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 13.82 +/- 0.59 0.002% * 0.1453% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.30 +/- 0.92 0.001% * 0.3573% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.48 +/- 0.85 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 21.84 +/- 0.34 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 18.35 +/- 1.10 0.000% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 19.90 +/- 0.70 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 159.6: * T QD1 LEU 73 - HA LEU 73 3.93 +/- 0.07 98.007% * 98.4471% (1.00 5.00 159.56) = 99.994% kept QD2 LEU 80 - HA LEU 73 8.79 +/- 0.50 0.849% * 0.3153% (0.80 0.02 0.02) = 0.003% T QD1 LEU 63 - HA LEU 73 9.45 +/- 0.36 0.528% * 0.3938% (1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HA LEU 73 10.78 +/- 0.50 0.242% * 0.2229% (0.57 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 12.93 +/- 0.47 0.079% * 0.2229% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 10.72 +/- 0.48 0.248% * 0.0690% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 14.08 +/- 0.22 0.047% * 0.3289% (0.84 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 158.5: * T QD2 LEU 73 - HA LEU 73 2.73 +/- 0.64 98.105% * 25.4493% (1.00 0.02 159.56) = 99.349% kept QG1 VAL 43 - HA LEU 73 5.98 +/- 0.66 1.549% * 7.0759% (0.28 0.02 9.63) = 0.436% QG1 VAL 41 - HA LEU 73 8.25 +/- 0.24 0.233% * 11.4097% (0.45 0.02 0.02) = 0.106% HG LEU 31 - HA LEU 73 9.57 +/- 0.48 0.103% * 24.5604% (0.97 0.02 1.23) = 0.100% QD1 ILE 56 - HA LEU 73 14.29 +/- 0.22 0.009% * 22.8237% (0.90 0.02 0.02) = 0.009% T HG3 LYS+ 121 - HA LEU 73 19.34 +/- 0.89 0.001% * 8.6810% (0.34 0.02 0.02) = 0.001% Distance limit 3.20 A violated in 9 structures by 0.11 A, eliminated. Peak unassigned. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 159.6: * O T HA LEU 73 - HB2 LEU 73 2.92 +/- 0.05 100.000% *100.0000% (1.00 5.00 159.56) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 833 (1.70, 1.70, 46.21 ppm): 1 diagonal assignment: * HB2 LEU 73 - HB2 LEU 73 (1.00) kept Peak 834 (1.38, 1.70, 46.21 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 159.6: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.868% * 96.7713% (1.00 5.00 159.56) = 100.000% kept HB VAL 42 - HB2 LEU 73 7.18 +/- 0.55 0.024% * 0.3837% (0.99 0.02 2.54) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.75 +/- 0.31 0.085% * 0.0678% (0.18 0.02 39.84) = 0.000% HG LEU 98 - HB2 LEU 73 8.46 +/- 0.84 0.009% * 0.0965% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 9.04 +/- 0.58 0.006% * 0.1453% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 9.35 +/- 0.32 0.004% * 0.1320% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 11.26 +/- 0.58 0.002% * 0.3736% (0.97 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.35 +/- 1.11 0.000% * 0.3573% (0.92 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 15.23 +/- 0.93 0.000% * 0.3837% (0.99 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 13.12 +/- 0.64 0.001% * 0.1453% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 17.58 +/- 0.95 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.95 +/- 1.33 0.000% * 0.2504% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.56 +/- 0.47 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 17.80 +/- 1.13 0.000% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 20.59 +/- 0.78 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 159.6: * O T QD1 LEU 73 - HB2 LEU 73 2.38 +/- 0.08 99.766% * 98.4470% (1.00 5.00 159.56) = 99.999% kept QD2 LEU 80 - HB2 LEU 73 7.29 +/- 0.63 0.141% * 0.3153% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - HB2 LEU 73 9.65 +/- 0.39 0.025% * 0.3938% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 8.57 +/- 0.46 0.049% * 0.0690% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.19 +/- 0.58 0.010% * 0.2230% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 12.23 +/- 0.62 0.006% * 0.2230% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 14.17 +/- 0.37 0.002% * 0.3289% (0.84 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 159.5: * O T QD2 LEU 73 - HB2 LEU 73 2.82 +/- 0.41 76.815% * 99.0151% (1.00 5.89 159.56) = 99.970% kept QG1 VAL 43 - HB2 LEU 73 3.96 +/- 0.80 22.570% * 0.0935% (0.28 0.02 9.63) = 0.028% HG LEU 31 - HB2 LEU 73 7.43 +/- 0.39 0.265% * 0.3245% (0.97 0.02 1.23) = 0.001% QG1 VAL 41 - HB2 LEU 73 7.25 +/- 0.32 0.344% * 0.1507% (0.45 0.02 0.02) = 0.001% T QD1 ILE 56 - HB2 LEU 73 14.13 +/- 0.22 0.005% * 0.3015% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 18.91 +/- 1.04 0.001% * 0.1147% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 159.6: * O T HA LEU 73 - HB3 LEU 73 2.24 +/- 0.04 100.000% *100.0000% (1.00 5.00 159.56) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 838 (1.70, 1.38, 46.21 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 159.6: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 97.6842% (1.00 5.00 159.56) = 100.000% kept QD LYS+ 99 - HB3 LEU 73 14.08 +/- 0.77 0.000% * 0.3607% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 15.50 +/- 1.36 0.000% * 0.3696% (0.95 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 14.21 +/- 0.22 0.000% * 0.1206% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.42 +/- 0.67 0.000% * 0.3771% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 16.39 +/- 0.55 0.000% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 14.28 +/- 0.84 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 73 17.26 +/- 0.93 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.30 +/- 0.94 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 23.25 +/- 0.49 0.000% * 0.2528% (0.65 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 159.6: * O T QD1 LEU 73 - HB3 LEU 73 2.28 +/- 0.09 99.851% * 98.4314% (1.00 4.95 159.56) = 100.000% kept T QD2 LEU 80 - HB3 LEU 73 7.38 +/- 0.53 0.100% * 0.3185% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 73 10.53 +/- 0.36 0.011% * 0.3978% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 9.00 +/- 0.54 0.028% * 0.0697% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.91 +/- 0.56 0.005% * 0.2252% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 12.90 +/- 0.49 0.003% * 0.2252% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.17 +/- 0.27 0.001% * 0.3323% (0.84 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 159.6: * O T QD2 LEU 73 - HB3 LEU 73 2.82 +/- 0.36 95.602% * 99.0151% (1.00 5.89 159.56) = 99.995% kept T QG1 VAL 43 - HB3 LEU 73 5.23 +/- 0.78 3.725% * 0.0935% (0.28 0.02 9.63) = 0.004% HG LEU 31 - HB3 LEU 73 7.53 +/- 0.45 0.350% * 0.3245% (0.97 0.02 1.23) = 0.001% QG1 VAL 41 - HB3 LEU 73 7.55 +/- 0.24 0.318% * 0.1507% (0.45 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 LEU 73 15.21 +/- 0.20 0.005% * 0.3015% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 20.00 +/- 0.93 0.001% * 0.1147% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 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 = 159.6: * T HA LEU 73 - QD1 LEU 73 3.93 +/- 0.07 99.385% * 99.5046% (1.00 5.00 159.56) = 99.998% kept T HA LEU 73 - QD1 LEU 63 9.45 +/- 0.36 0.535% * 0.3980% (1.00 0.02 0.02) = 0.002% T HA LEU 73 - QD1 LEU 104 12.93 +/- 0.47 0.080% * 0.0974% (0.24 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 843 (1.70, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.838, support = 4.32, residual support = 130.2: * O T HB2 LEU 73 - QD1 LEU 73 2.38 +/- 0.08 15.790% * 88.0641% (1.00 5.00 159.56) = 79.143% kept QD LYS+ 99 - QD1 LEU 104 2.01 +/- 0.38 53.096% * 6.8902% (0.23 1.73 18.86) = 20.822% kept T HB3 LYS+ 99 - QD1 LEU 104 2.18 +/- 0.27 30.952% * 0.0192% (0.05 0.02 18.86) = 0.034% QG1 ILE 56 - QD1 LEU 63 5.75 +/- 0.32 0.082% * 0.1087% (0.31 0.02 0.02) = 0.001% QD LYS+ 102 - QD1 LEU 104 6.76 +/- 0.88 0.041% * 0.0354% (0.10 0.02 0.27) = 0.000% T HB2 LEU 73 - QD1 LEU 63 9.65 +/- 0.39 0.004% * 0.3523% (1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.78 +/- 0.46 0.003% * 0.3332% (0.95 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 9.46 +/- 0.45 0.004% * 0.2279% (0.65 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 10.20 +/- 0.62 0.003% * 0.3252% (0.92 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 10.38 +/- 0.78 0.003% * 0.3252% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.60 +/- 0.41 0.007% * 0.0816% (0.23 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.86 +/- 1.19 0.001% * 0.3332% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.60 +/- 0.35 0.002% * 0.2137% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.04 +/- 0.58 0.001% * 0.3159% (0.90 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.16 +/- 0.32 0.001% * 0.3400% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 10.05 +/- 0.66 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.82 +/- 0.59 0.002% * 0.0784% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 12.52 +/- 0.72 0.001% * 0.1448% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.19 +/- 0.42 0.000% * 0.3400% (0.97 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 12.23 +/- 0.62 0.001% * 0.0862% (0.24 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.69 +/- 0.24 0.001% * 0.1087% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.64 +/- 1.00 0.001% * 0.1448% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.83 +/- 0.45 0.000% * 0.2137% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 12.21 +/- 0.47 0.001% * 0.0558% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 19.71 +/- 0.80 0.000% * 0.3159% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 19.35 +/- 0.46 0.000% * 0.2279% (0.65 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.73 +/- 0.28 0.000% * 0.0266% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 17.97 +/- 0.65 0.000% * 0.0773% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.59 +/- 0.55 0.000% * 0.0832% (0.24 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.66 +/- 0.39 0.000% * 0.0523% (0.15 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.95, residual support = 159.5: * O T HB3 LEU 73 - QD1 LEU 73 2.28 +/- 0.09 96.060% * 92.5330% (1.00 4.95 159.56) = 99.991% kept HB VAL 42 - QD1 LEU 63 4.88 +/- 0.47 1.318% * 0.3706% (0.99 0.02 0.02) = 0.005% HB VAL 42 - QD1 LEU 73 6.52 +/- 0.29 0.189% * 0.3706% (0.99 0.02 2.54) = 0.001% HG3 LYS+ 33 - QD1 LEU 73 7.09 +/- 0.55 0.126% * 0.3609% (0.97 0.02 0.02) = 0.001% QB LEU 98 - QD1 LEU 73 6.32 +/- 0.47 0.238% * 0.1403% (0.38 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 6.19 +/- 0.55 0.285% * 0.0932% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 6.96 +/- 1.10 0.205% * 0.0913% (0.24 0.02 0.27) = 0.000% QB LEU 98 - QD1 LEU 104 5.66 +/- 0.23 0.438% * 0.0344% (0.09 0.02 6.33) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.94 +/- 0.42 0.028% * 0.3706% (0.99 0.02 1.48) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.93 +/- 0.17 0.131% * 0.0655% (0.18 0.02 39.84) = 0.000% HB VAL 42 - QD1 LEU 104 7.68 +/- 0.59 0.076% * 0.0907% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.68 +/- 0.31 0.017% * 0.3452% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.26 +/- 1.20 0.391% * 0.0141% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.53 +/- 0.30 0.037% * 0.1403% (0.38 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 8.62 +/- 0.35 0.036% * 0.1276% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 7.75 +/- 0.74 0.079% * 0.0577% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.11 +/- 0.22 0.049% * 0.0845% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.41 +/- 0.47 0.011% * 0.3665% (0.98 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 10.53 +/- 0.36 0.010% * 0.3739% (1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.72 +/- 0.37 0.163% * 0.0228% (0.06 0.02 6.33) = 0.000% QB LEU 98 - QD1 LEU 63 9.70 +/- 0.31 0.017% * 0.1403% (0.38 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.21 +/- 0.56 0.024% * 0.0932% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.02 +/- 0.90 0.005% * 0.3452% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.33 +/- 0.81 0.003% * 0.3731% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.97 +/- 0.74 0.002% * 0.3706% (0.99 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.50 +/- 1.31 0.003% * 0.2419% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.62 +/- 0.42 0.010% * 0.0655% (0.18 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.63 +/- 0.42 0.010% * 0.0655% (0.18 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.15 +/- 0.18 0.004% * 0.1276% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 14.90 +/- 0.97 0.001% * 0.3731% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 12.15 +/- 0.96 0.005% * 0.0883% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.06 +/- 0.54 0.003% * 0.1403% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 15.37 +/- 0.72 0.001% * 0.3609% (0.97 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 12.90 +/- 0.49 0.003% * 0.0915% (0.24 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 10.87 +/- 0.84 0.010% * 0.0160% (0.04 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 17.17 +/- 0.78 0.001% * 0.2419% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 15.63 +/- 0.69 0.001% * 0.0907% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 19.82 +/- 0.34 0.000% * 0.3665% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 15.00 +/- 1.03 0.001% * 0.0577% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.56 +/- 0.33 0.001% * 0.0312% (0.08 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 17.47 +/- 1.55 0.001% * 0.0592% (0.16 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.36 +/- 0.67 0.001% * 0.0655% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 18.33 +/- 0.31 0.000% * 0.0897% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.33 +/- 0.40 0.001% * 0.0344% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.16 +/- 0.53 0.001% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 159.5: * O T QD2 LEU 73 - QD1 LEU 73 1.93 +/- 0.03 90.680% * 97.4130% (1.00 5.89 159.56) = 99.987% kept QG1 VAL 43 - QD1 LEU 73 3.37 +/- 0.80 7.194% * 0.0920% (0.28 0.02 9.63) = 0.007% HG LEU 31 - QD1 LEU 73 4.22 +/- 0.36 1.006% * 0.3192% (0.97 0.02 1.23) = 0.004% T QG1 VAL 41 - QD1 LEU 73 4.44 +/- 0.23 0.650% * 0.1483% (0.45 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 63 6.47 +/- 0.33 0.068% * 0.2967% (0.90 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 63 7.66 +/- 0.82 0.030% * 0.3308% (1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.32 +/- 0.35 0.225% * 0.0363% (0.11 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.09 +/- 0.29 0.038% * 0.0920% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 8.23 +/- 0.65 0.018% * 0.1128% (0.34 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.97 +/- 0.34 0.009% * 0.1483% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 7.00 +/- 0.57 0.047% * 0.0276% (0.08 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 8.89 +/- 0.52 0.010% * 0.0810% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.00 +/- 0.60 0.020% * 0.0225% (0.07 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 13.46 +/- 0.23 0.001% * 0.2967% (0.90 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 14.12 +/- 0.66 0.001% * 0.3192% (0.97 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 12.16 +/- 0.91 0.002% * 0.0781% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 13.87 +/- 0.29 0.001% * 0.0726% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 15.97 +/- 0.75 0.000% * 0.1128% (0.34 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 159.6: * T HA LEU 73 - QD2 LEU 73 2.73 +/- 0.64 99.998% * 99.8843% (1.00 5.89 159.56) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.34 +/- 0.89 0.002% * 0.1157% (0.34 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 159.6: * O T HB2 LEU 73 - QD2 LEU 73 2.82 +/- 0.41 99.209% * 97.2624% (1.00 5.89 159.56) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 7.59 +/- 0.56 0.361% * 0.0729% (0.22 0.02 2.33) = 0.000% QD LYS+ 99 - QD2 LEU 73 9.74 +/- 0.66 0.083% * 0.3049% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 10.78 +/- 1.31 0.066% * 0.1065% (0.32 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 10.02 +/- 0.62 0.068% * 0.1040% (0.31 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.88 +/- 1.51 0.022% * 0.3124% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 9.76 +/- 0.90 0.070% * 0.0735% (0.22 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 11.58 +/- 0.99 0.022% * 0.1019% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 12.94 +/- 0.99 0.013% * 0.1358% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 14.96 +/- 1.34 0.005% * 0.3187% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.13 +/- 1.08 0.007% * 0.2003% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 11.17 +/- 0.74 0.037% * 0.0251% (0.08 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.08 +/- 1.25 0.018% * 0.0463% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 17.54 +/- 0.71 0.002% * 0.2137% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 18.90 +/- 1.35 0.001% * 0.2962% (0.90 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 13.85 +/- 0.70 0.010% * 0.0348% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 16.82 +/- 1.13 0.003% * 0.1010% (0.31 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 18.91 +/- 1.04 0.002% * 0.1126% (0.34 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 20.99 +/- 1.00 0.001% * 0.1087% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 20.68 +/- 0.88 0.001% * 0.0683% (0.21 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.38, 0.78, 24.39 ppm): 30 chemical-shift based assignments, quality = 0.927, support = 5.9, residual support = 170.7: * O T HB3 LEU 73 - QD2 LEU 73 2.82 +/- 0.36 37.321% * 91.5439% (1.00 5.89 159.56) = 92.259% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.56 +/- 0.30 58.412% * 4.8895% (0.05 5.98 304.46) = 7.712% kept HB VAL 42 - QD2 LEU 73 4.74 +/- 0.72 2.963% * 0.3081% (0.99 0.02 2.54) = 0.025% HG LEU 98 - QD2 LEU 73 6.54 +/- 1.23 0.522% * 0.0775% (0.25 0.02 0.02) = 0.001% QB LEU 98 - QD2 LEU 73 6.83 +/- 0.80 0.288% * 0.1167% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD2 LEU 73 7.64 +/- 0.93 0.095% * 0.3000% (0.97 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 73 6.36 +/- 0.20 0.269% * 0.0544% (0.18 0.02 39.84) = 0.000% QB ALA 84 - QD2 LEU 73 9.56 +/- 0.95 0.033% * 0.1060% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 11.93 +/- 1.42 0.009% * 0.2870% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.81 +/- 0.75 0.007% * 0.3081% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 10.88 +/- 1.03 0.013% * 0.0979% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 13.78 +/- 0.92 0.003% * 0.3102% (1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.27 +/- 1.16 0.007% * 0.1167% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.87 +/- 1.31 0.004% * 0.2011% (0.65 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.13 +/- 0.86 0.033% * 0.0186% (0.06 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 12.23 +/- 0.98 0.005% * 0.1051% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 14.56 +/- 1.58 0.002% * 0.1058% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 12.61 +/- 0.77 0.004% * 0.0398% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.53 +/- 0.99 0.000% * 0.3047% (0.98 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 13.79 +/- 1.41 0.003% * 0.0480% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 16.44 +/- 0.59 0.001% * 0.1039% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 13.55 +/- 0.89 0.003% * 0.0264% (0.09 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 15.82 +/- 0.69 0.001% * 0.0544% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.05 +/- 0.79 0.000% * 0.1051% (0.34 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 20.00 +/- 0.93 0.000% * 0.1060% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 18.14 +/- 0.91 0.000% * 0.0398% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 21.91 +/- 1.25 0.000% * 0.1023% (0.33 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 19.75 +/- 0.82 0.000% * 0.0362% (0.12 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 24.76 +/- 1.57 0.000% * 0.0686% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.95 +/- 0.89 0.000% * 0.0186% (0.06 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 159.6: * O T QD1 LEU 73 - QD2 LEU 73 1.93 +/- 0.03 99.773% * 98.1243% (1.00 5.89 159.56) = 100.000% kept T QD1 LEU 63 - QD2 LEU 73 7.66 +/- 0.82 0.033% * 0.3332% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.80 +/- 0.57 0.026% * 0.2668% (0.80 0.02 0.02) = 0.000% T QD1 LEU 104 - HG3 LYS+ 121 7.00 +/- 0.57 0.052% * 0.0643% (0.19 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.57 +/- 0.80 0.016% * 0.1887% (0.57 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.23 +/- 0.64 0.043% * 0.0643% (0.19 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 8.23 +/- 0.65 0.019% * 0.1136% (0.34 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 8.89 +/- 0.52 0.011% * 0.1887% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 8.47 +/- 0.66 0.016% * 0.0584% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.47 +/- 0.38 0.007% * 0.0949% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 11.83 +/- 0.68 0.002% * 0.2783% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 15.97 +/- 0.75 0.000% * 0.1136% (0.34 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.94 +/- 1.27 0.000% * 0.0910% (0.27 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 21.04 +/- 0.75 0.000% * 0.0199% (0.06 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 175.5: * O T HB2 LYS+ 74 - HA LYS+ 74 2.61 +/- 0.14 99.859% * 98.3581% (0.64 6.31 175.45) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.24 +/- 0.29 0.109% * 0.2047% (0.42 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.37 +/- 0.66 0.004% * 0.3489% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 13.71 +/- 0.93 0.006% * 0.1744% (0.36 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 15.49 +/- 1.01 0.002% * 0.2673% (0.55 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 12.86 +/- 1.32 0.009% * 0.0681% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.48 +/- 0.62 0.006% * 0.0681% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.47 +/- 0.60 0.004% * 0.0970% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 18.10 +/- 0.24 0.001% * 0.2673% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 18.19 +/- 1.11 0.001% * 0.1460% (0.30 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 175.5: * O T HG2 LYS+ 74 - HA LYS+ 74 2.65 +/- 0.29 99.695% * 98.2807% (0.80 6.28 175.45) = 99.999% kept HG13 ILE 19 - HA LYS+ 74 8.81 +/- 0.29 0.091% * 0.2889% (0.74 0.02 7.23) = 0.000% HG LEU 71 - HA LYS+ 74 11.17 +/- 1.43 0.033% * 0.3122% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 74 8.15 +/- 0.20 0.139% * 0.0619% (0.16 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 11.58 +/- 0.31 0.017% * 0.1403% (0.36 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.32 +/- 0.39 0.013% * 0.1898% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 12.80 +/- 0.33 0.009% * 0.1898% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 16.81 +/- 0.98 0.002% * 0.3122% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.68 +/- 0.36 0.001% * 0.1174% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 21.17 +/- 0.56 0.000% * 0.1067% (0.27 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 0.0199, residual support = 164.8: * O T HG3 LYS+ 74 - HA LYS+ 74 3.63 +/- 0.10 80.841% * 17.4302% (0.80 0.02 175.45) = 92.888% kept HB VAL 75 - HA LYS+ 74 4.70 +/- 0.39 18.572% * 5.3798% (0.25 0.02 27.26) = 6.586% kept QD2 LEU 71 - HA LYS+ 74 9.60 +/- 0.33 0.241% * 11.9729% (0.55 0.02 0.02) = 0.191% QD1 LEU 67 - HA LYS+ 74 10.76 +/- 0.51 0.129% * 16.0901% (0.74 0.02 0.02) = 0.137% QD2 LEU 40 - HA LYS+ 74 10.83 +/- 0.31 0.116% * 15.6319% (0.72 0.02 0.02) = 0.120% QG2 ILE 103 - HA LYS+ 74 13.18 +/- 0.43 0.036% * 17.0851% (0.78 0.02 0.02) = 0.040% QD1 ILE 103 - HA LYS+ 74 12.69 +/- 0.66 0.048% * 9.8682% (0.45 0.02 0.02) = 0.031% QG2 ILE 119 - HA LYS+ 74 14.94 +/- 0.30 0.017% * 6.5418% (0.30 0.02 0.02) = 0.007% Distance limit 3.33 A violated in 16 structures by 0.17 A, eliminated. Peak unassigned. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 175.5: * T HD2 LYS+ 74 - HA LYS+ 74 2.22 +/- 0.35 99.936% * 98.3904% (0.80 5.91 175.45) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.62 +/- 0.24 0.045% * 0.2887% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.88 +/- 0.33 0.011% * 0.1620% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.62 +/- 0.80 0.003% * 0.1885% (0.45 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 13.78 +/- 1.06 0.003% * 0.1885% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.65 +/- 0.61 0.001% * 0.2019% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.91 +/- 0.59 0.000% * 0.2780% (0.67 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 19.87 +/- 0.29 0.000% * 0.1135% (0.27 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 22.85 +/- 0.60 0.000% * 0.1885% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 175.4: * T QE LYS+ 74 - HA LYS+ 74 2.87 +/- 0.28 99.547% * 99.0166% (0.80 4.93 175.45) = 99.999% kept HB2 PHE 72 - HA LYS+ 74 7.52 +/- 0.18 0.365% * 0.1241% (0.25 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 10.15 +/- 0.43 0.061% * 0.4011% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.67 +/- 0.34 0.025% * 0.1509% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 18.02 +/- 0.34 0.002% * 0.3072% (0.61 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 3 structures by 0.03 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 175.5: * O T HA LYS+ 74 - HB2 LYS+ 74 2.61 +/- 0.14 99.987% * 99.6731% (0.64 6.31 175.45) = 100.000% kept HA THR 94 - HB2 LYS+ 74 12.50 +/- 0.29 0.009% * 0.2391% (0.49 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 14.31 +/- 0.80 0.005% * 0.0878% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 175.4: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.82 +/- 0.28 99.423% * 98.1566% (0.80 5.85 175.45) = 99.998% kept HG13 ILE 19 - HB2 LYS+ 74 7.29 +/- 0.52 0.385% * 0.3097% (0.74 0.02 7.23) = 0.001% HG LEU 71 - HB2 LYS+ 74 11.02 +/- 1.53 0.045% * 0.3348% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 9.04 +/- 0.33 0.114% * 0.0664% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.50 +/- 0.56 0.015% * 0.2035% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 14.50 +/- 0.43 0.006% * 0.2035% (0.49 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 14.12 +/- 0.40 0.008% * 0.1504% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 17.94 +/- 1.19 0.002% * 0.3348% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 19.45 +/- 0.47 0.001% * 0.1259% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 21.91 +/- 0.60 0.001% * 0.1144% (0.27 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 175.5: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.53 +/- 0.08 99.662% * 98.2356% (0.80 5.27 175.45) = 99.999% kept HB VAL 75 - HB2 LYS+ 74 6.97 +/- 0.40 0.256% * 0.1150% (0.25 0.02 27.26) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.13 +/- 0.35 0.048% * 0.2559% (0.55 0.02 0.02) = 0.000% T QD1 LEU 67 - HB2 LYS+ 74 11.13 +/- 0.82 0.017% * 0.3438% (0.74 0.02 0.02) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 11.96 +/- 0.43 0.009% * 0.3340% (0.72 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.04 +/- 0.45 0.002% * 0.3651% (0.78 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.63 +/- 0.70 0.003% * 0.2109% (0.45 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 15.38 +/- 0.47 0.002% * 0.1398% (0.30 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 175.4: * O T HD2 LYS+ 74 - HB2 LYS+ 74 3.28 +/- 0.54 99.445% * 98.4915% (0.80 6.31 175.45) = 99.999% kept QB ALA 57 - HB2 LYS+ 74 8.49 +/- 0.40 0.416% * 0.2706% (0.69 0.02 0.02) = 0.001% T QD LYS+ 65 - HB2 LYS+ 74 12.58 +/- 1.14 0.057% * 0.1766% (0.45 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 12.71 +/- 0.34 0.041% * 0.1519% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.33 +/- 0.94 0.033% * 0.1766% (0.45 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.83 +/- 0.85 0.004% * 0.1892% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.77 +/- 0.51 0.002% * 0.2606% (0.67 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 20.58 +/- 0.51 0.002% * 0.1064% (0.27 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 23.32 +/- 0.73 0.001% * 0.1766% (0.45 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 175.4: * T QE LYS+ 74 - HB2 LYS+ 74 2.64 +/- 0.69 99.178% * 98.9526% (0.80 4.62 175.45) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 6.98 +/- 0.59 0.742% * 0.1322% (0.25 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 10.11 +/- 0.63 0.060% * 0.4273% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.38 +/- 0.53 0.018% * 0.1607% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.78 +/- 0.53 0.002% * 0.3273% (0.61 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 175.5: * O T HA LYS+ 74 - HG2 LYS+ 74 2.65 +/- 0.29 99.708% * 99.6026% (0.80 6.28 175.45) = 100.000% kept HA THR 94 - HG3 LYS+ 111 7.80 +/- 0.46 0.201% * 0.0257% (0.06 0.02 0.02) = 0.000% HA THR 94 - HG2 LYS+ 74 11.02 +/- 0.53 0.020% * 0.2402% (0.61 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 12.27 +/- 0.61 0.012% * 0.0882% (0.22 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 9.77 +/- 0.85 0.057% * 0.0094% (0.02 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.68 +/- 0.36 0.001% * 0.0339% (0.09 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 175.5: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.82 +/- 0.28 99.462% * 98.0100% (0.80 5.85 175.45) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 9.09 +/- 0.50 0.119% * 0.2201% (0.53 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.46 +/- 0.47 0.155% * 0.0307% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 13.56 +/- 1.74 0.010% * 0.1876% (0.45 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 8.19 +/- 0.47 0.213% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.29 +/- 1.00 0.003% * 0.3752% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.67 +/- 0.89 0.004% * 0.2874% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 13.84 +/- 1.26 0.008% * 0.0733% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 14.78 +/- 1.94 0.006% * 0.0733% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.63 +/- 1.25 0.004% * 0.1043% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 18.73 +/- 1.08 0.001% * 0.2874% (0.69 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 13.62 +/- 0.16 0.009% * 0.0307% (0.07 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 19.60 +/- 1.34 0.001% * 0.1570% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 16.50 +/- 1.16 0.003% * 0.0168% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 19.45 +/- 0.47 0.001% * 0.0358% (0.09 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.10 +/- 0.42 0.000% * 0.0401% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 22.52 +/- 0.36 0.000% * 0.0235% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 22.71 +/- 0.73 0.000% * 0.0200% (0.05 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.04 +/- 0.97 0.001% * 0.0111% (0.03 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.37 +/- 0.56 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 175.5: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.912% * 97.6970% (1.00 4.54 175.45) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.98 +/- 0.72 0.081% * 0.1329% (0.31 0.02 27.26) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 10.83 +/- 0.75 0.002% * 0.2957% (0.69 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 11.82 +/- 1.00 0.001% * 0.3973% (0.92 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 12.51 +/- 0.83 0.001% * 0.3860% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.80 +/- 0.65 0.000% * 0.4219% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.41 +/- 0.67 0.000% * 0.2437% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 15.27 +/- 1.18 0.000% * 0.1615% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.49 +/- 0.47 0.000% * 0.0451% (0.10 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.89 +/- 0.14 0.001% * 0.0173% (0.04 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.68 +/- 1.05 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.14 +/- 0.87 0.000% * 0.0425% (0.10 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.33 +/- 0.35 0.000% * 0.0413% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.61 +/- 0.44 0.000% * 0.0460% (0.11 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 16.64 +/- 0.59 0.000% * 0.0142% (0.03 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.97 +/- 0.33 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.967, support = 5.36, residual support = 169.7: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.50 +/- 0.16 71.940% * 90.3906% (1.00 5.54 175.45) = 96.734% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.93 +/- 0.03 27.931% * 7.8581% (0.09 5.40 312.72) = 3.265% QB ALA 57 - HG2 LYS+ 74 7.51 +/- 0.58 0.106% * 0.2829% (0.87 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 12.17 +/- 0.90 0.006% * 0.1587% (0.49 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.57 +/- 1.69 0.004% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.08 +/- 0.82 0.002% * 0.1846% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.52 +/- 0.20 0.008% * 0.0302% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.89 +/- 1.27 0.000% * 0.1978% (0.61 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.20 +/- 0.76 0.000% * 0.2724% (0.84 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.59 +/- 0.57 0.001% * 0.0349% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 16.18 +/- 0.60 0.001% * 0.0211% (0.06 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 23.55 +/- 1.58 0.000% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.77 +/- 0.65 0.000% * 0.1112% (0.34 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.76 +/- 0.49 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 21.44 +/- 0.88 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.17 +/- 0.62 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.36 +/- 0.92 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.10 +/- 0.82 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 175.4: * O T QE LYS+ 74 - HG2 LYS+ 74 3.32 +/- 0.39 98.853% * 98.7753% (1.00 4.54 175.45) = 99.997% kept QB CYS 50 - HG2 LYS+ 74 8.53 +/- 0.64 0.415% * 0.4342% (1.00 0.02 0.02) = 0.002% HB2 PHE 72 - HG2 LYS+ 74 8.64 +/- 1.19 0.554% * 0.1343% (0.31 0.02 0.02) = 0.001% HB3 ASP- 78 - HG2 LYS+ 74 10.69 +/- 1.41 0.141% * 0.1633% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.40 +/- 1.30 0.003% * 0.3326% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 14.24 +/- 0.38 0.018% * 0.0464% (0.11 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 15.52 +/- 0.85 0.011% * 0.0465% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 19.50 +/- 0.71 0.003% * 0.0175% (0.04 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 21.20 +/- 0.40 0.002% * 0.0144% (0.03 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.92 +/- 0.59 0.000% * 0.0355% (0.08 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 175.5: * O T HA LYS+ 74 - HG3 LYS+ 74 3.63 +/- 0.10 99.878% * 99.6297% (0.80 5.57 175.45) = 100.000% kept HA THR 94 - HG3 LYS+ 74 12.11 +/- 0.34 0.072% * 0.2709% (0.61 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 12.96 +/- 0.52 0.049% * 0.0994% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 175.5: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.53 +/- 0.08 99.936% * 98.0409% (0.80 5.27 175.45) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 9.24 +/- 0.42 0.048% * 0.2442% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 13.11 +/- 1.33 0.006% * 0.2081% (0.45 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 16.22 +/- 0.81 0.002% * 0.3189% (0.69 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.15 +/- 0.71 0.001% * 0.4163% (0.90 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 14.54 +/- 0.86 0.003% * 0.0813% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 16.08 +/- 0.85 0.002% * 0.1158% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 19.25 +/- 0.58 0.001% * 0.3189% (0.69 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 15.70 +/- 1.54 0.002% * 0.0813% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 20.53 +/- 1.07 0.000% * 0.1742% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 175.5: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.983% * 97.6365% (1.00 4.54 175.45) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.33 +/- 0.43 0.005% * 0.3971% (0.92 0.02 7.23) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 8.09 +/- 0.43 0.011% * 0.0851% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.29 +/- 1.39 0.001% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 13.62 +/- 0.39 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.31 +/- 0.37 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 14.28 +/- 0.38 0.000% * 0.1929% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 19.92 +/- 1.02 0.000% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.61 +/- 0.44 0.000% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 24.13 +/- 0.62 0.000% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 175.4: * O T HD2 LYS+ 74 - HG3 LYS+ 74 3.02 +/- 0.08 99.331% * 98.0930% (1.00 4.97 175.45) = 99.998% kept QB ALA 57 - HG3 LYS+ 74 7.17 +/- 0.47 0.624% * 0.3421% (0.87 0.02 0.02) = 0.002% QD LYS+ 65 - HG3 LYS+ 74 13.08 +/- 1.33 0.021% * 0.2233% (0.57 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 13.28 +/- 0.48 0.014% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.38 +/- 0.86 0.006% * 0.2233% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.71 +/- 0.76 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 21.08 +/- 0.58 0.001% * 0.3294% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 23.97 +/- 0.93 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.54 +/- 0.38 0.001% * 0.1345% (0.34 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 175.4: * O T QE LYS+ 74 - HG3 LYS+ 74 2.90 +/- 0.28 99.566% * 98.7918% (1.00 4.00 175.45) = 99.998% kept QB CYS 50 - HG3 LYS+ 74 8.10 +/- 0.50 0.249% * 0.4929% (1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG3 LYS+ 74 8.89 +/- 0.49 0.141% * 0.1525% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.93 +/- 0.64 0.043% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.72 +/- 0.62 0.001% * 0.3775% (0.76 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 175.5: * T HA LYS+ 74 - HD2 LYS+ 74 2.22 +/- 0.35 99.973% * 99.5012% (0.80 5.91 175.45) = 100.000% kept HA THR 94 - HD2 LYS+ 74 9.69 +/- 0.56 0.017% * 0.2550% (0.61 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 11.27 +/- 1.03 0.009% * 0.0936% (0.22 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 19.87 +/- 0.29 0.000% * 0.0738% (0.18 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.69 +/- 0.48 0.000% * 0.0559% (0.13 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.06 +/- 0.70 0.000% * 0.0205% (0.05 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.799, support = 0.0199, residual support = 175.0: * O T HB2 LYS+ 74 - HD2 LYS+ 74 3.28 +/- 0.54 99.258% * 13.0802% (0.80 0.02 175.45) = 99.721% kept QG2 THR 26 - HD2 LYS+ 74 9.60 +/- 0.34 0.225% * 8.5943% (0.53 0.02 0.02) = 0.149% HB3 LEU 40 - QD LYS+ 38 9.70 +/- 0.48 0.236% * 3.2126% (0.20 0.02 0.02) = 0.058% HG LEU 115 - HD2 LYS+ 74 14.63 +/- 1.06 0.016% * 11.2207% (0.69 0.02 0.02) = 0.014% T HG2 LYS+ 65 - HD2 LYS+ 74 13.74 +/- 1.00 0.024% * 7.3236% (0.45 0.02 0.02) = 0.013% HB3 LEU 40 - HD2 LYS+ 74 15.71 +/- 0.90 0.010% * 14.6499% (0.90 0.02 0.02) = 0.011% HB3 LEU 115 - HD2 LYS+ 74 12.73 +/- 0.68 0.039% * 2.8608% (0.18 0.02 0.02) = 0.009% HG LEU 40 - HD2 LYS+ 74 14.16 +/- 1.21 0.025% * 2.8608% (0.18 0.02 0.02) = 0.005% HG LEU 40 - QD LYS+ 38 11.00 +/- 0.61 0.097% * 0.6273% (0.04 0.02 0.02) = 0.005% QB ALA 120 - HD2 LYS+ 74 17.97 +/- 0.48 0.005% * 11.2207% (0.69 0.02 0.02) = 0.004% HG LEU 67 - HD2 LYS+ 74 15.21 +/- 0.94 0.012% * 4.0732% (0.25 0.02 0.02) = 0.004% QG2 THR 26 - QD LYS+ 38 15.27 +/- 0.64 0.013% * 1.8846% (0.12 0.02 0.02) = 0.002% T HD2 LYS+ 121 - HD2 LYS+ 74 18.57 +/- 1.15 0.004% * 6.1308% (0.38 0.02 0.02) = 0.002% HG LEU 67 - QD LYS+ 38 14.86 +/- 1.16 0.019% * 0.8932% (0.05 0.02 0.02) = 0.001% T HD2 LYS+ 121 - QD LYS+ 38 16.79 +/- 1.05 0.008% * 1.3444% (0.08 0.02 0.02) = 0.001% QB ALA 120 - QD LYS+ 38 18.78 +/- 0.50 0.004% * 2.4606% (0.15 0.02 0.02) = 0.001% T HB2 LYS+ 74 - QD LYS+ 38 20.58 +/- 0.51 0.002% * 2.8684% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.42 +/- 0.80 0.002% * 1.6060% (0.10 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.71 +/- 1.03 0.001% * 2.4606% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.15 +/- 0.65 0.001% * 0.6273% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 18 structures by 0.91 A, eliminated. Peak unassigned. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.921, support = 5.53, residual support = 178.3: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.50 +/- 0.16 43.742% * 91.0892% (1.00 5.54 175.45) = 91.453% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.12 55.897% * 6.6615% (0.07 5.42 209.31) = 8.547% kept T HG3 LYS+ 99 - QD LYS+ 38 6.74 +/- 0.68 0.130% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.91 +/- 0.38 0.101% * 0.0650% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.16 +/- 0.51 0.096% * 0.0437% (0.13 0.02 15.29) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.23 +/- 0.79 0.013% * 0.3034% (0.92 0.02 7.23) = 0.000% HG LEU 71 - HD2 LYS+ 74 13.00 +/- 1.39 0.003% * 0.3279% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.01 +/- 0.88 0.004% * 0.1993% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 11.82 +/- 0.80 0.004% * 0.1473% (0.45 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.82 +/- 1.44 0.006% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.69 +/- 0.56 0.002% * 0.1993% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.37 +/- 0.98 0.000% * 0.3279% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 16.59 +/- 0.57 0.001% * 0.1233% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.37 +/- 1.00 0.000% * 0.0665% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.00 +/- 0.60 0.000% * 0.1121% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.77 +/- 0.65 0.000% * 0.0721% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.09 +/- 0.58 0.000% * 0.0323% (0.10 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.63 +/- 0.83 0.000% * 0.0437% (0.13 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.89 +/- 0.36 0.000% * 0.0143% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.10 +/- 0.82 0.000% * 0.0270% (0.08 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 175.4: * O T HG3 LYS+ 74 - HD2 LYS+ 74 3.02 +/- 0.08 93.742% * 97.6464% (1.00 4.97 175.45) = 99.992% kept HB VAL 75 - HD2 LYS+ 74 5.17 +/- 0.92 5.853% * 0.1212% (0.31 0.02 27.26) = 0.008% QD1 LEU 67 - HD2 LYS+ 74 11.40 +/- 0.80 0.037% * 0.3624% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 11.04 +/- 0.48 0.040% * 0.2697% (0.69 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 9.02 +/- 0.38 0.139% * 0.0772% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 11.91 +/- 0.46 0.026% * 0.3521% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 13.87 +/- 0.58 0.011% * 0.3848% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 10.51 +/- 0.84 0.061% * 0.0591% (0.15 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.52 +/- 0.65 0.013% * 0.2223% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.50 +/- 0.87 0.021% * 0.0844% (0.21 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.20 +/- 0.39 0.022% * 0.0795% (0.20 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 12.36 +/- 1.06 0.024% * 0.0487% (0.12 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 14.65 +/- 0.52 0.007% * 0.1473% (0.38 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 18.81 +/- 0.42 0.002% * 0.0323% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.54 +/- 0.38 0.001% * 0.0861% (0.22 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.56 +/- 0.37 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 175.5: * O T QE LYS+ 74 - HD2 LYS+ 74 2.22 +/- 0.03 99.916% * 98.7292% (1.00 4.97 175.45) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 8.49 +/- 0.53 0.035% * 0.3960% (1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 8.72 +/- 0.68 0.032% * 0.1225% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 10.75 +/- 0.83 0.009% * 0.1490% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 11.30 +/- 1.13 0.007% * 0.0665% (0.17 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 19.31 +/- 0.64 0.000% * 0.3033% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.49 +/- 0.80 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.09 +/- 0.52 0.001% * 0.0269% (0.07 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.51 +/- 0.38 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 28.69 +/- 0.35 0.000% * 0.0327% (0.08 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 175.5: * T HA LYS+ 74 - QE LYS+ 74 2.87 +/- 0.28 99.861% * 99.5813% (0.80 4.93 175.45) = 100.000% kept HA THR 94 - QE LYS+ 74 9.57 +/- 0.71 0.077% * 0.3063% (0.61 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 10.64 +/- 1.04 0.062% * 0.1124% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 175.4: * T HB2 LYS+ 74 - QE LYS+ 74 2.64 +/- 0.69 99.597% * 97.7702% (0.80 4.62 175.45) = 99.999% kept QG2 THR 26 - QE LYS+ 74 8.38 +/- 0.75 0.327% * 0.2780% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 65 - QE LYS+ 74 11.96 +/- 2.00 0.015% * 0.2369% (0.45 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 13.56 +/- 1.93 0.009% * 0.3630% (0.69 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.48 +/- 1.66 0.006% * 0.4739% (0.90 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 11.98 +/- 1.44 0.023% * 0.0925% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 16.44 +/- 1.46 0.003% * 0.3630% (0.69 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 13.13 +/- 1.34 0.011% * 0.0925% (0.18 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 13.76 +/- 2.12 0.007% * 0.1318% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 17.23 +/- 1.94 0.002% * 0.1983% (0.38 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 175.4: * O T HG2 LYS+ 74 - QE LYS+ 74 3.32 +/- 0.39 96.933% * 97.6365% (1.00 4.54 175.45) = 99.995% kept QG2 ILE 56 - QE LYS+ 74 6.58 +/- 0.86 2.364% * 0.0851% (0.20 0.02 0.02) = 0.002% HG13 ILE 19 - QE LYS+ 74 8.75 +/- 0.76 0.392% * 0.3971% (0.92 0.02 7.23) = 0.002% HG LEU 71 - QE LYS+ 74 11.70 +/- 1.72 0.096% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 11.32 +/- 1.00 0.083% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.52 +/- 0.65 0.065% * 0.1929% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.40 +/- 1.11 0.047% * 0.2609% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 16.89 +/- 1.42 0.007% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 15.52 +/- 0.85 0.011% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 20.87 +/- 0.82 0.002% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 175.4: * O T HG3 LYS+ 74 - QE LYS+ 74 2.90 +/- 0.28 94.907% * 97.6862% (1.00 4.00 175.45) = 99.991% kept HB VAL 75 - QE LYS+ 74 5.48 +/- 1.06 4.840% * 0.1508% (0.31 0.02 27.26) = 0.008% QD1 LEU 67 - QE LYS+ 74 10.41 +/- 1.77 0.083% * 0.4509% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.80 +/- 0.81 0.081% * 0.3355% (0.69 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.14 +/- 1.07 0.041% * 0.4380% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 13.13 +/- 0.69 0.014% * 0.4788% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.81 +/- 0.84 0.020% * 0.2765% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 13.34 +/- 1.54 0.016% * 0.1833% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 175.4: * O T HD2 LYS+ 74 - QE LYS+ 74 2.22 +/- 0.03 99.718% * 98.0930% (1.00 4.97 175.45) = 99.999% kept QB ALA 57 - QE LYS+ 74 6.42 +/- 1.00 0.261% * 0.3421% (0.87 0.02 0.02) = 0.001% HB VAL 83 - QE LYS+ 74 11.05 +/- 1.35 0.009% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 11.97 +/- 1.84 0.008% * 0.2233% (0.57 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.63 +/- 0.85 0.002% * 0.2233% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 16.57 +/- 1.79 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 17.65 +/- 0.90 0.000% * 0.3294% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 20.71 +/- 1.91 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.49 +/- 0.80 0.000% * 0.1345% (0.34 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.9: * O T HB VAL 75 - HA VAL 75 2.95 +/- 0.17 98.333% * 98.6248% (1.00 3.44 82.90) = 99.997% kept HG3 LYS+ 74 - HA VAL 75 5.98 +/- 0.36 1.629% * 0.1770% (0.31 0.02 27.26) = 0.003% QD2 LEU 40 - HA VAL 75 12.99 +/- 0.30 0.014% * 0.3246% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 13.98 +/- 0.49 0.009% * 0.3017% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.12 +/- 0.38 0.009% * 0.2357% (0.41 0.02 0.02) = 0.000% T QD1 ILE 119 - HA VAL 75 16.45 +/- 0.25 0.003% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 17.33 +/- 0.39 0.003% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 4.18 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 = 82.9: * O T QG1 VAL 75 - HA VAL 75 2.46 +/- 0.31 99.996% * 99.5292% (1.00 4.00 82.90) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.11 +/- 0.40 0.004% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 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 = 82.9: * O T QG2 VAL 75 - HA VAL 75 2.37 +/- 0.09 99.984% * 99.5198% (1.00 4.00 82.90) = 100.000% kept QG2 VAL 42 - HA VAL 75 10.61 +/- 0.98 0.016% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.9: * O T HA VAL 75 - HB VAL 75 2.95 +/- 0.17 99.972% * 99.1755% (1.00 3.44 82.90) = 100.000% kept HD3 PRO 58 - HB VAL 75 14.70 +/- 0.63 0.007% * 0.5171% (0.90 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 13.29 +/- 0.62 0.014% * 0.1284% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.75 +/- 0.16 0.005% * 0.0780% (0.14 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 17.99 +/- 0.72 0.002% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.9: * O T QG1 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.998% * 99.4530% (1.00 3.44 82.90) = 100.000% kept QD1 LEU 115 - HB VAL 75 12.64 +/- 0.68 0.002% * 0.5470% (0.95 0.02 0.02) = 0.000% Distance limit 3.25 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 = 82.9: * O T QG2 VAL 75 - HB VAL 75 2.14 +/- 0.00 99.984% * 99.4207% (1.00 3.31 82.90) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.54 +/- 0.92 0.016% * 0.5793% (0.97 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.9: * O T HA VAL 75 - QG1 VAL 75 2.46 +/- 0.31 99.970% * 99.2901% (1.00 4.00 82.90) = 100.000% kept HD3 PRO 58 - QG1 VAL 75 13.53 +/- 0.77 0.008% * 0.4452% (0.90 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 75 12.44 +/- 0.78 0.014% * 0.1105% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 13.19 +/- 0.23 0.006% * 0.0672% (0.14 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 16.37 +/- 0.86 0.002% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.9: * O T HB VAL 75 - QG1 VAL 75 2.12 +/- 0.01 99.885% * 98.6248% (1.00 3.44 82.90) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.92 +/- 0.45 0.094% * 0.1770% (0.31 0.02 27.26) = 0.000% QD2 LEU 40 - QG1 VAL 75 10.54 +/- 0.72 0.008% * 0.3246% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.50 +/- 0.48 0.007% * 0.2357% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 11.99 +/- 0.84 0.004% * 0.3017% (0.53 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 13.82 +/- 0.66 0.001% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 13.68 +/- 0.80 0.002% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.35 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 = 82.9: * O T QG2 VAL 75 - QG1 VAL 75 2.08 +/- 0.03 99.975% * 99.5198% (1.00 4.00 82.90) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 8.95 +/- 0.99 0.025% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.9: * O T HA VAL 75 - QG2 VAL 75 2.37 +/- 0.09 99.983% * 99.2901% (1.00 4.00 82.90) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.36 +/- 0.36 0.003% * 0.4452% (0.90 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.10 +/- 0.41 0.010% * 0.1105% (0.22 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 15.29 +/- 0.42 0.001% * 0.0869% (0.18 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.93 +/- 0.14 0.002% * 0.0672% (0.14 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HB VAL 75 - QG2 VAL 75 2.14 +/- 0.00 99.795% * 98.5726% (1.00 3.31 82.90) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.24 +/- 0.19 0.165% * 0.1837% (0.31 0.02 27.26) = 0.000% QD2 LEU 40 - QG2 VAL 75 9.05 +/- 0.28 0.018% * 0.3370% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 9.87 +/- 0.39 0.011% * 0.2447% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 10.48 +/- 0.41 0.007% * 0.3131% (0.53 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 13.21 +/- 0.38 0.002% * 0.2447% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 12.23 +/- 0.39 0.003% * 0.1042% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 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 = 82.9: * O T QG1 VAL 75 - QG2 VAL 75 2.08 +/- 0.03 99.996% * 99.5292% (1.00 4.00 82.90) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 11.48 +/- 0.42 0.004% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.93, residual support = 36.2: * O T HB2 ASP- 76 - HA ASP- 76 3.01 +/- 0.05 93.997% * 98.0930% (1.00 2.93 36.18) = 99.984% kept HB2 ASP- 78 - HA ASP- 76 5.58 +/- 0.18 2.378% * 0.4862% (0.73 0.02 5.37) = 0.013% HB2 ASN 69 - HA LEU 67 5.97 +/- 0.68 2.235% * 0.1077% (0.16 0.02 3.02) = 0.003% T QE LYS+ 66 - HA LEU 67 7.13 +/- 1.01 1.370% * 0.0245% (0.04 0.02 10.18) = 0.000% HB2 ASN 28 - HA ASP- 76 16.30 +/- 0.46 0.004% * 0.1033% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LEU 67 14.04 +/- 1.86 0.012% * 0.0245% (0.04 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.81 +/- 0.99 0.002% * 0.1491% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.41 +/- 0.55 0.000% * 0.6563% (0.98 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 21.19 +/- 0.61 0.001% * 0.1491% (0.22 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 23.23 +/- 0.36 0.000% * 0.1098% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.97 +/- 0.46 0.000% * 0.0798% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 23.20 +/- 0.53 0.000% * 0.0169% (0.03 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.2: * O T HB3 ASP- 76 - HA ASP- 76 2.61 +/- 0.17 99.763% * 96.2102% (0.87 3.00 36.18) = 99.999% kept HG3 MET 92 - HA ASP- 76 10.84 +/- 1.46 0.056% * 0.6422% (0.87 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 9.05 +/- 1.90 0.140% * 0.1002% (0.14 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 11.66 +/- 0.19 0.013% * 0.2525% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 15.99 +/- 0.45 0.002% * 0.5658% (0.76 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 13.64 +/- 0.50 0.005% * 0.1204% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 18.76 +/- 0.43 0.001% * 0.7338% (0.99 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 11.96 +/- 0.39 0.012% * 0.0456% (0.06 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 15.03 +/- 0.65 0.003% * 0.0973% (0.13 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 18.79 +/- 0.28 0.001% * 0.2779% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 24.37 +/- 0.85 0.000% * 0.5928% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 15.69 +/- 0.33 0.002% * 0.0414% (0.06 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.87 +/- 0.59 0.000% * 0.0928% (0.13 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.95 +/- 0.96 0.000% * 0.1054% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.69 +/- 0.50 0.000% * 0.1054% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 23.28 +/- 0.75 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.93, residual support = 36.2: * O T HA ASP- 76 - HB2 ASP- 76 3.01 +/- 0.05 98.560% * 99.5276% (1.00 2.93 36.18) = 99.999% kept T HA LEU 67 - QE LYS+ 66 7.13 +/- 1.01 1.424% * 0.0352% (0.05 0.02 10.18) = 0.001% T HA LEU 67 - QE LYS+ 33 14.04 +/- 1.86 0.013% * 0.0253% (0.04 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.81 +/- 0.99 0.002% * 0.1013% (0.15 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 21.19 +/- 0.61 0.001% * 0.1412% (0.21 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 23.23 +/- 0.36 0.000% * 0.1694% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.93, residual support = 36.2: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.952% * 95.4065% (0.87 2.93 36.18) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.91 +/- 1.47 0.026% * 0.0857% (0.11 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 10.04 +/- 2.29 0.006% * 0.1017% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 13.25 +/- 1.59 0.001% * 0.6520% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.35 +/- 0.72 0.010% * 0.0586% (0.08 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 10.62 +/- 1.02 0.002% * 0.0898% (0.12 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 14.70 +/- 0.49 0.000% * 0.5744% (0.76 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 13.40 +/- 0.23 0.001% * 0.2564% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 14.04 +/- 0.80 0.000% * 0.1549% (0.21 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.09 +/- 0.44 0.000% * 0.7449% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 15.03 +/- 0.55 0.000% * 0.0382% (0.05 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 21.49 +/- 0.40 0.000% * 0.2821% (0.38 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 18.89 +/- 0.89 0.000% * 0.1111% (0.15 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 19.74 +/- 1.44 0.000% * 0.1251% (0.17 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 25.15 +/- 0.97 0.000% * 0.6018% (0.80 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.90 +/- 1.14 0.000% * 0.0972% (0.13 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 17.46 +/- 0.53 0.000% * 0.0533% (0.07 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.56 +/- 0.97 0.000% * 0.1355% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.60 +/- 1.03 0.000% * 0.1355% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.31 +/- 0.65 0.000% * 0.1194% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 21.65 +/- 1.41 0.000% * 0.0421% (0.06 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 26.37 +/- 1.06 0.000% * 0.0972% (0.13 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 20.33 +/- 1.74 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 22.52 +/- 0.75 0.000% * 0.0211% (0.03 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.2: * O T HA ASP- 76 - HB3 ASP- 76 2.61 +/- 0.17 100.000% * 99.8338% (0.87 3.00 36.18) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.95 +/- 0.96 0.000% * 0.1662% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.93, residual support = 36.2: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 98.647% * 98.4487% (0.87 2.93 36.18) = 99.993% kept HB2 ASP- 78 - HB3 ASP- 76 4.25 +/- 0.91 1.353% * 0.4885% (0.63 0.02 5.37) = 0.007% HB2 ASN 28 - HB3 ASP- 76 15.95 +/- 0.75 0.000% * 0.1038% (0.13 0.02 0.02) = 0.000% T QE LYS+ 33 - HB3 ASP- 76 18.90 +/- 1.14 0.000% * 0.1498% (0.19 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.44 +/- 1.03 0.000% * 0.6594% (0.85 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.60 +/- 1.03 0.000% * 0.1498% (0.19 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HB THR 77 - HA THR 77 2.50 +/- 0.02 99.402% * 95.5113% (1.00 3.00 37.65) = 99.997% kept HA GLU- 79 - HA THR 77 6.18 +/- 0.15 0.443% * 0.4374% (0.69 0.02 0.02) = 0.002% HA SER 85 - HA THR 77 7.95 +/- 0.41 0.102% * 0.6367% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - HA THR 77 9.53 +/- 0.20 0.033% * 0.6311% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 11.53 +/- 0.37 0.011% * 0.2390% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 13.22 +/- 0.14 0.005% * 0.3099% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.39 +/- 0.22 0.004% * 0.1418% (0.22 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 17.87 +/- 0.27 0.001% * 0.6241% (0.98 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 23.76 +/- 0.15 0.000% * 0.3862% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.97 +/- 0.69 0.000% * 0.1965% (0.31 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 33.65 +/- 2.31 0.000% * 0.6241% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 30.99 +/- 1.33 0.000% * 0.2618% (0.41 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T QG2 THR 77 - HA THR 77 2.48 +/- 0.03 99.952% * 98.6696% (1.00 3.00 37.65) = 100.000% kept QB ALA 88 - HA THR 77 9.55 +/- 0.37 0.031% * 0.5267% (0.80 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.88 +/- 0.73 0.016% * 0.1829% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 16.31 +/- 0.54 0.001% * 0.1015% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 23.12 +/- 0.32 0.000% * 0.2244% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.42 +/- 0.43 0.000% * 0.2949% (0.45 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - HB THR 77 2.50 +/- 0.02 99.921% * 99.4058% (1.00 3.00 37.65) = 100.000% kept HD2 PRO 93 - HB THR 77 8.41 +/- 0.55 0.076% * 0.2971% (0.45 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 14.11 +/- 0.48 0.003% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.14 +/- 0.00 99.985% * 98.5823% (1.00 2.81 37.65) = 100.000% kept QB ALA 88 - HB THR 77 9.66 +/- 0.34 0.012% * 0.5613% (0.80 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.77 +/- 0.75 0.002% * 0.1949% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 15.11 +/- 0.53 0.001% * 0.1082% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 24.81 +/- 0.32 0.000% * 0.2391% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.44 +/- 0.47 0.000% * 0.3143% (0.45 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - QG2 THR 77 2.48 +/- 0.03 99.300% * 99.4058% (1.00 3.00 37.65) = 99.998% kept HD2 PRO 93 - QG2 THR 77 5.74 +/- 0.30 0.688% * 0.2971% (0.45 0.02 0.02) = 0.002% HB2 TRP 27 - QG2 THR 77 11.31 +/- 0.47 0.011% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.14 +/- 0.00 99.743% * 95.2269% (1.00 2.81 37.65) = 99.998% kept HA ASP- 44 - QG2 THR 77 6.74 +/- 0.19 0.105% * 0.6711% (0.99 0.02 0.02) = 0.001% HA SER 85 - QG2 THR 77 7.73 +/- 0.54 0.050% * 0.6771% (1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.39 +/- 0.09 0.059% * 0.4651% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 8.89 +/- 0.23 0.020% * 0.3296% (0.49 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.18 +/- 0.23 0.016% * 0.1507% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.90 +/- 0.48 0.006% * 0.2541% (0.38 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.71 +/- 0.31 0.001% * 0.6637% (0.98 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 19.75 +/- 0.23 0.000% * 0.4107% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.86 +/- 0.59 0.000% * 0.2090% (0.31 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 28.22 +/- 1.77 0.000% * 0.6637% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 25.99 +/- 1.07 0.000% * 0.2784% (0.41 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 921 (1.30, 1.30, 23.34 ppm): 1 diagonal assignment: * QG2 THR 77 - QG2 THR 77 (1.00) kept Peak 922 (4.83, 4.83, 56.44 ppm): 1 diagonal assignment: * HA ASP- 78 - HA ASP- 78 (1.00) kept Peak 923 (2.91, 4.83, 56.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 36.5: * O T HB2 ASP- 78 - HA ASP- 78 2.96 +/- 0.12 97.973% * 97.9583% (1.00 2.95 36.47) = 99.990% kept HB2 ASP- 76 - HA ASP- 78 5.75 +/- 0.45 2.014% * 0.4815% (0.73 0.02 5.37) = 0.010% HB2 ASP- 86 - HA ASP- 78 13.63 +/- 0.30 0.011% * 0.1312% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.32 +/- 0.45 0.002% * 0.3489% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.94 +/- 1.12 0.000% * 0.4290% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 23.73 +/- 0.89 0.000% * 0.2489% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.41 +/- 0.54 0.000% * 0.4022% (0.61 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 36.5: * O T HB3 ASP- 78 - HA ASP- 78 2.73 +/- 0.12 99.909% * 98.9028% (1.00 2.31 36.47) = 100.000% kept QE LYS+ 74 - HA ASP- 78 10.89 +/- 1.86 0.045% * 0.3213% (0.38 0.02 0.02) = 0.000% QB CYS 50 - HA ASP- 78 9.90 +/- 0.27 0.046% * 0.2920% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 27.75 +/- 0.60 0.000% * 0.3519% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 25.52 +/- 0.93 0.000% * 0.1321% (0.15 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 36.5: * O T HA ASP- 78 - HB2 ASP- 78 2.96 +/- 0.12 99.683% * 98.7634% (1.00 2.95 36.47) = 99.999% kept HA LEU 80 - HB2 ASP- 78 8.43 +/- 0.39 0.203% * 0.3254% (0.49 0.02 0.65) = 0.001% HA THR 23 - HB2 ASP- 78 9.87 +/- 0.54 0.081% * 0.5799% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 11.59 +/- 0.97 0.033% * 0.2281% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.54 +/- 0.40 0.000% * 0.1032% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 926 (2.91, 2.91, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 78 - HB2 ASP- 78 (1.00) kept Peak 927 (2.78, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.45, residual support = 36.5: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.986% * 98.9624% (1.00 2.45 36.47) = 100.000% kept QE LYS+ 74 - HB2 ASP- 78 9.76 +/- 1.87 0.007% * 0.3038% (0.38 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASP- 78 8.87 +/- 0.68 0.007% * 0.2761% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 27.42 +/- 0.69 0.000% * 0.3328% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 25.88 +/- 1.04 0.000% * 0.1249% (0.15 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 36.5: * O T HA ASP- 78 - HB3 ASP- 78 2.73 +/- 0.12 99.885% * 98.4244% (1.00 2.31 36.47) = 99.999% kept HA LEU 80 - HB3 ASP- 78 9.26 +/- 0.33 0.075% * 0.4146% (0.49 0.02 0.65) = 0.000% HA THR 23 - HB3 ASP- 78 10.95 +/- 0.45 0.028% * 0.7389% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 12.74 +/- 0.78 0.011% * 0.2906% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.20 +/- 0.44 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.44, residual support = 36.5: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.557% * 97.5433% (1.00 2.45 36.47) = 99.997% kept HB2 ASP- 76 - HB3 ASP- 78 4.55 +/- 0.54 0.442% * 0.5794% (0.73 0.02 5.37) = 0.003% HB2 ASP- 86 - HB3 ASP- 78 15.33 +/- 0.29 0.000% * 0.1579% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.77 +/- 0.57 0.000% * 0.4198% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.49 +/- 1.16 0.000% * 0.5162% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 22.09 +/- 0.94 0.000% * 0.2995% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.57 +/- 0.42 0.000% * 0.4839% (0.61 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 54.0: * O T HB2 GLU- 79 - HA GLU- 79 2.93 +/- 0.09 99.971% * 97.8362% (1.00 4.14 54.03) = 100.000% kept HG2 MET 92 - HA GLU- 79 15.21 +/- 2.16 0.014% * 0.4562% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 13.78 +/- 0.33 0.009% * 0.2867% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 15.40 +/- 0.50 0.005% * 0.3785% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 20.89 +/- 0.48 0.001% * 0.4685% (0.99 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.66 +/- 0.46 0.000% * 0.4562% (0.97 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 29.63 +/- 2.79 0.000% * 0.1179% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.49, residual support = 54.0: * O T QG GLU- 79 - HA GLU- 79 2.34 +/- 0.12 99.999% * 98.5879% (1.00 3.49 54.03) = 100.000% kept QG GLN 32 - HA GLU- 79 18.58 +/- 1.21 0.000% * 0.4901% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 19.33 +/- 0.61 0.000% * 0.1744% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.00 +/- 0.30 0.000% * 0.1744% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 26.58 +/- 0.50 0.000% * 0.3199% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 28.14 +/- 0.23 0.000% * 0.2533% (0.45 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 54.0: * O T HA GLU- 79 - HB2 GLU- 79 2.93 +/- 0.09 99.659% * 97.1960% (1.00 4.14 54.03) = 99.999% kept HB THR 77 - HB2 GLU- 79 7.81 +/- 0.30 0.290% * 0.3226% (0.69 0.02 0.02) = 0.001% HA SER 85 - HB2 GLU- 79 12.12 +/- 0.34 0.021% * 0.3226% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.24 +/- 0.42 0.020% * 0.2848% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.02 +/- 0.40 0.004% * 0.4442% (0.95 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.24 +/- 0.33 0.005% * 0.3226% (0.69 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 20.57 +/- 0.44 0.001% * 0.3760% (0.80 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 23.94 +/- 0.34 0.000% * 0.4654% (0.99 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 30.67 +/- 2.74 0.000% * 0.2659% (0.57 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 54.0: * O T QG GLU- 79 - HB2 GLU- 79 2.37 +/- 0.07 99.998% * 98.5072% (1.00 3.30 54.03) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.82 +/- 1.02 0.001% * 0.5181% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 18.00 +/- 0.83 0.001% * 0.1844% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.43 +/- 0.42 0.000% * 0.1844% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 25.45 +/- 0.40 0.000% * 0.3382% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 26.51 +/- 0.44 0.000% * 0.2678% (0.45 0.02 0.02) = 0.000% Distance limit 2.57 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 = 3.49, residual support = 54.0: * O T HA GLU- 79 - QG GLU- 79 2.34 +/- 0.12 99.948% * 96.6910% (1.00 3.49 54.03) = 100.000% kept HB THR 77 - QG GLU- 79 8.78 +/- 0.25 0.039% * 0.3807% (0.69 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 11.80 +/- 0.38 0.006% * 0.3807% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 12.98 +/- 0.46 0.004% * 0.3361% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.03 +/- 0.57 0.001% * 0.5242% (0.95 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.64 +/- 0.51 0.001% * 0.3807% (0.69 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 19.77 +/- 0.43 0.000% * 0.4437% (0.80 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.40 +/- 0.41 0.000% * 0.5493% (0.99 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 27.57 +/- 2.77 0.000% * 0.3137% (0.57 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 54.0: * O T HB2 GLU- 79 - QG GLU- 79 2.37 +/- 0.07 99.984% * 97.2991% (1.00 3.30 54.03) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 10.91 +/- 0.45 0.011% * 0.3578% (0.61 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.08 +/- 2.06 0.003% * 0.5694% (0.97 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.03 +/- 0.57 0.002% * 0.4724% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 19.63 +/- 0.54 0.000% * 0.5848% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.78 +/- 0.58 0.000% * 0.5694% (0.97 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 24.80 +/- 2.59 0.000% * 0.1471% (0.25 0.02 0.02) = 0.000% Distance limit 2.60 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): 6 chemical-shift based assignments, quality = 0.647, support = 5.13, residual support = 81.3: * T QD1 LEU 80 - HA LEU 80 3.12 +/- 0.70 99.653% * 98.1749% (0.65 5.13 81.28) = 99.999% kept QD1 LEU 73 - HA LEU 80 9.74 +/- 0.80 0.204% * 0.2016% (0.34 0.02 0.02) = 0.000% T QD2 LEU 98 - HA LEU 80 11.40 +/- 0.86 0.076% * 0.3824% (0.65 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 11.89 +/- 0.77 0.058% * 0.4937% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 19.25 +/- 0.66 0.003% * 0.5457% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.25 +/- 0.58 0.006% * 0.2016% (0.34 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 81.3: * O HA LEU 80 - HB2 LEU 80 2.47 +/- 0.15 95.325% * 98.8150% (1.00 5.03 81.28) = 99.984% kept HA THR 23 - HB2 LEU 80 5.29 +/- 0.93 4.464% * 0.3145% (0.80 0.02 10.23) = 0.015% HB THR 23 - HB2 LEU 80 7.60 +/- 0.86 0.165% * 0.3791% (0.97 0.02 10.23) = 0.001% HA ASP- 78 - HB2 LEU 80 9.06 +/- 0.22 0.045% * 0.1912% (0.49 0.02 0.65) = 0.000% HA ASP- 105 - HB2 LEU 80 19.64 +/- 1.14 0.000% * 0.3002% (0.76 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.75, residual support = 81.3: * O T QD1 LEU 80 - HB2 LEU 80 2.55 +/- 0.40 99.705% * 98.0307% (0.65 4.75 81.28) = 99.999% kept QD1 LEU 73 - HB2 LEU 80 8.02 +/- 0.80 0.179% * 0.2176% (0.34 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 9.56 +/- 1.02 0.067% * 0.4126% (0.65 0.02 0.02) = 0.000% T QG2 VAL 41 - HB2 LEU 80 10.04 +/- 0.86 0.045% * 0.5328% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.47 +/- 0.89 0.001% * 0.5888% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.52 +/- 0.87 0.003% * 0.2176% (0.34 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.623, support = 4.65, residual support = 68.1: * T HA LEU 80 - QD1 LEU 80 3.12 +/- 0.70 60.648% * 71.0062% (0.65 5.13 81.28) = 81.408% kept HA THR 23 - QD1 LEU 80 3.49 +/- 0.86 35.415% * 27.7441% (0.52 2.51 10.23) = 18.574% kept HB THR 23 - QD1 LEU 80 5.28 +/- 0.82 2.894% * 0.2669% (0.62 0.02 10.23) = 0.015% HA ASP- 78 - QD1 LEU 80 7.59 +/- 1.13 0.742% * 0.1346% (0.31 0.02 0.65) = 0.002% HA ASP- 105 - QD2 LEU 98 8.78 +/- 0.27 0.203% * 0.1212% (0.28 0.02 4.92) = 0.000% T HA LEU 80 - QD2 LEU 98 11.40 +/- 0.86 0.046% * 0.1585% (0.37 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 12.33 +/- 0.43 0.025% * 0.1269% (0.30 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 13.51 +/- 0.66 0.016% * 0.1530% (0.36 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 16.87 +/- 1.19 0.005% * 0.2114% (0.49 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 15.49 +/- 0.53 0.007% * 0.0772% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 101.0: * O T QB LYS+ 81 - HA LYS+ 81 2.39 +/- 0.05 99.568% * 96.6148% (1.00 4.97 101.02) = 99.998% kept HB3 GLN 90 - HA LYS+ 81 6.77 +/- 1.95 0.419% * 0.3850% (0.99 0.02 0.02) = 0.002% QB LYS+ 106 - HA LYS+ 81 14.78 +/- 0.56 0.002% * 0.3876% (1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.26 +/- 0.79 0.006% * 0.0969% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.48 +/- 0.58 0.001% * 0.1458% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 17.56 +/- 0.36 0.001% * 0.2821% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 18.33 +/- 0.41 0.001% * 0.3244% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 18.81 +/- 0.53 0.000% * 0.3749% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 19.73 +/- 0.36 0.000% * 0.3483% (0.90 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 21.27 +/- 0.44 0.000% * 0.3369% (0.87 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 16.52 +/- 0.53 0.001% * 0.0599% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 27.15 +/- 0.48 0.000% * 0.2199% (0.57 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.86 +/- 0.30 0.000% * 0.3110% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 24.13 +/- 0.30 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 30.69 +/- 0.60 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 101.0: * O T QG LYS+ 81 - HA LYS+ 81 2.33 +/- 0.12 99.995% * 98.9402% (1.00 4.20 101.02) = 100.000% kept HD3 LYS+ 74 - HA LYS+ 81 13.16 +/- 0.70 0.003% * 0.1050% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HA LYS+ 81 17.31 +/- 1.34 0.001% * 0.4675% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 20.96 +/- 0.43 0.000% * 0.3940% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 19.28 +/- 0.72 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 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 = 101.0: * T QD LYS+ 81 - HA LYS+ 81 3.83 +/- 0.50 99.843% * 98.6028% (1.00 3.44 101.02) = 99.999% kept HB VAL 43 - HA LYS+ 81 11.69 +/- 0.43 0.152% * 0.5682% (0.99 0.02 0.02) = 0.001% HB2 LYS+ 99 - HA LYS+ 81 22.26 +/- 0.50 0.003% * 0.5720% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.48 +/- 0.60 0.002% * 0.2570% (0.45 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T QE LYS+ 81 - HA LYS+ 81 3.44 +/- 0.49 99.977% * 99.8983% (1.00 3.44 101.02) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 14.55 +/- 0.45 0.023% * 0.1017% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.10, 1.87, 32.96 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 101.0: * O T HA LYS+ 81 - QB LYS+ 81 2.39 +/- 0.05 99.911% * 98.6830% (1.00 4.97 101.02) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.83 +/- 0.03 0.082% * 0.0294% (0.07 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.78 +/- 0.44 0.003% * 0.0695% (0.18 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 20.32 +/- 0.51 0.000% * 0.2567% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 16.52 +/- 0.53 0.001% * 0.0455% (0.11 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.33 +/- 0.44 0.000% * 0.3889% (0.98 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 13.63 +/- 0.54 0.003% * 0.0070% (0.02 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 20.94 +/- 0.40 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 32.60 +/- 0.52 0.000% * 0.3032% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.59 +/- 0.25 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 28.79 +/- 0.48 0.000% * 0.0348% (0.09 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 24.03 +/- 0.38 0.000% * 0.0070% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 34.07 +/- 0.27 0.000% * 0.0446% (0.11 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.93 +/- 0.46 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 101.0: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.02 99.987% * 98.8523% (1.00 4.51 101.02) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 17.42 +/- 1.14 0.000% * 0.4343% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 13.68 +/- 0.67 0.001% * 0.0975% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 10.33 +/- 0.48 0.007% * 0.0099% (0.02 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 14.69 +/- 0.69 0.001% * 0.0503% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.31 +/- 0.48 0.000% * 0.3660% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.51 +/- 0.47 0.002% * 0.0112% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 19.04 +/- 0.75 0.000% * 0.0867% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 18.91 +/- 1.08 0.000% * 0.0498% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.53 +/- 0.65 0.000% * 0.0420% (0.10 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 101.0: * O T QD LYS+ 81 - QB LYS+ 81 2.32 +/- 0.12 99.993% * 98.5099% (1.00 3.74 101.02) = 100.000% kept HB VAL 43 - QB LYS+ 81 12.71 +/- 0.35 0.004% * 0.5216% (0.99 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 14.78 +/- 0.96 0.002% * 0.0604% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 21.93 +/- 0.43 0.000% * 0.5251% (1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.37 +/- 0.63 0.001% * 0.0598% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.79 +/- 0.54 0.000% * 0.2359% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 25.91 +/- 0.69 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.58 +/- 0.50 0.000% * 0.0271% (0.05 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 101.0: * QE LYS+ 81 - QB LYS+ 81 2.17 +/- 0.34 99.968% * 99.8347% (1.00 3.74 101.02) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 13.45 +/- 0.54 0.003% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 9.27 +/- 0.15 0.026% * 0.0107% (0.02 0.02 3.50) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.26 +/- 1.35 0.003% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 101.0: * O T HA LYS+ 81 - QG LYS+ 81 2.33 +/- 0.12 99.907% * 97.4074% (1.00 4.20 101.02) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.57 +/- 0.42 0.045% * 0.2179% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 8.96 +/- 0.27 0.032% * 0.0389% (0.08 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 13.95 +/- 0.31 0.002% * 0.0813% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 11.13 +/- 0.72 0.010% * 0.0158% (0.03 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 18.50 +/- 0.45 0.000% * 0.3004% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 17.31 +/- 1.34 0.001% * 0.1022% (0.22 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 20.96 +/- 0.43 0.000% * 0.2223% (0.48 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.45 +/- 0.37 0.000% * 0.4552% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 20.98 +/- 0.83 0.000% * 0.1002% (0.22 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 20.03 +/- 0.58 0.000% * 0.0717% (0.15 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 20.84 +/- 0.94 0.000% * 0.0781% (0.17 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.72 +/- 1.10 0.000% * 0.0343% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 24.92 +/- 1.45 0.000% * 0.1699% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 17.55 +/- 1.36 0.001% * 0.0179% (0.04 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 22.99 +/- 1.19 0.000% * 0.0661% (0.14 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 31.78 +/- 0.61 0.000% * 0.3549% (0.76 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 28.31 +/- 0.65 0.000% * 0.1438% (0.31 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 22.92 +/- 1.08 0.000% * 0.0343% (0.07 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 26.33 +/- 0.28 0.000% * 0.0717% (0.15 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 20.99 +/- 0.68 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.783, support = 4.87, residual support = 117.8: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 42.771% * 52.7266% (1.00 4.51 101.02) = 64.134% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.02 29.569% * 30.6376% (0.46 5.67 154.39) = 25.764% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.28 +/- 0.11 26.965% * 13.1716% (0.22 5.13 131.03) = 10.101% kept HB ILE 103 - HG2 LYS+ 106 4.91 +/- 0.86 0.414% * 0.0430% (0.18 0.02 0.02) = 0.001% HB3 GLN 90 - QG LYS+ 81 6.91 +/- 1.78 0.073% * 0.2316% (0.99 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.63 +/- 0.23 0.121% * 0.0420% (0.18 0.02 0.84) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.22 +/- 0.50 0.076% * 0.0461% (0.20 0.02 20.74) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.51 +/- 1.12 0.003% * 0.0633% (0.27 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 11.39 +/- 1.11 0.002% * 0.0583% (0.25 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.95 +/- 0.62 0.000% * 0.2332% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.11 +/- 0.52 0.000% * 0.1697% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.99 +/- 0.52 0.000% * 0.0877% (0.38 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 17.84 +/- 0.51 0.000% * 0.2255% (0.97 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.90 +/- 1.16 0.000% * 0.0896% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.46 +/- 0.53 0.000% * 0.2027% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 15.21 +/- 1.29 0.000% * 0.0510% (0.22 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.57 +/- 0.48 0.000% * 0.1952% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.39 +/- 0.41 0.000% * 0.2096% (0.90 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 14.69 +/- 0.69 0.000% * 0.0361% (0.15 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.19 +/- 1.07 0.000% * 0.1116% (0.48 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 17.90 +/- 1.11 0.000% * 0.1004% (0.43 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.82 +/- 0.94 0.000% * 0.0935% (0.40 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.96 +/- 1.14 0.000% * 0.0373% (0.16 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.42 +/- 1.14 0.000% * 0.0514% (0.22 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.31 +/- 0.48 0.000% * 0.1119% (0.48 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 15.04 +/- 1.42 0.000% * 0.0128% (0.05 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.60 +/- 0.94 0.000% * 0.0496% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.25 +/- 1.26 0.000% * 0.0193% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.96 +/- 0.79 0.000% * 0.0291% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 25.03 +/- 1.33 0.000% * 0.1109% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.97 +/- 0.42 0.000% * 0.1323% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.69 +/- 0.32 0.000% * 0.1871% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.82 +/- 0.77 0.000% * 0.0813% (0.35 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 22.72 +/- 0.86 0.000% * 0.0412% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.90 +/- 0.36 0.000% * 0.0316% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 24.57 +/- 1.42 0.000% * 0.0446% (0.19 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 18.91 +/- 1.08 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 19.01 +/- 0.72 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 30.06 +/- 0.57 0.000% * 0.0971% (0.42 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 20.66 +/- 0.87 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.51 +/- 0.67 0.000% * 0.0279% (0.12 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.38 +/- 0.88 0.000% * 0.0151% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 25.58 +/- 1.65 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 28.61 +/- 0.70 0.000% * 0.0361% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.53 +/- 0.65 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 101.0: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.01 99.974% * 97.4678% (1.00 3.73 101.02) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 10.01 +/- 1.43 0.013% * 0.1141% (0.22 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 12.04 +/- 0.44 0.002% * 0.5186% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 12.70 +/- 1.74 0.002% * 0.2500% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.09 +/- 0.48 0.004% * 0.1149% (0.22 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.35 +/- 0.87 0.001% * 0.2483% (0.47 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.32 +/- 1.14 0.002% * 0.1123% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 21.80 +/- 0.57 0.000% * 0.5221% (1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.69 +/- 1.38 0.000% * 0.1151% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.32 +/- 0.50 0.000% * 0.2346% (0.45 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 21.64 +/- 0.54 0.000% * 0.2505% (0.48 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 23.54 +/- 1.01 0.000% * 0.0516% (0.10 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 101.0: * O QE LYS+ 81 - QG LYS+ 81 2.30 +/- 0.12 99.993% * 99.4680% (1.00 3.73 101.02) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 11.69 +/- 0.50 0.006% * 0.0935% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 17.78 +/- 1.23 0.001% * 0.1175% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.58 +/- 0.93 0.000% * 0.2557% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 24.70 +/- 1.32 0.000% * 0.0206% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.61 +/- 0.52 0.000% * 0.0448% (0.08 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T HA LYS+ 81 - QD LYS+ 81 3.83 +/- 0.50 99.961% * 98.3559% (1.00 3.44 101.02) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.81 +/- 0.73 0.008% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.66 +/- 0.47 0.025% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.17 +/- 0.51 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 21.07 +/- 0.72 0.004% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 33.16 +/- 0.75 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.76 +/- 0.60 0.001% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 101.0: * O T QB LYS+ 81 - QD LYS+ 81 2.32 +/- 0.12 99.672% * 95.5514% (1.00 3.74 101.02) = 99.998% kept HB3 GLN 90 - QD LYS+ 81 7.12 +/- 1.78 0.314% * 0.5059% (0.99 0.02 0.02) = 0.002% HB2 MET 92 - QD LYS+ 81 11.60 +/- 1.22 0.008% * 0.1273% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 15.99 +/- 0.76 0.001% * 0.5093% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 16.74 +/- 0.79 0.001% * 0.3707% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 18.55 +/- 0.67 0.000% * 0.4428% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.40 +/- 0.59 0.000% * 0.4926% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.77 +/- 0.68 0.001% * 0.1916% (0.38 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 14.78 +/- 0.96 0.002% * 0.0788% (0.15 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 19.92 +/- 0.75 0.000% * 0.4264% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 20.75 +/- 0.77 0.000% * 0.4578% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 29.27 +/- 0.50 0.000% * 0.4087% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.69 +/- 0.60 0.000% * 0.2890% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 22.80 +/- 0.65 0.000% * 0.0691% (0.14 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 29.80 +/- 0.93 0.000% * 0.0788% (0.15 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 101.0: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.01 99.998% * 98.8081% (1.00 3.73 101.02) = 100.000% kept HD3 LYS+ 74 - QD LYS+ 81 13.10 +/- 0.79 0.002% * 0.1181% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QD LYS+ 81 18.69 +/- 1.38 0.000% * 0.5258% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 21.64 +/- 0.54 0.000% * 0.4431% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 18.99 +/- 1.02 0.000% * 0.1050% (0.20 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 101.0: * O QE LYS+ 81 - QD LYS+ 81 2.10 +/- 0.02 99.995% * 99.8834% (1.00 3.00 101.02) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.10 +/- 0.68 0.005% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T HA LYS+ 81 - QE LYS+ 81 3.44 +/- 0.49 99.974% * 98.3559% (1.00 3.44 101.02) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 18.60 +/- 1.09 0.005% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.56 +/- 0.91 0.017% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 25.93 +/- 0.87 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 20.32 +/- 1.13 0.003% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 32.53 +/- 0.94 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 27.41 +/- 0.88 0.000% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HB2 SER 82 - HA SER 82 2.66 +/- 0.18 99.119% * 94.1983% (0.95 2.96 33.49) = 99.998% kept HA GLU- 29 - HA GLU- 25 6.14 +/- 0.33 0.737% * 0.1892% (0.28 0.02 0.15) = 0.001% HA ALA 88 - HA SER 82 9.00 +/- 0.14 0.071% * 0.5147% (0.76 0.02 0.02) = 0.000% T HB2 SER 82 - HA GLU- 25 10.73 +/- 0.83 0.029% * 0.2064% (0.31 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.61 +/- 0.22 0.026% * 0.1584% (0.24 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 12.75 +/- 0.30 0.009% * 0.1584% (0.24 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.88 +/- 0.32 0.002% * 0.6371% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 17.30 +/- 0.58 0.001% * 0.5842% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 18.85 +/- 0.75 0.001% * 0.4891% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.24 +/- 0.37 0.001% * 0.1957% (0.29 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.54 +/- 0.48 0.001% * 0.3543% (0.53 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.54 +/- 0.31 0.000% * 0.6040% (0.90 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.24 +/- 0.73 0.000% * 0.4891% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 18.82 +/- 0.42 0.001% * 0.1667% (0.25 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 20.52 +/- 0.54 0.001% * 0.2064% (0.31 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.85 +/- 0.51 0.001% * 0.0897% (0.13 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 25.00 +/- 0.39 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 28.55 +/- 0.32 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.24 +/- 0.65 0.000% * 0.1148% (0.17 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 31.13 +/- 0.54 0.000% * 0.0897% (0.13 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HB3 SER 82 - HA SER 82 2.99 +/- 0.05 99.752% * 93.7438% (1.00 2.00 33.49) = 99.999% kept HA ILE 89 - HA SER 82 10.60 +/- 0.29 0.052% * 0.6439% (0.69 0.02 0.02) = 0.000% T HB3 SER 82 - HA GLU- 25 9.95 +/- 0.71 0.081% * 0.3037% (0.32 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.46 +/- 0.25 0.101% * 0.1719% (0.18 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.65 +/- 0.68 0.002% * 0.5307% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 19.83 +/- 0.51 0.001% * 0.6064% (0.65 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 16.71 +/- 0.51 0.003% * 0.2086% (0.22 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 17.37 +/- 0.75 0.003% * 0.2536% (0.27 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.93 +/- 0.44 0.002% * 0.2086% (0.22 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 20.53 +/- 1.88 0.001% * 0.2634% (0.28 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.87 +/- 0.73 0.000% * 0.7830% (0.84 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 24.45 +/- 0.69 0.000% * 0.6439% (0.69 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 21.82 +/- 0.66 0.001% * 0.1855% (0.20 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 28.66 +/- 1.97 0.000% * 0.8132% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 24.75 +/- 0.35 0.000% * 0.2893% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 26.15 +/- 0.52 0.000% * 0.1964% (0.21 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 25.17 +/- 0.43 0.000% * 0.0601% (0.06 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 27.18 +/- 0.46 0.000% * 0.0937% (0.10 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HA SER 82 - HB2 SER 82 2.66 +/- 0.18 99.902% * 97.6118% (0.95 2.96 33.49) = 100.000% kept T HA GLU- 25 - HB2 SER 82 10.73 +/- 0.83 0.029% * 0.4004% (0.57 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 9.77 +/- 0.11 0.043% * 0.0635% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.22 +/- 0.30 0.011% * 0.0860% (0.12 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 16.88 +/- 0.32 0.002% * 0.3625% (0.52 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.26 +/- 0.25 0.007% * 0.0637% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 15.86 +/- 0.63 0.002% * 0.1360% (0.19 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 20.01 +/- 0.65 0.001% * 0.2478% (0.36 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 20.52 +/- 0.54 0.001% * 0.2199% (0.32 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.85 +/- 0.51 0.001% * 0.1390% (0.20 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.55 +/- 0.41 0.000% * 0.1008% (0.14 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 22.27 +/- 0.48 0.000% * 0.1156% (0.17 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 25.00 +/- 0.39 0.000% * 0.2292% (0.33 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 21.48 +/- 0.20 0.000% * 0.0401% (0.06 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 29.11 +/- 0.55 0.000% * 0.1836% (0.26 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 33.5: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.530% * 92.2153% (0.95 2.37 33.49) = 99.999% kept HB THR 39 - HA VAL 70 4.43 +/- 0.32 0.425% * 0.2260% (0.27 0.02 0.02) = 0.001% T HB3 SER 37 - HA VAL 70 7.26 +/- 0.52 0.021% * 0.1858% (0.23 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.32 +/- 0.24 0.009% * 0.2768% (0.34 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 8.20 +/- 0.53 0.010% * 0.0847% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 12.56 +/- 0.29 0.001% * 0.5352% (0.65 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 12.81 +/- 1.95 0.001% * 0.2347% (0.28 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.08 +/- 0.45 0.002% * 0.1532% (0.19 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 14.70 +/- 0.71 0.000% * 0.2939% (0.36 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 17.07 +/- 0.50 0.000% * 0.4278% (0.52 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 17.48 +/- 1.02 0.000% * 0.4411% (0.54 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 15.12 +/- 0.24 0.000% * 0.0835% (0.10 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 21.23 +/- 0.66 0.000% * 0.5040% (0.61 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 23.36 +/- 0.96 0.000% * 0.6508% (0.79 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.69 +/- 0.90 0.000% * 0.5352% (0.65 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.16 +/- 0.70 0.000% * 0.2422% (0.29 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 25.10 +/- 2.17 0.000% * 0.3711% (0.45 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 21.25 +/- 0.39 0.000% * 0.1858% (0.23 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 27.73 +/- 2.23 0.000% * 0.6759% (0.82 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 23.94 +/- 0.57 0.000% * 0.2705% (0.33 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 22.75 +/- 0.73 0.000% * 0.1542% (0.19 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 22.15 +/- 0.32 0.000% * 0.1320% (0.16 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.25 +/- 0.57 0.000% * 0.3573% (0.43 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 25.96 +/- 0.60 0.000% * 0.2405% (0.29 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 27.90 +/- 0.94 0.000% * 0.2939% (0.36 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.39 +/- 0.38 0.000% * 0.1750% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 22.75 +/- 0.42 0.000% * 0.0535% (0.07 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HA SER 82 - HB3 SER 82 2.99 +/- 0.05 99.916% * 98.5853% (1.00 2.00 33.49) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.95 +/- 0.71 0.082% * 0.5980% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 19.14 +/- 0.57 0.001% * 0.3700% (0.38 0.02 0.02) = 0.000% T HA CYS 53 - HB3 SER 82 21.83 +/- 0.38 0.001% * 0.1727% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 28.37 +/- 0.40 0.000% * 0.2741% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 33.5: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.998% * 94.6926% (0.95 2.37 33.49) = 100.000% kept HA ALA 88 - HB3 SER 82 11.22 +/- 0.26 0.001% * 0.6464% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 14.85 +/- 0.72 0.000% * 0.7337% (0.87 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 17.07 +/- 0.50 0.000% * 0.8001% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 16.95 +/- 0.86 0.000% * 0.6142% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 20.43 +/- 0.45 0.000% * 0.7585% (0.90 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 20.22 +/- 0.86 0.000% * 0.6142% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.56 +/- 0.58 0.000% * 0.4450% (0.53 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 23.94 +/- 0.57 0.000% * 0.3477% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 29.29 +/- 0.32 0.000% * 0.3477% (0.41 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.8: * O T HB VAL 83 - HA VAL 83 3.00 +/- 0.01 99.975% * 97.0068% (0.90 3.97 87.78) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 14.18 +/- 0.84 0.010% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 15.92 +/- 1.20 0.005% * 0.2046% (0.38 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 18.09 +/- 0.36 0.002% * 0.2444% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 20.35 +/- 0.65 0.001% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.78 +/- 0.83 0.003% * 0.1079% (0.20 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 18.22 +/- 0.36 0.002% * 0.1214% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 24.02 +/- 0.64 0.000% * 0.5261% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 25.02 +/- 1.16 0.000% * 0.5157% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 22.92 +/- 0.84 0.001% * 0.2241% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 30.13 +/- 0.53 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 31.45 +/- 0.71 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 87.8: * O T QG1 VAL 83 - HA VAL 83 2.27 +/- 0.04 99.507% * 98.0816% (0.87 4.25 87.78) = 99.998% kept QD2 LEU 80 - HA VAL 83 5.96 +/- 0.68 0.426% * 0.4265% (0.80 0.02 0.02) = 0.002% QG2 ILE 89 - HA VAL 83 8.18 +/- 0.16 0.046% * 0.1328% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.51 +/- 0.46 0.019% * 0.2190% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 16.65 +/- 0.37 0.001% * 0.5140% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 16.60 +/- 0.31 0.001% * 0.2190% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 19.76 +/- 0.37 0.000% * 0.4071% (0.76 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 986 (0.08, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 87.8: * O T QG2 VAL 83 - HA VAL 83 2.55 +/- 0.09 99.794% * 99.2801% (1.00 4.48 87.78) = 99.999% kept QD1 ILE 89 - HA VAL 83 7.82 +/- 0.23 0.122% * 0.3978% (0.90 0.02 0.02) = 0.000% QD2 LEU 31 - HA VAL 83 8.43 +/- 0.45 0.083% * 0.3221% (0.73 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.8: * O T HA VAL 83 - HB VAL 83 3.00 +/- 0.01 99.994% * 98.6893% (0.90 3.97 87.78) = 100.000% kept T HA GLU- 100 - HB VAL 83 17.65 +/- 0.64 0.002% * 0.4963% (0.89 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 21.74 +/- 0.43 0.001% * 0.4930% (0.89 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 19.11 +/- 0.57 0.002% * 0.2230% (0.40 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 19.61 +/- 0.55 0.001% * 0.0984% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.3, residual support = 87.7: * O T QG1 VAL 83 - HB VAL 83 2.14 +/- 0.00 90.937% * 98.1055% (0.78 4.30 87.78) = 99.957% kept QD2 LEU 80 - HB VAL 83 3.61 +/- 0.65 8.983% * 0.4212% (0.72 0.02 0.02) = 0.042% QD1 LEU 73 - HB VAL 83 8.14 +/- 0.43 0.031% * 0.2162% (0.37 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 83 7.55 +/- 0.19 0.048% * 0.1312% (0.22 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 16.75 +/- 0.40 0.000% * 0.5076% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 15.60 +/- 0.35 0.001% * 0.2162% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 18.88 +/- 0.38 0.000% * 0.4020% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.54, residual support = 87.8: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.907% * 99.2896% (0.90 4.54 87.78) = 100.000% kept QD1 ILE 89 - HB VAL 83 7.68 +/- 0.29 0.048% * 0.3926% (0.80 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 7.78 +/- 0.39 0.045% * 0.3179% (0.65 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 87.8: * O T HA VAL 83 - QG1 VAL 83 2.27 +/- 0.04 99.996% * 98.7739% (0.87 4.25 87.78) = 100.000% kept HA GLU- 100 - QG1 VAL 83 13.79 +/- 0.67 0.002% * 0.4643% (0.87 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 19.78 +/- 0.35 0.000% * 0.4612% (0.86 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.52 +/- 0.55 0.001% * 0.0921% (0.17 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 17.80 +/- 0.47 0.000% * 0.2086% (0.39 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 4.3, residual support = 87.8: * O T HB VAL 83 - QG1 VAL 83 2.14 +/- 0.00 99.988% * 97.2315% (0.78 4.30 87.78) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 11.26 +/- 0.73 0.005% * 0.3853% (0.66 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.36 +/- 0.75 0.003% * 0.0998% (0.17 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 13.87 +/- 0.96 0.001% * 0.1892% (0.33 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.31 +/- 0.53 0.001% * 0.3853% (0.66 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 15.02 +/- 0.32 0.001% * 0.2261% (0.39 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 20.09 +/- 1.02 0.000% * 0.4770% (0.82 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 15.87 +/- 0.32 0.001% * 0.1123% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 20.42 +/- 0.59 0.000% * 0.4866% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.58 +/- 0.72 0.000% * 0.2073% (0.36 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 25.37 +/- 0.47 0.000% * 0.0998% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 26.40 +/- 0.55 0.000% * 0.0998% (0.17 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.84, residual support = 87.8: * O T QG2 VAL 83 - QG1 VAL 83 2.09 +/- 0.02 99.751% * 99.3336% (0.87 4.84 87.78) = 99.999% kept QD2 LEU 31 - QG1 VAL 83 5.97 +/- 0.41 0.204% * 0.2982% (0.63 0.02 0.02) = 0.001% T QD1 ILE 89 - QG1 VAL 83 7.57 +/- 0.15 0.045% * 0.3682% (0.78 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 20.84 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 87.8: * O T HA VAL 83 - QG2 VAL 83 2.55 +/- 0.09 99.988% * 98.8364% (1.00 4.48 87.78) = 100.000% kept HA GLU- 100 - QG2 VAL 83 12.82 +/- 0.51 0.007% * 0.4406% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 17.64 +/- 0.30 0.001% * 0.4377% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 16.00 +/- 0.44 0.002% * 0.1980% (0.45 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 14.54 +/- 0.45 0.003% * 0.0874% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 20.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.54, residual support = 87.8: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.975% * 97.3719% (0.90 4.54 87.78) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 9.47 +/- 0.65 0.014% * 0.3658% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 12.56 +/- 0.97 0.003% * 0.1796% (0.38 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 13.35 +/- 0.28 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.14 +/- 0.58 0.003% * 0.0947% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 15.56 +/- 0.46 0.001% * 0.3658% (0.76 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 13.74 +/- 0.30 0.001% * 0.1066% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 18.01 +/- 0.55 0.000% * 0.4619% (0.97 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 18.51 +/- 0.97 0.000% * 0.4528% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.16 +/- 0.72 0.000% * 0.1968% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 22.96 +/- 0.44 0.000% * 0.0947% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 24.02 +/- 0.55 0.000% * 0.0947% (0.20 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.84, residual support = 87.8: * O T QG1 VAL 83 - QG2 VAL 83 2.09 +/- 0.02 93.904% * 98.3127% (0.87 4.84 87.78) = 99.976% kept QD2 LEU 80 - QG2 VAL 83 3.98 +/- 0.76 5.647% * 0.3751% (0.80 0.02 0.02) = 0.023% QD1 LEU 73 - QG2 VAL 83 5.75 +/- 0.37 0.237% * 0.1926% (0.41 0.02 0.02) = 0.000% T QG2 ILE 89 - QG2 VAL 83 5.83 +/- 0.17 0.205% * 0.1168% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 12.32 +/- 0.33 0.002% * 0.4521% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.89 +/- 0.27 0.003% * 0.1926% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 14.78 +/- 0.32 0.001% * 0.3580% (0.76 0.02 0.02) = 0.000% Distance limit 2.98 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 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.74, residual support = 17.5: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.604% * 93.9963% (0.93 2.74 17.48) = 99.998% kept HB3 LEU 80 - HA ALA 84 5.64 +/- 0.82 0.373% * 0.5166% (0.70 0.02 0.02) = 0.002% HG LEU 98 - HA ALA 84 11.05 +/- 0.69 0.005% * 0.7099% (0.96 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.64 +/- 0.38 0.004% * 0.6567% (0.89 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 12.19 +/- 0.33 0.003% * 0.6730% (0.91 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 12.72 +/- 0.48 0.002% * 0.4028% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 12.82 +/- 1.08 0.002% * 0.2925% (0.40 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 11.56 +/- 0.44 0.004% * 0.1584% (0.21 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 17.64 +/- 0.48 0.000% * 0.5942% (0.81 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 16.50 +/- 0.71 0.000% * 0.3463% (0.47 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.28 +/- 0.33 0.001% * 0.1246% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 17.73 +/- 0.97 0.000% * 0.1774% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 19.07 +/- 0.42 0.000% * 0.1774% (0.24 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 25.62 +/- 0.69 0.000% * 0.7051% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.24 +/- 0.38 0.000% * 0.2196% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 22.20 +/- 0.55 0.000% * 0.1246% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 23.65 +/- 0.92 0.000% * 0.1246% (0.17 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.74, residual support = 17.5: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.991% * 97.1964% (0.93 2.74 17.48) = 100.000% kept HA2 GLY 109 - QB ALA 84 10.65 +/- 0.46 0.006% * 0.6145% (0.81 0.02 0.02) = 0.000% HB2 TRP 49 - QB ALA 84 13.24 +/- 0.31 0.002% * 0.7340% (0.96 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.80 +/- 0.32 0.000% * 0.7340% (0.96 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 18.38 +/- 0.21 0.000% * 0.7211% (0.95 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.0: * O T QB SER 85 - HA SER 85 2.46 +/- 0.08 88.983% * 94.1228% (1.00 1.93 16.05) = 99.964% kept HA ALA 88 - HA SER 85 3.52 +/- 0.16 10.983% * 0.2708% (0.28 0.02 0.02) = 0.035% HB THR 94 - HA SER 85 9.52 +/- 0.53 0.029% * 0.4740% (0.49 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 14.14 +/- 0.63 0.003% * 0.5907% (0.61 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.78 +/- 0.54 0.001% * 0.4740% (0.49 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.42 +/- 0.54 0.001% * 0.1318% (0.14 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.46 +/- 0.53 0.000% * 0.3322% (0.34 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.26 +/- 0.56 0.000% * 0.3006% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.69 +/- 0.49 0.000% * 0.9652% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 28.36 +/- 0.50 0.000% * 0.9738% (1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 20.80 +/- 0.61 0.000% * 0.1503% (0.15 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 28.26 +/- 0.55 0.000% * 0.8134% (0.84 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 26.44 +/- 0.67 0.000% * 0.4004% (0.41 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.0: * O T HA SER 85 - QB SER 85 2.46 +/- 0.08 93.682% * 90.4081% (1.00 1.93 16.05) = 99.974% kept HA ASP- 86 - QB SER 85 3.97 +/- 0.17 5.814% * 0.3511% (0.38 0.02 13.32) = 0.024% HB THR 77 - QB SER 85 8.38 +/- 0.61 0.066% * 0.9354% (1.00 0.02 0.02) = 0.001% HB THR 77 - QB SER 48 7.07 +/- 0.49 0.185% * 0.2281% (0.24 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 9.10 +/- 0.57 0.040% * 0.6425% (0.69 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.70 +/- 0.62 0.123% * 0.1567% (0.17 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.41 +/- 0.32 0.061% * 0.1110% (0.12 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.48 +/- 0.43 0.004% * 0.9271% (0.99 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 15.43 +/- 0.28 0.002% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.19 +/- 0.22 0.004% * 0.2261% (0.24 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.14 +/- 0.63 0.003% * 0.2281% (0.24 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.64 +/- 0.28 0.003% * 0.1431% (0.15 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 14.25 +/- 0.29 0.003% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.71 +/- 0.22 0.005% * 0.0508% (0.05 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.41 +/- 0.58 0.001% * 0.4553% (0.49 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.73 +/- 0.48 0.000% * 0.2083% (0.22 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 22.64 +/- 0.31 0.000% * 0.5674% (0.61 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.36 +/- 0.17 0.002% * 0.0321% (0.03 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.63 +/- 0.54 0.001% * 0.0856% (0.09 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 20.02 +/- 0.38 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 20.80 +/- 0.61 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.43 +/- 0.34 0.000% * 0.0875% (0.09 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 22.80 +/- 0.35 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 20.11 +/- 0.35 0.000% * 0.0703% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.77 +/- 0.75 0.000% * 0.2887% (0.31 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 33.71 +/- 2.26 0.000% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 21.73 +/- 0.48 0.000% * 0.0542% (0.06 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 23.68 +/- 1.02 0.000% * 0.0704% (0.08 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.41 +/- 0.33 0.000% * 0.1383% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 31.70 +/- 1.38 0.000% * 0.3846% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.47 +/- 0.28 0.000% * 0.0991% (0.11 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 31.54 +/- 2.75 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 28.92 +/- 1.66 0.000% * 0.0938% (0.10 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 26.62 +/- 0.53 0.000% * 0.0445% (0.05 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.75 +/- 1.53 0.000% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 31.23 +/- 1.42 0.000% * 0.0593% (0.06 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HB2 ASP- 86 - HA ASP- 86 3.05 +/- 0.01 99.982% * 97.9938% (1.00 3.36 40.96) = 100.000% kept HB2 ASN 28 - HA ASP- 86 14.28 +/- 0.50 0.010% * 0.4665% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 17.94 +/- 0.86 0.003% * 0.4866% (0.84 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 16.28 +/- 0.26 0.004% * 0.1153% (0.20 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 20.29 +/- 1.18 0.001% * 0.4001% (0.69 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 27.47 +/- 0.61 0.000% * 0.5377% (0.92 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HB3 ASP- 86 - HA ASP- 86 2.57 +/- 0.07 99.970% * 96.7367% (1.00 2.00 40.96) = 100.000% kept HG3 MET 96 - HA ASP- 86 11.04 +/- 0.72 0.018% * 0.3300% (0.34 0.02 0.02) = 0.000% HB3 PHE 45 - HA ASP- 86 12.24 +/- 0.47 0.009% * 0.4709% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 19.26 +/- 0.53 0.001% * 0.9336% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 15.99 +/- 0.43 0.002% * 0.1493% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 22.47 +/- 0.54 0.000% * 0.4709% (0.49 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 26.80 +/- 0.50 0.000% * 0.7393% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.82 +/- 0.63 0.000% * 0.1694% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HA ASP- 86 - HB2 ASP- 86 3.05 +/- 0.01 97.930% * 97.2939% (1.00 3.36 40.96) = 99.995% kept HA SER 85 - HB2 ASP- 86 5.83 +/- 0.10 2.008% * 0.2171% (0.38 0.02 13.32) = 0.005% HB THR 77 - HB2 ASP- 86 12.13 +/- 0.52 0.026% * 0.2171% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 13.44 +/- 0.46 0.014% * 0.2593% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 12.83 +/- 0.49 0.018% * 0.1608% (0.28 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 17.12 +/- 0.48 0.003% * 0.4200% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.57 +/- 1.03 0.000% * 0.5733% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 31.83 +/- 1.72 0.000% * 0.5771% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 33.88 +/- 2.60 0.000% * 0.2815% (0.49 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.994% * 97.5911% (1.00 2.73 40.96) = 100.000% kept HG3 MET 96 - HB2 ASP- 86 9.96 +/- 0.82 0.004% * 0.2436% (0.34 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 ASP- 86 11.17 +/- 0.48 0.002% * 0.3476% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 16.34 +/- 0.46 0.000% * 0.6892% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 15.53 +/- 0.52 0.000% * 0.1102% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 21.91 +/- 0.63 0.000% * 0.3476% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 25.27 +/- 0.55 0.000% * 0.5457% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 20.35 +/- 0.71 0.000% * 0.1251% (0.18 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HA ASP- 86 - HB3 ASP- 86 2.57 +/- 0.07 99.380% * 95.5303% (1.00 2.00 40.96) = 99.998% kept HA SER 85 - HB3 ASP- 86 6.09 +/- 0.42 0.604% * 0.3585% (0.38 0.02 13.32) = 0.002% HB THR 77 - HB3 ASP- 86 12.97 +/- 0.85 0.006% * 0.3585% (0.38 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 13.55 +/- 0.91 0.005% * 0.2656% (0.28 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 14.74 +/- 0.34 0.003% * 0.4283% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 17.82 +/- 0.88 0.001% * 0.6937% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 27.75 +/- 1.06 0.000% * 0.9468% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 32.96 +/- 1.81 0.000% * 0.9532% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 34.98 +/- 2.68 0.000% * 0.4650% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.999% * 97.5419% (1.00 2.73 40.96) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.99 +/- 0.57 0.001% * 0.5715% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 16.18 +/- 1.18 0.000% * 0.5962% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 18.57 +/- 1.32 0.000% * 0.4903% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.85 +/- 0.61 0.000% * 0.1412% (0.20 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 26.76 +/- 0.65 0.000% * 0.6589% (0.92 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.6: * O T HB2 TRP 87 - HA TRP 87 2.55 +/- 0.03 99.999% * 99.5425% (1.00 4.31 65.65) = 100.000% kept HB2 PHE 60 - HA TRP 87 17.47 +/- 0.44 0.001% * 0.4575% (0.99 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.6: * O T HB3 TRP 87 - HA TRP 87 3.01 +/- 0.01 99.997% * 99.3295% (1.00 4.26 65.65) = 100.000% kept HG2 GLU- 25 - HA TRP 87 17.52 +/- 0.71 0.003% * 0.2088% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 22.92 +/- 0.51 0.001% * 0.4617% (0.99 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.6: * O T HA TRP 87 - HB2 TRP 87 2.55 +/- 0.03 99.994% * 99.4497% (1.00 4.31 65.65) = 100.000% kept HA LEU 104 - HB2 TRP 87 13.31 +/- 0.29 0.005% * 0.1896% (0.41 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 18.56 +/- 0.35 0.001% * 0.2983% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 24.99 +/- 0.90 0.000% * 0.0624% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.6: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.2797% (1.00 3.97 65.65) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 17.44 +/- 0.65 0.000% * 0.2243% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 20.98 +/- 0.45 0.000% * 0.4959% (0.99 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.6: * O T HA TRP 87 - HB3 TRP 87 3.01 +/- 0.01 99.992% * 99.4435% (1.00 4.26 65.65) = 100.000% kept HA LEU 104 - HB3 TRP 87 14.95 +/- 0.27 0.007% * 0.1917% (0.41 0.02 0.02) = 0.000% T HA PHE 59 - HB3 TRP 87 19.41 +/- 0.37 0.001% * 0.3017% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 25.10 +/- 0.86 0.000% * 0.0631% (0.14 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.6: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.5029% (1.00 3.97 65.65) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 15.46 +/- 0.45 0.000% * 0.4971% (0.99 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.12, residual support = 11.3: * O T QB ALA 88 - HA ALA 88 2.12 +/- 0.01 99.972% * 96.7026% (1.00 2.12 11.26) = 100.000% kept QG2 THR 77 - HA ALA 88 8.68 +/- 0.54 0.023% * 0.7314% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.56 +/- 0.76 0.004% * 0.2277% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 14.59 +/- 0.75 0.001% * 0.4095% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.04 +/- 0.45 0.000% * 0.3428% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 21.29 +/- 0.35 0.000% * 0.6632% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 25.00 +/- 0.67 0.000% * 0.7629% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 20.78 +/- 0.40 0.000% * 0.1600% (0.18 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.12, residual support = 11.3: * O T HA ALA 88 - QB ALA 88 2.12 +/- 0.01 99.817% * 95.0182% (1.00 2.12 11.26) = 99.999% kept QB SER 85 - QB ALA 88 6.11 +/- 0.10 0.175% * 0.2495% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.99 +/- 0.37 0.005% * 0.5081% (0.57 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.88 +/- 0.45 0.001% * 0.8284% (0.92 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 16.27 +/- 0.54 0.000% * 0.8284% (0.92 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 17.17 +/- 0.39 0.000% * 0.8954% (1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 17.62 +/- 0.31 0.000% * 0.4368% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 18.07 +/- 0.27 0.000% * 0.4024% (0.45 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 19.80 +/- 0.33 0.000% * 0.2770% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 22.22 +/- 0.33 0.000% * 0.3061% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 23.32 +/- 0.49 0.000% * 0.2495% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 215.0: * O T HB ILE 89 - HA ILE 89 2.99 +/- 0.01 99.735% * 99.4496% (0.80 5.44 214.97) = 100.000% kept T HB VAL 43 - HA ILE 89 9.22 +/- 0.77 0.132% * 0.1017% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 9.91 +/- 0.93 0.094% * 0.0800% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 11.24 +/- 0.37 0.037% * 0.1269% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 18.80 +/- 0.58 0.002% * 0.1714% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 18.55 +/- 0.38 0.002% * 0.0705% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 215.0: * O T QG2 ILE 89 - HA ILE 89 2.17 +/- 0.08 99.987% * 99.7838% (1.00 6.28 214.97) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.83 +/- 0.13 0.012% * 0.1672% (0.53 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 16.02 +/- 0.38 0.001% * 0.0490% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 215.0: * O T HG12 ILE 89 - HA ILE 89 2.96 +/- 0.15 99.957% * 98.8810% (1.00 5.78 214.97) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 12.13 +/- 0.64 0.023% * 0.3391% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 13.33 +/- 0.76 0.014% * 0.1534% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 18.70 +/- 0.62 0.002% * 0.1056% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.38 +/- 1.14 0.001% * 0.1665% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 19.83 +/- 0.88 0.001% * 0.1284% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 20.35 +/- 0.46 0.001% * 0.1406% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 20.55 +/- 0.43 0.001% * 0.0853% (0.25 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 215.0: * O T HA ILE 89 - HB ILE 89 2.99 +/- 0.01 99.694% * 97.8394% (0.80 5.44 214.97) = 100.000% kept HB3 SER 82 - HB ILE 89 10.05 +/- 0.18 0.070% * 0.2471% (0.55 0.02 0.02) = 0.000% T HA ILE 89 - HB VAL 43 9.22 +/- 0.77 0.132% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.95 +/- 0.83 0.017% * 0.0758% (0.17 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 16.41 +/- 0.31 0.004% * 0.2880% (0.64 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.76 +/- 0.34 0.017% * 0.0629% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 13.63 +/- 0.37 0.011% * 0.0712% (0.16 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.61 +/- 0.37 0.012% * 0.0540% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 14.87 +/- 0.88 0.007% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 20.33 +/- 0.67 0.001% * 0.3471% (0.77 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.88 +/- 0.69 0.028% * 0.0121% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 21.90 +/- 0.77 0.001% * 0.3597% (0.80 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.61 +/- 0.62 0.002% * 0.0555% (0.12 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.93 +/- 1.71 0.001% * 0.0743% (0.17 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.92 +/- 1.59 0.000% * 0.3403% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 16.85 +/- 0.65 0.003% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 215.0: * O T QG2 ILE 89 - HB ILE 89 2.10 +/- 0.02 99.709% * 99.6370% (0.80 5.75 214.97) = 100.000% kept T QG2 ILE 89 - HB VAL 43 6.02 +/- 0.67 0.218% * 0.0757% (0.17 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 7.69 +/- 0.16 0.042% * 0.1824% (0.42 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 8.45 +/- 0.28 0.024% * 0.0398% (0.09 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.56 +/- 0.51 0.007% * 0.0117% (0.03 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 15.83 +/- 0.37 0.001% * 0.0535% (0.12 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.18, residual support = 215.0: * O T HG12 ILE 89 - HB ILE 89 2.71 +/- 0.14 99.474% * 98.4026% (0.80 5.18 214.97) = 100.000% kept T HG12 ILE 89 - HB VAL 43 7.37 +/- 0.68 0.271% * 0.0830% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 8.45 +/- 0.63 0.137% * 0.0372% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 11.46 +/- 0.88 0.019% * 0.1704% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 14.28 +/- 0.62 0.005% * 0.3767% (0.79 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 11.31 +/- 1.30 0.028% * 0.0404% (0.09 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.68 +/- 0.81 0.032% * 0.0311% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 12.86 +/- 0.87 0.010% * 0.0341% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.34 +/- 0.92 0.015% * 0.0207% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 18.50 +/- 1.40 0.001% * 0.1850% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.07 +/- 0.68 0.002% * 0.0823% (0.17 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 18.08 +/- 0.95 0.001% * 0.1426% (0.30 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 19.57 +/- 0.64 0.001% * 0.1562% (0.33 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 18.33 +/- 0.60 0.001% * 0.0948% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 19.85 +/- 0.52 0.001% * 0.1173% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 18.51 +/- 0.73 0.001% * 0.0256% (0.05 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 215.0: * O T HA ILE 89 - QG2 ILE 89 2.17 +/- 0.08 99.974% * 98.5095% (1.00 6.28 214.97) = 100.000% kept HB3 SER 82 - QG2 ILE 89 10.25 +/- 0.18 0.009% * 0.2155% (0.69 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 12.04 +/- 0.29 0.004% * 0.2512% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 9.89 +/- 0.23 0.011% * 0.0621% (0.20 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 16.88 +/- 0.48 0.000% * 0.3028% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 18.43 +/- 0.63 0.000% * 0.3137% (1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.21 +/- 0.46 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 21.31 +/- 1.27 0.000% * 0.2968% (0.95 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 215.0: * O T HB ILE 89 - QG2 ILE 89 2.10 +/- 0.02 99.706% * 99.4790% (0.80 5.75 214.97) = 100.000% kept T HB VAL 43 - QG2 ILE 89 6.02 +/- 0.67 0.218% * 0.0962% (0.22 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 8.12 +/- 0.20 0.030% * 0.1202% (0.28 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.86 +/- 0.65 0.044% * 0.0757% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 15.04 +/- 0.49 0.001% * 0.1622% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 14.82 +/- 0.42 0.001% * 0.0667% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 215.0: * O T HG12 ILE 89 - QG2 ILE 89 3.10 +/- 0.14 99.631% * 98.9416% (1.00 6.11 214.97) = 99.999% kept HG2 LYS+ 74 - QG2 ILE 89 8.78 +/- 0.67 0.235% * 0.1451% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 10.02 +/- 0.51 0.094% * 0.3207% (0.99 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.31 +/- 1.09 0.008% * 0.1575% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 14.92 +/- 0.76 0.009% * 0.1215% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 14.54 +/- 0.45 0.010% * 0.0999% (0.31 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 16.19 +/- 0.53 0.005% * 0.1330% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 15.04 +/- 0.42 0.008% * 0.0807% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 215.0: * O T HA ILE 89 - HG12 ILE 89 2.96 +/- 0.15 97.788% * 97.6079% (1.00 5.78 214.97) = 99.997% kept T HB THR 39 - HG3 LYS+ 99 6.27 +/- 1.12 1.794% * 0.1322% (0.39 0.02 0.02) = 0.002% HB3 SER 37 - HG3 LYS+ 99 7.92 +/- 0.93 0.335% * 0.1370% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - HG12 ILE 89 11.04 +/- 0.57 0.042% * 0.2320% (0.69 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 15.37 +/- 0.45 0.005% * 0.2704% (0.80 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 15.78 +/- 0.53 0.004% * 0.1097% (0.32 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 19.52 +/- 0.53 0.001% * 0.3259% (0.97 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 18.37 +/- 2.54 0.003% * 0.1296% (0.38 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 12.83 +/- 1.20 0.017% * 0.0211% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.42 +/- 0.26 0.005% * 0.0668% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 21.12 +/- 0.76 0.001% * 0.3377% (1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 20.35 +/- 0.46 0.001% * 0.1370% (0.41 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 17.61 +/- 0.52 0.002% * 0.0521% (0.15 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 26.25 +/- 1.72 0.000% * 0.3195% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 23.05 +/- 0.76 0.000% * 0.0941% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 28.76 +/- 0.80 0.000% * 0.0271% (0.08 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.637, support = 5.37, residual support = 204.8: * O T HB ILE 89 - HG12 ILE 89 2.71 +/- 0.14 29.545% * 76.4672% (0.80 5.18 214.97) = 76.484% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.53 +/- 0.22 48.900% * 7.4330% (0.06 6.44 171.55) = 12.305% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.93 +/- 0.25 21.456% * 15.4343% (0.15 5.50 171.55) = 11.211% kept T HB VAL 43 - HG12 ILE 89 7.37 +/- 0.68 0.080% * 0.0821% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.43 +/- 0.75 0.010% * 0.0646% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.14 +/- 0.29 0.004% * 0.1025% (0.28 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 12.86 +/- 0.87 0.003% * 0.0333% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.57 +/- 0.42 0.001% * 0.1384% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 16.33 +/- 0.30 0.001% * 0.0569% (0.15 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 19.57 +/- 0.64 0.000% * 0.1198% (0.32 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.51 +/- 0.63 0.000% * 0.0416% (0.11 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 24.40 +/- 0.67 0.000% * 0.0262% (0.07 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 214.9: * O T QG2 ILE 89 - HG12 ILE 89 3.10 +/- 0.14 61.334% * 99.5565% (1.00 6.11 214.97) = 99.987% kept QD1 LEU 104 - HG3 LYS+ 99 3.39 +/- 0.35 38.428% * 0.0204% (0.06 0.02 18.86) = 0.013% QG1 VAL 83 - HG12 ILE 89 8.07 +/- 0.45 0.225% * 0.1713% (0.53 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 16.19 +/- 0.53 0.003% * 0.1321% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.39 +/- 0.28 0.006% * 0.0502% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 15.58 +/- 0.70 0.004% * 0.0695% (0.21 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.7: * O T HB2 GLN 90 - HA GLN 90 2.40 +/- 0.12 99.969% * 97.7354% (0.78 3.96 89.75) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 9.93 +/- 1.83 0.030% * 0.5827% (0.93 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 21.47 +/- 1.27 0.000% * 0.5827% (0.93 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 20.76 +/- 1.32 0.000% * 0.3736% (0.59 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.50 +/- 0.80 0.000% * 0.6038% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 27.48 +/- 0.64 0.000% * 0.1219% (0.19 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 89.7: * O T HB3 GLN 90 - HA GLN 90 2.87 +/- 0.21 98.203% * 95.3083% (0.82 3.97 89.75) = 99.991% kept QB LYS+ 81 - HA GLN 90 6.17 +/- 1.08 1.491% * 0.5161% (0.88 0.02 0.02) = 0.008% HB2 MET 92 - HA GLN 90 7.80 +/- 0.17 0.268% * 0.2801% (0.48 0.02 0.02) = 0.001% QB LYS+ 106 - HA GLN 90 12.38 +/- 0.73 0.017% * 0.5312% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 13.69 +/- 0.83 0.011% * 0.5443% (0.93 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 17.46 +/- 0.61 0.002% * 0.3722% (0.63 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 17.71 +/- 1.27 0.002% * 0.3722% (0.63 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 17.21 +/- 0.61 0.002% * 0.3258% (0.55 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 18.14 +/- 1.20 0.002% * 0.3490% (0.59 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 20.90 +/- 1.11 0.001% * 0.4398% (0.75 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 21.31 +/- 1.01 0.001% * 0.1776% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 27.96 +/- 0.69 0.000% * 0.4806% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 29.26 +/- 0.95 0.000% * 0.3027% (0.52 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1048 (2.27, 4.46, 56.09 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 3.31, residual support = 89.7: * O T QG GLN 90 - HA GLN 90 2.86 +/- 0.35 99.853% * 96.3995% (0.88 3.31 89.75) = 100.000% kept HG3 MET 92 - HA GLN 90 9.04 +/- 0.67 0.129% * 0.1002% (0.15 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 12.80 +/- 1.20 0.013% * 0.6436% (0.97 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 17.71 +/- 1.15 0.002% * 0.6142% (0.93 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 20.57 +/- 0.65 0.001% * 0.3676% (0.55 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.02 +/- 1.62 0.000% * 0.6479% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 24.43 +/- 1.80 0.000% * 0.6365% (0.96 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 19.90 +/- 1.28 0.001% * 0.1446% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 32.79 +/- 1.75 0.000% * 0.4460% (0.67 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.7: * O T HA GLN 90 - HB2 GLN 90 2.40 +/- 0.12 99.961% * 97.4346% (0.78 3.96 89.75) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 9.93 +/- 1.83 0.030% * 0.3558% (0.57 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 13.89 +/- 0.80 0.003% * 0.4631% (0.74 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.15 +/- 0.37 0.001% * 0.1767% (0.28 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.30 +/- 0.58 0.001% * 0.3351% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 17.50 +/- 0.37 0.001% * 0.2442% (0.39 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.81 +/- 0.81 0.000% * 0.4972% (0.79 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.04 +/- 1.41 0.002% * 0.0774% (0.12 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.08 +/- 0.63 0.000% * 0.3598% (0.57 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.30 +/- 0.47 0.000% * 0.0560% (0.09 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.7: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.827% * 91.9184% (0.67 3.99 89.75) = 99.999% kept QB LYS+ 81 - HB2 GLN 90 5.97 +/- 1.69 0.120% * 0.4944% (0.72 0.02 0.02) = 0.001% QB LYS+ 81 - HB3 GLU- 79 6.46 +/- 0.30 0.041% * 0.3578% (0.52 0.02 1.47) = 0.000% HB2 MET 92 - HB2 GLN 90 8.62 +/- 0.54 0.008% * 0.2684% (0.39 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 12.13 +/- 1.89 0.001% * 0.3333% (0.48 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 13.16 +/- 1.17 0.001% * 0.5089% (0.74 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.85 +/- 0.51 0.001% * 0.2581% (0.37 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.30 +/- 0.67 0.000% * 0.5215% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 15.28 +/- 1.14 0.000% * 0.1942% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.31 +/- 0.46 0.000% * 0.3049% (0.44 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 17.44 +/- 0.67 0.000% * 0.3683% (0.53 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 17.97 +/- 0.58 0.000% * 0.3774% (0.55 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 18.03 +/- 1.00 0.000% * 0.3121% (0.45 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 18.86 +/- 0.93 0.000% * 0.3567% (0.52 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 19.44 +/- 1.21 0.000% * 0.3567% (0.52 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 19.55 +/- 1.06 0.000% * 0.3344% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 20.26 +/- 0.78 0.000% * 0.2420% (0.35 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 22.38 +/- 1.02 0.000% * 0.4213% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 21.01 +/- 0.48 0.000% * 0.2581% (0.37 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 20.94 +/- 0.62 0.000% * 0.2259% (0.33 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 23.22 +/- 0.72 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.21 +/- 0.37 0.000% * 0.3333% (0.48 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 22.57 +/- 0.53 0.000% * 0.1231% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 29.45 +/- 0.53 0.000% * 0.4605% (0.67 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 27.25 +/- 0.35 0.000% * 0.2099% (0.30 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.30 +/- 0.65 0.000% * 0.2901% (0.42 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.7: * O T QG GLN 90 - HB2 GLN 90 2.30 +/- 0.10 99.933% * 94.0980% (0.72 3.63 89.75) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 10.11 +/- 2.51 0.035% * 0.3753% (0.52 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.49 +/- 0.40 0.004% * 0.4148% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.91 +/- 0.70 0.018% * 0.0892% (0.12 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 14.98 +/- 0.88 0.001% * 0.5731% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.32 +/- 0.37 0.001% * 0.3958% (0.55 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 12.87 +/- 0.40 0.003% * 0.0932% (0.13 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 18.76 +/- 1.14 0.000% * 0.4175% (0.58 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 18.70 +/- 1.24 0.000% * 0.4102% (0.57 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 19.84 +/- 0.84 0.000% * 0.5470% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 15.60 +/- 1.92 0.002% * 0.0646% (0.09 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 22.24 +/- 0.83 0.000% * 0.3274% (0.45 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 24.84 +/- 1.41 0.000% * 0.5769% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 26.24 +/- 1.64 0.000% * 0.5668% (0.78 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 21.42 +/- 1.38 0.000% * 0.1287% (0.18 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 23.85 +/- 0.48 0.000% * 0.2369% (0.33 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 27.26 +/- 2.66 0.000% * 0.2874% (0.40 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 34.61 +/- 1.81 0.000% * 0.3972% (0.55 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 89.7: * O T HA GLN 90 - HB3 GLN 90 2.87 +/- 0.21 99.976% * 98.7024% (0.82 3.97 89.75) = 100.000% kept HA ALA 110 - HB3 GLN 90 13.24 +/- 1.01 0.012% * 0.4688% (0.77 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 14.30 +/- 1.24 0.008% * 0.0784% (0.13 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.39 +/- 1.00 0.001% * 0.5033% (0.83 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 17.34 +/- 0.77 0.002% * 0.2472% (0.41 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.7: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 97.7514% (0.67 3.99 89.75) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 12.13 +/- 1.89 0.001% * 0.5785% (0.79 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 23.54 +/- 1.48 0.000% * 0.5785% (0.79 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 22.71 +/- 1.62 0.000% * 0.3710% (0.51 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 25.96 +/- 1.02 0.000% * 0.5995% (0.82 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 28.89 +/- 0.82 0.000% * 0.1210% (0.17 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.7: * O T QG GLN 90 - HB3 GLN 90 2.48 +/- 0.11 99.949% * 96.7057% (0.75 3.63 89.75) = 100.000% kept HG3 MET 92 - HB3 GLN 90 9.38 +/- 0.92 0.047% * 0.0917% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 14.97 +/- 0.76 0.002% * 0.5888% (0.83 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 19.92 +/- 0.80 0.000% * 0.5620% (0.79 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 21.72 +/- 0.92 0.000% * 0.3364% (0.47 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.02 +/- 1.41 0.000% * 0.5928% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 26.56 +/- 1.59 0.000% * 0.5823% (0.82 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 21.96 +/- 1.51 0.000% * 0.1323% (0.19 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 34.86 +/- 1.78 0.000% * 0.4081% (0.57 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.31, residual support = 89.7: * O T HA GLN 90 - QG GLN 90 2.86 +/- 0.35 99.866% * 98.4496% (0.88 3.31 89.75) = 100.000% kept HA ALA 110 - QG GLN 90 11.63 +/- 1.22 0.052% * 0.5601% (0.83 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 11.98 +/- 1.73 0.072% * 0.0936% (0.14 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 14.17 +/- 0.64 0.008% * 0.2953% (0.44 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.38 +/- 0.90 0.003% * 0.6013% (0.89 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.15, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.7: * O T HB2 GLN 90 - QG GLN 90 2.30 +/- 0.10 99.964% * 97.5321% (0.72 3.63 89.75) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 10.11 +/- 2.51 0.035% * 0.6350% (0.85 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 19.68 +/- 1.81 0.000% * 0.6350% (0.85 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 18.99 +/- 1.98 0.000% * 0.4071% (0.54 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 21.80 +/- 1.13 0.000% * 0.6580% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 24.24 +/- 0.95 0.000% * 0.1328% (0.18 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.7: * O T HB3 GLN 90 - QG GLN 90 2.48 +/- 0.11 96.549% * 94.8964% (0.75 3.63 89.75) = 99.980% kept QB LYS+ 81 - QG GLN 90 5.79 +/- 2.07 3.156% * 0.5614% (0.80 0.02 0.02) = 0.019% T HB2 MET 92 - QG GLN 90 7.58 +/- 1.33 0.249% * 0.3047% (0.44 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 10.29 +/- 1.24 0.033% * 0.5778% (0.83 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 13.13 +/- 0.80 0.005% * 0.5921% (0.85 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 14.42 +/- 0.89 0.003% * 0.3544% (0.51 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 15.23 +/- 1.03 0.002% * 0.4049% (0.58 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 16.26 +/- 1.62 0.002% * 0.4049% (0.58 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 17.67 +/- 0.42 0.001% * 0.3797% (0.54 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 18.93 +/- 1.38 0.001% * 0.4784% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 20.03 +/- 0.60 0.000% * 0.1932% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 24.73 +/- 0.82 0.000% * 0.5228% (0.75 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 26.63 +/- 0.83 0.000% * 0.3293% (0.47 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.26, residual support = 12.3: * O T QB ALA 91 - HA ALA 91 2.14 +/- 0.02 99.981% * 94.9296% (1.00 2.26 12.31) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.20 +/- 0.38 0.016% * 0.6109% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 13.89 +/- 0.74 0.001% * 0.5103% (0.61 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.31 +/- 0.92 0.001% * 0.1873% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.51 +/- 0.37 0.000% * 0.4426% (0.53 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.09 +/- 0.43 0.000% * 0.8413% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.65 +/- 0.87 0.000% * 0.7027% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 23.98 +/- 1.41 0.000% * 0.4763% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 25.51 +/- 0.62 0.000% * 0.5443% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 30.81 +/- 0.95 0.000% * 0.7545% (0.90 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.26, residual support = 12.3: * O T HA ALA 91 - QB ALA 91 2.14 +/- 0.02 99.726% * 96.2840% (1.00 2.26 12.31) = 100.000% kept HA TRP 27 - QG2 THR 23 6.65 +/- 0.97 0.163% * 0.0828% (0.10 0.02 1.77) = 0.000% HA ALA 110 - QB ALA 91 8.46 +/- 1.39 0.077% * 0.1689% (0.20 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 91 10.50 +/- 1.53 0.012% * 0.8235% (0.97 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 91 9.55 +/- 0.82 0.015% * 0.2634% (0.31 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.34 +/- 0.74 0.005% * 0.3720% (0.44 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.52 +/- 0.25 0.000% * 0.7877% (0.92 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.37 +/- 0.16 0.000% * 0.3889% (0.46 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.31 +/- 0.92 0.001% * 0.0897% (0.11 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.09 +/- 0.43 0.000% * 0.4030% (0.47 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.78 +/- 0.40 0.000% * 0.0797% (0.09 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 20.82 +/- 0.48 0.000% * 0.0866% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.28 +/- 0.43 0.000% * 0.1244% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.50 +/- 0.65 0.000% * 0.0277% (0.03 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 19.87 +/- 0.44 0.000% * 0.0178% (0.02 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 127.7: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 5.31 127.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.69, support = 5.06, residual support = 118.8: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 35.374% * 94.3264% (0.73 5.40 127.74) = 92.776% kept HG3 PRO 52 - HD2 PRO 93 3.66 +/- 0.45 64.199% * 4.0449% (0.22 0.75 4.48) = 7.220% kept HB VAL 108 - HD2 PRO 93 9.31 +/- 0.31 0.248% * 0.2798% (0.58 0.02 0.02) = 0.002% HB2 ARG+ 54 - HD2 PRO 93 10.32 +/- 0.49 0.125% * 0.3031% (0.63 0.02 0.02) = 0.001% HG2 PRO 58 - HD2 PRO 93 12.35 +/- 0.52 0.042% * 0.1079% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 16.15 +/- 0.58 0.008% * 0.1979% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.77 +/- 0.48 0.001% * 0.1979% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.58 +/- 0.63 0.001% * 0.0972% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.41 +/- 0.50 0.000% * 0.1701% (0.35 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 28.68 +/- 0.86 0.000% * 0.1312% (0.27 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 36.47 +/- 2.76 0.000% * 0.1437% (0.30 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 127.7: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 96.268% * 97.2556% (0.73 4.00 127.74) = 99.994% kept HB3 PRO 52 - HD2 PRO 93 4.06 +/- 0.42 3.730% * 0.1501% (0.22 0.02 4.48) = 0.006% QB LYS+ 66 - HD2 PRO 93 18.40 +/- 0.48 0.000% * 0.4361% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 PRO 93 18.22 +/- 0.33 0.000% * 0.4062% (0.61 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.99 +/- 0.56 0.000% * 0.2753% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.43 +/- 0.50 0.000% * 0.3531% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.37 +/- 0.42 0.000% * 0.4489% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 21.71 +/- 0.42 0.000% * 0.3894% (0.58 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.66 +/- 0.76 0.000% * 0.1501% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.31 +/- 0.39 0.000% * 0.1352% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 127.7: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.931% * 97.7197% (0.65 4.00 127.74) = 100.000% kept QB PHE 55 - HD2 PRO 93 6.29 +/- 0.50 0.053% * 0.4362% (0.58 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 93 7.94 +/- 0.72 0.014% * 0.5400% (0.72 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 12.12 +/- 0.64 0.001% * 0.5448% (0.73 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 11.44 +/- 0.52 0.001% * 0.2866% (0.38 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 24.05 +/- 0.63 0.000% * 0.4726% (0.63 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 127.7: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.997% * 99.9331% (0.90 5.31 127.74) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.57 +/- 0.34 0.003% * 0.0669% (0.16 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.497, support = 3.42, residual support = 48.3: HG3 PRO 52 - HD3 PRO 93 2.15 +/- 0.36 93.139% * 11.5007% (0.28 2.32 4.48) = 64.411% kept * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 6.829% * 86.6619% (0.90 5.40 127.74) = 35.588% kept T HB2 ARG+ 54 - HD3 PRO 93 9.80 +/- 0.38 0.014% * 0.2785% (0.78 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 93 10.94 +/- 0.31 0.008% * 0.2571% (0.72 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.48 +/- 0.33 0.003% * 0.0991% (0.28 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 17.18 +/- 0.43 0.000% * 0.1818% (0.51 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 13.88 +/- 0.53 0.002% * 0.0324% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 14.92 +/- 0.83 0.001% * 0.0214% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 21.55 +/- 0.50 0.000% * 0.1818% (0.51 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 16.31 +/- 0.53 0.001% * 0.0324% (0.09 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 18.26 +/- 3.14 0.001% * 0.0235% (0.07 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 18.89 +/- 1.02 0.000% * 0.0278% (0.08 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 16.68 +/- 0.59 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 22.20 +/- 0.64 0.000% * 0.0893% (0.25 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 21.05 +/- 0.55 0.000% * 0.0571% (0.16 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.48 +/- 0.80 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.00 +/- 0.51 0.000% * 0.1563% (0.44 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 28.19 +/- 0.85 0.000% * 0.1205% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 24.28 +/- 0.47 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 24.89 +/- 0.57 0.000% * 0.0496% (0.14 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 36.10 +/- 2.85 0.000% * 0.1320% (0.37 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 24.70 +/- 0.54 0.000% * 0.0176% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.896, support = 4.0, residual support = 127.7: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 73.777% * 96.6997% (0.90 4.00 127.74) = 99.952% kept T HB3 PRO 52 - HD3 PRO 93 3.65 +/- 0.21 19.975% * 0.1492% (0.28 0.02 4.48) = 0.042% QB LYS+ 66 - HD3 PRO 68 4.61 +/- 0.39 5.167% * 0.0772% (0.14 0.02 0.02) = 0.006% QB LYS+ 65 - HD3 PRO 68 6.13 +/- 0.67 1.004% * 0.0719% (0.13 0.02 0.02) = 0.001% HB2 LEU 71 - HD3 PRO 68 11.76 +/- 0.42 0.018% * 0.0689% (0.13 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.74 +/- 0.71 0.032% * 0.0239% (0.04 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 18.25 +/- 0.29 0.001% * 0.4039% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.81 +/- 0.40 0.001% * 0.4336% (0.80 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 12.31 +/- 0.94 0.015% * 0.0266% (0.05 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 14.63 +/- 0.80 0.005% * 0.0625% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.80 +/- 0.53 0.001% * 0.2737% (0.51 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 19.76 +/- 0.41 0.001% * 0.3511% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 22.20 +/- 0.37 0.000% * 0.4463% (0.83 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 21.77 +/- 0.44 0.000% * 0.3872% (0.72 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.32 +/- 1.04 0.001% * 0.0794% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 21.84 +/- 0.35 0.000% * 0.1344% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 22.61 +/- 0.63 0.000% * 0.1492% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 19.70 +/- 1.13 0.001% * 0.0487% (0.09 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 22.22 +/- 0.88 0.000% * 0.0860% (0.16 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 25.83 +/- 0.61 0.000% * 0.0266% (0.05 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 127.7: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.995% * 98.6141% (0.65 4.00 127.74) = 100.000% kept HA THR 77 - HD3 PRO 93 9.09 +/- 0.34 0.005% * 0.6090% (0.80 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 19.18 +/- 0.48 0.000% * 0.4931% (0.65 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.70 +/- 0.54 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 24.05 +/- 0.63 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.46 +/- 0.30 0.000% * 0.1084% (0.14 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 127.7: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.113% * 98.3650% (1.00 5.98 127.74) = 99.999% kept HG3 PRO 52 - HA PRO 93 5.11 +/- 0.23 0.862% * 0.1016% (0.31 0.02 4.48) = 0.001% HB VAL 108 - HA PRO 93 10.24 +/- 0.29 0.013% * 0.2635% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 12.05 +/- 0.42 0.005% * 0.2854% (0.87 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 12.25 +/- 0.45 0.005% * 0.1016% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.82 +/- 0.38 0.001% * 0.1863% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.95 +/- 0.50 0.000% * 0.1863% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.71 +/- 0.64 0.000% * 0.0915% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.37 +/- 0.51 0.000% * 0.1602% (0.49 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 25.11 +/- 0.81 0.000% * 0.1235% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 33.11 +/- 2.85 0.000% * 0.1353% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.7: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 96.840% * 97.9201% (1.00 5.31 127.74) = 99.996% kept HB3 PRO 52 - HA PRO 93 7.10 +/- 0.27 3.041% * 0.1138% (0.31 0.02 4.48) = 0.004% QB LYS+ 65 - HA PRO 93 16.35 +/- 0.45 0.020% * 0.3078% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.05 +/- 0.43 0.023% * 0.2676% (0.73 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.70 +/- 0.43 0.018% * 0.3305% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.52 +/- 0.52 0.028% * 0.2087% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 18.13 +/- 0.43 0.011% * 0.2951% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.30 +/- 0.34 0.007% * 0.3402% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.13 +/- 0.32 0.008% * 0.1025% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 21.03 +/- 0.59 0.004% * 0.1138% (0.31 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 127.7: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 97.434% * 99.1658% (0.73 5.31 127.74) = 99.988% kept HA THR 77 - HA PRO 93 7.38 +/- 0.46 2.542% * 0.4610% (0.90 0.02 0.02) = 0.012% HB2 TRP 27 - HA PRO 93 15.96 +/- 0.50 0.024% * 0.3732% (0.73 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 127.7: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 96.910% * 98.2738% (0.90 5.31 127.74) = 99.988% kept HB3 CYS 53 - HA PRO 93 7.57 +/- 0.65 1.808% * 0.4088% (0.99 0.02 0.02) = 0.008% QB PHE 55 - HA PRO 93 8.17 +/- 0.51 1.056% * 0.3302% (0.80 0.02 0.02) = 0.004% HB2 PHE 59 - HA PRO 93 10.89 +/- 0.41 0.178% * 0.2170% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 13.72 +/- 0.58 0.045% * 0.4124% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.57 +/- 0.34 0.003% * 0.3578% (0.87 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 127.7: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 97.489% * 97.7682% (1.00 5.40 127.74) = 99.998% kept T HB3 PRO 52 - HB2 PRO 93 6.03 +/- 0.46 1.558% * 0.1118% (0.31 0.02 4.48) = 0.002% HB2 LEU 71 - HG3 GLN 30 6.96 +/- 0.77 0.741% * 0.0226% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 9.19 +/- 1.11 0.152% * 0.0205% (0.06 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 15.33 +/- 0.28 0.005% * 0.3026% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 16.03 +/- 0.37 0.004% * 0.3249% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.14 +/- 0.53 0.003% * 0.2630% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.16 +/- 0.59 0.003% * 0.2051% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 18.69 +/- 0.65 0.002% * 0.2900% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.61 +/- 0.34 0.001% * 0.3344% (0.92 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.12 +/- 1.44 0.027% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 18.47 +/- 0.47 0.002% * 0.1007% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 20.31 +/- 0.57 0.001% * 0.1118% (0.31 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 16.55 +/- 1.11 0.003% * 0.0261% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.61 +/- 0.79 0.003% * 0.0236% (0.07 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 15.71 +/- 0.60 0.004% * 0.0160% (0.04 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.41 +/- 0.60 0.002% * 0.0253% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.97 +/- 0.76 0.001% * 0.0282% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.26 +/- 0.60 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 26.23 +/- 1.03 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 127.7: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 95.362% * 99.0869% (0.73 5.40 127.74) = 99.995% kept HA THR 77 - HB2 PRO 93 8.95 +/- 0.59 0.865% * 0.4534% (0.90 0.02 0.02) = 0.004% HB2 TRP 27 - HG3 GLN 30 7.44 +/- 0.81 3.734% * 0.0286% (0.06 0.02 0.02) = 0.001% HB2 TRP 27 - HB2 PRO 93 17.31 +/- 0.71 0.016% * 0.3671% (0.73 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.73 +/- 0.78 0.020% * 0.0353% (0.07 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.58 +/- 0.63 0.003% * 0.0286% (0.06 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.896, support = 5.4, residual support = 127.7: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 89.612% * 98.1425% (0.90 5.40 127.74) = 99.956% kept HB3 CYS 53 - HB2 PRO 93 5.63 +/- 0.63 7.304% * 0.4019% (0.99 0.02 0.02) = 0.033% QB PHE 55 - HB2 PRO 93 6.62 +/- 0.66 2.772% * 0.3247% (0.80 0.02 0.02) = 0.010% HB2 PHE 59 - HB2 PRO 93 9.64 +/- 0.35 0.224% * 0.2133% (0.53 0.02 0.02) = 0.001% T HD2 ARG+ 54 - HB2 PRO 93 11.65 +/- 0.58 0.073% * 0.4054% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 21.05 +/- 0.55 0.002% * 0.3517% (0.87 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.48 +/- 0.80 0.006% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 21.41 +/- 0.78 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 22.20 +/- 0.64 0.001% * 0.0283% (0.07 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 23.00 +/- 0.53 0.001% * 0.0253% (0.06 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 21.52 +/- 0.60 0.002% * 0.0166% (0.04 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 28.52 +/- 1.00 0.000% * 0.0316% (0.08 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.31, residual support = 127.7: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 5.31 127.74) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 127.7: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 81.962% * 98.1923% (1.00 5.40 127.74) = 99.974% kept T HG3 PRO 52 - HG2 PRO 93 3.97 +/- 0.56 17.814% * 0.1123% (0.31 0.02 4.48) = 0.025% HB2 ARG+ 54 - HG2 PRO 93 9.10 +/- 0.40 0.100% * 0.3156% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 9.87 +/- 0.49 0.064% * 0.2913% (0.80 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 10.15 +/- 0.60 0.052% * 0.1123% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.37 +/- 0.52 0.006% * 0.2060% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 21.13 +/- 0.64 0.001% * 0.2060% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.97 +/- 0.76 0.000% * 0.1011% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.93 +/- 0.48 0.000% * 0.1771% (0.49 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 27.38 +/- 1.12 0.000% * 0.1365% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 34.98 +/- 2.57 0.000% * 0.1496% (0.41 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 127.7: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.991% * 98.8948% (0.73 4.00 127.74) = 100.000% kept HA THR 77 - HG2 PRO 93 10.90 +/- 0.29 0.009% * 0.6107% (0.90 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.74 +/- 0.52 0.000% * 0.4945% (0.73 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 127.7: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 94.705% * 97.7197% (0.90 4.00 127.74) = 99.974% kept QB PHE 55 - HG2 PRO 93 4.94 +/- 0.37 4.443% * 0.4362% (0.80 0.02 0.02) = 0.021% HB3 CYS 53 - HG2 PRO 93 6.83 +/- 0.80 0.723% * 0.5400% (0.99 0.02 0.02) = 0.004% HB2 PHE 59 - HG2 PRO 93 9.33 +/- 0.56 0.093% * 0.2866% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 10.95 +/- 0.53 0.035% * 0.5448% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 22.22 +/- 0.88 0.000% * 0.4726% (0.87 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.03 +/- 0.02 99.863% * 94.0553% (0.84 2.43 25.27) = 99.999% kept QB SER 117 - HA THR 94 11.19 +/- 0.29 0.040% * 0.3808% (0.41 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 13.21 +/- 0.54 0.015% * 0.7737% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.73 +/- 0.47 0.052% * 0.1833% (0.20 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.94 +/- 0.29 0.011% * 0.8550% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 14.26 +/- 0.24 0.009% * 0.6363% (0.69 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.98 +/- 0.21 0.003% * 0.9263% (1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.57 +/- 0.37 0.004% * 0.7079% (0.76 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.56 +/- 0.31 0.002% * 0.7079% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.32 +/- 0.45 0.001% * 0.7737% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.55 +/- 0.14 99.962% * 98.1174% (1.00 2.95 25.27) = 100.000% kept HB3 LYS+ 112 - HA THR 94 11.46 +/- 0.37 0.013% * 0.6630% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.01 +/- 0.51 0.010% * 0.5320% (0.80 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.27 +/- 0.41 0.014% * 0.2051% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 17.80 +/- 0.64 0.001% * 0.4825% (0.73 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.03 +/- 0.02 99.912% * 99.7953% (0.84 2.43 25.27) = 100.000% kept HA LYS+ 74 - HB THR 94 9.87 +/- 0.38 0.088% * 0.2047% (0.21 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.15 +/- 0.01 99.990% * 97.7202% (0.84 2.43 25.27) = 100.000% kept HG13 ILE 103 - HB THR 94 10.63 +/- 0.38 0.007% * 0.2484% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 14.38 +/- 0.41 0.001% * 0.8029% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 14.89 +/- 0.46 0.001% * 0.6443% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.71 +/- 0.84 0.000% * 0.5843% (0.61 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.55 +/- 0.14 99.945% * 99.8314% (1.00 2.95 25.27) = 100.000% kept HA LYS+ 74 - QG2 THR 94 9.03 +/- 0.24 0.055% * 0.1686% (0.25 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.15 +/- 0.01 99.960% * 94.0494% (0.84 2.43 25.27) = 100.000% kept QB SER 85 - QG2 THR 94 9.29 +/- 0.47 0.017% * 0.7744% (0.84 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 9.98 +/- 0.35 0.010% * 0.3812% (0.41 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.42 +/- 0.27 0.003% * 0.8559% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.89 +/- 0.34 0.006% * 0.1835% (0.20 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.11 +/- 0.35 0.001% * 0.7086% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.98 +/- 0.14 0.001% * 0.6369% (0.69 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 15.14 +/- 0.25 0.001% * 0.9272% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.61 +/- 0.23 0.000% * 0.7086% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.43 +/- 0.42 0.000% * 0.7744% (0.84 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 3.44 73.49) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1101 (2.54, 5.96, 55.53 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 73.5: * O T HB3 PHE 95 - HA PHE 95 2.51 +/- 0.04 99.994% * 99.3383% (1.00 4.00 73.49) = 100.000% kept HG2 GLN 116 - HA PHE 95 12.75 +/- 0.50 0.006% * 0.4923% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 21.34 +/- 0.58 0.000% * 0.1694% (0.34 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA PHE 95 - HB2 PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 3.44 73.49) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.997% * 99.2020% (1.00 3.31 73.49) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.22 +/- 0.44 0.003% * 0.5937% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 24.20 +/- 0.62 0.000% * 0.2043% (0.34 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1105 (5.96, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.0, residual support = 73.5: * O T HA PHE 95 - HB3 PHE 95 2.51 +/- 0.04 100.000% *100.0000% (1.00 4.00 73.49) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 3.31 73.49) = 100.000% kept Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.06 +/- 0.01 98.058% * 98.5022% (0.98 5.00 115.51) = 99.997% kept HB2 ASP- 105 - HA MET 96 5.99 +/- 0.36 1.904% * 0.1620% (0.40 0.02 0.02) = 0.003% HB VAL 70 - HA MET 96 12.53 +/- 0.27 0.021% * 0.3011% (0.75 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.14 +/- 0.49 0.007% * 0.2861% (0.71 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 15.58 +/- 0.32 0.006% * 0.2549% (0.63 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.66 +/- 0.48 0.004% * 0.2706% (0.67 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.68 +/- 0.51 0.001% * 0.2231% (0.55 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HA MET 96 2.62 +/- 0.06 99.984% * 98.9690% (0.98 5.00 115.51) = 100.000% kept HB2 LEU 40 - HA MET 96 11.39 +/- 0.28 0.015% * 0.3170% (0.78 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.54 +/- 1.13 0.000% * 0.3434% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.69 +/- 0.29 0.001% * 0.0987% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 30.53 +/- 2.28 0.000% * 0.2719% (0.67 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HA MET 96 3.05 +/- 0.54 99.989% * 99.8313% (0.98 4.44 115.51) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.77 +/- 0.27 0.011% * 0.1687% (0.37 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HA MET 96 2.83 +/- 0.62 99.663% * 98.8561% (0.59 4.44 115.51) = 99.999% kept HB3 TRP 87 - HA MET 96 8.16 +/- 0.30 0.319% * 0.1634% (0.22 0.02 0.02) = 0.001% HB3 ASP- 62 - HA MET 96 14.98 +/- 0.49 0.009% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 15.70 +/- 0.44 0.007% * 0.2041% (0.27 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.19 +/- 0.77 0.001% * 0.6130% (0.82 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB2 MET 96 3.06 +/- 0.01 99.794% * 99.9092% (0.98 5.00 115.51) = 100.000% kept HA PHE 72 - HB2 MET 96 8.60 +/- 0.28 0.206% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.999% * 98.9690% (1.00 5.00 115.51) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.39 +/- 0.32 0.001% * 0.3170% (0.80 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.75 +/- 1.19 0.000% * 0.3434% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 20.19 +/- 0.41 0.000% * 0.0987% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 29.11 +/- 2.32 0.000% * 0.2719% (0.69 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB2 MET 96 2.59 +/- 0.32 99.997% * 99.8313% (1.00 4.44 115.51) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.30 +/- 0.31 0.003% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB2 MET 96 2.65 +/- 0.26 99.360% * 98.8561% (0.61 4.44 115.51) = 99.999% kept HB3 TRP 87 - HB2 MET 96 6.32 +/- 0.25 0.636% * 0.1634% (0.22 0.02 0.02) = 0.001% HG2 GLU- 36 - HB2 MET 96 18.39 +/- 0.88 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.93 +/- 0.55 0.002% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.06 +/- 0.39 0.001% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.62 +/- 0.06 99.967% * 99.9092% (0.98 5.00 115.51) = 100.000% kept HA PHE 72 - HB3 MET 96 10.01 +/- 0.25 0.033% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.991% * 98.5022% (1.00 5.00 115.51) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.59 +/- 0.37 0.008% * 0.1620% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.65 +/- 0.27 0.000% * 0.3011% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.49 +/- 0.31 0.000% * 0.2549% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.97 +/- 0.62 0.000% * 0.2861% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.59 +/- 0.71 0.000% * 0.2706% (0.69 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.61 +/- 0.56 0.000% * 0.2231% (0.57 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB3 MET 96 2.80 +/- 0.20 99.994% * 99.8313% (1.00 4.44 115.51) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 14.20 +/- 0.19 0.006% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1122 (2.47, 1.93, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB3 MET 96 2.87 +/- 0.16 98.335% * 98.8561% (0.61 4.44 115.51) = 99.997% kept HB3 TRP 87 - HB3 MET 96 5.73 +/- 0.28 1.659% * 0.1634% (0.22 0.02 0.02) = 0.003% HG2 GLU- 36 - HB3 MET 96 20.04 +/- 0.84 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 16.19 +/- 0.43 0.003% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.33 +/- 0.42 0.002% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG2 MET 96 3.05 +/- 0.54 99.887% * 99.7361% (0.98 4.44 115.51) = 100.000% kept HA PHE 72 - HG2 MET 96 10.47 +/- 0.43 0.098% * 0.1020% (0.22 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 14.77 +/- 0.27 0.011% * 0.1319% (0.29 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 18.22 +/- 0.31 0.003% * 0.0300% (0.07 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1124 (2.21, 2.61, 32.67 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG2 MET 96 2.59 +/- 0.32 99.736% * 97.7069% (1.00 4.44 115.51) = 99.999% kept HB2 ASP- 105 - HG2 MET 96 7.98 +/- 0.80 0.235% * 0.1809% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 13.46 +/- 0.53 0.006% * 0.3362% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.88 +/- 0.68 0.005% * 0.3195% (0.73 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 15.65 +/- 0.52 0.002% * 0.2846% (0.65 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 13.05 +/- 0.34 0.008% * 0.0836% (0.19 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.40 +/- 0.71 0.001% * 0.3022% (0.69 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.30 +/- 0.31 0.003% * 0.1292% (0.29 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 18.92 +/- 1.11 0.001% * 0.2491% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.63 +/- 0.39 0.001% * 0.0531% (0.12 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 19.45 +/- 0.54 0.001% * 0.0888% (0.20 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 21.65 +/- 0.32 0.000% * 0.0988% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 26.07 +/- 0.47 0.000% * 0.0732% (0.17 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 29.13 +/- 0.70 0.000% * 0.0938% (0.21 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG2 MET 96 2.80 +/- 0.20 98.826% * 98.3772% (1.00 4.44 115.51) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.00 +/- 0.42 1.144% * 0.0324% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.69 +/- 0.61 0.022% * 0.3547% (0.80 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 14.20 +/- 0.19 0.006% * 0.1301% (0.29 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.48 +/- 1.32 0.000% * 0.3843% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.90 +/- 0.48 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 23.39 +/- 0.53 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 30.57 +/- 2.28 0.000% * 0.3043% (0.69 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 28.38 +/- 1.17 0.000% * 0.1129% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 36.61 +/- 2.70 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.954% * 98.2230% (0.61 4.00 115.51) = 100.000% kept HB3 TRP 87 - HG2 MET 96 6.54 +/- 0.66 0.045% * 0.1803% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.52 +/- 0.89 0.000% * 0.6763% (0.84 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 13.60 +/- 0.64 0.000% * 0.0661% (0.08 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 16.73 +/- 0.38 0.000% * 0.1443% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 17.49 +/- 0.75 0.000% * 0.1803% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 18.65 +/- 0.86 0.000% * 0.2251% (0.28 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 15.52 +/- 0.46 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 15.80 +/- 0.36 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.33 +/- 1.36 0.000% * 0.1987% (0.25 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG3 MET 96 2.83 +/- 0.62 99.913% * 99.8978% (0.59 4.44 115.51) = 100.000% kept HA PHE 72 - HG3 MET 96 10.37 +/- 0.39 0.087% * 0.1022% (0.14 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG3 MET 96 2.65 +/- 0.26 99.681% * 98.3170% (0.61 4.44 115.51) = 99.999% kept HB2 ASP- 105 - HG3 MET 96 7.68 +/- 0.93 0.301% * 0.1820% (0.25 0.02 0.02) = 0.001% HB VAL 70 - HG3 MET 96 13.27 +/- 0.42 0.007% * 0.3383% (0.46 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.82 +/- 0.57 0.006% * 0.3215% (0.44 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 15.78 +/- 0.58 0.002% * 0.2864% (0.39 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.34 +/- 0.68 0.002% * 0.3041% (0.42 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 19.14 +/- 0.80 0.001% * 0.2506% (0.34 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.93, 2.47, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG3 MET 96 2.87 +/- 0.16 99.972% * 98.8408% (0.61 4.44 115.51) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.50 +/- 0.53 0.027% * 0.3564% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.44 +/- 1.32 0.000% * 0.3861% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.83 +/- 0.29 0.001% * 0.1110% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 30.48 +/- 2.42 0.000% * 0.3057% (0.42 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.8127% (0.61 4.00 115.51) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 16.73 +/- 0.38 0.000% * 0.1873% (0.23 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.5: * O T HB2 PHE 97 - HA PHE 97 3.06 +/- 0.01 98.968% * 98.0625% (1.00 2.89 62.54) = 99.996% kept QE LYS+ 106 - HA PHE 97 8.23 +/- 0.92 0.348% * 0.4921% (0.73 0.02 11.91) = 0.002% QE LYS+ 99 - HA PHE 97 7.30 +/- 0.47 0.586% * 0.2786% (0.41 0.02 0.02) = 0.002% HB3 PHE 60 - HA PHE 97 10.33 +/- 0.51 0.071% * 0.3565% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 12.78 +/- 0.69 0.020% * 0.6762% (1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 14.82 +/- 0.34 0.008% * 0.1341% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.5: * O T HB3 PHE 97 - HA PHE 97 2.66 +/- 0.04 99.980% * 98.4072% (0.95 3.44 62.54) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.52 +/- 0.53 0.016% * 0.4392% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 16.25 +/- 0.13 0.002% * 0.5052% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 17.88 +/- 0.21 0.001% * 0.5424% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 17.56 +/- 0.41 0.001% * 0.1059% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.89, residual support = 62.5: * O T HA PHE 97 - HB2 PHE 97 3.06 +/- 0.01 100.000% *100.0000% (1.00 2.89 62.54) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.99, 2.99, 40.60 ppm): 1 diagonal assignment: * HB2 PHE 97 - HB2 PHE 97 (1.00) kept Peak 1138 (2.36, 2.99, 40.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.5: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.999% * 98.3470% (0.95 3.31 62.54) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 12.13 +/- 0.83 0.001% * 0.4558% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 14.51 +/- 0.16 0.000% * 0.5243% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 18.42 +/- 0.26 0.000% * 0.5630% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.62 +/- 0.42 0.000% * 0.1099% (0.18 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.5: * O T HA PHE 97 - HB3 PHE 97 2.66 +/- 0.04 100.000% *100.0000% (0.95 3.44 62.54) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.5: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.909% * 98.3030% (0.95 3.31 62.54) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.15 +/- 0.56 0.062% * 0.2440% (0.39 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 7.73 +/- 1.22 0.027% * 0.4310% (0.69 0.02 11.91) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.63 +/- 0.53 0.001% * 0.3123% (0.50 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.34 +/- 0.69 0.000% * 0.5922% (0.94 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 14.52 +/- 0.40 0.000% * 0.1175% (0.19 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 76.1: * O T QB LEU 98 - HA LEU 98 2.15 +/- 0.03 99.955% * 97.0778% (0.87 4.97 76.15) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.62 +/- 1.22 0.009% * 0.4499% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.60 +/- 0.44 0.026% * 0.0890% (0.20 0.02 0.48) = 0.000% HB2 LEU 80 - HA LEU 98 16.05 +/- 1.19 0.001% * 0.4342% (0.97 0.02 0.02) = 0.000% HB3 LEU 67 - HA LEU 98 12.31 +/- 0.38 0.003% * 0.0890% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 16.69 +/- 0.30 0.000% * 0.4489% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 13.63 +/- 0.56 0.002% * 0.1122% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 12.63 +/- 0.46 0.003% * 0.0694% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 16.02 +/- 0.96 0.001% * 0.2729% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.23 +/- 0.33 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 16.55 +/- 0.83 0.001% * 0.2190% (0.49 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 16.12 +/- 0.15 0.001% * 0.1389% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.75 +/- 1.76 0.000% * 0.2729% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 20.11 +/- 0.57 0.000% * 0.0890% (0.20 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.947, support = 4.45, residual support = 70.8: * T QD1 LEU 98 - HA LEU 98 2.90 +/- 0.22 73.885% * 80.8664% (1.00 4.54 76.15) = 92.362% kept QD2 LEU 104 - HA LEU 98 3.53 +/- 0.55 26.101% * 18.9293% (0.31 3.44 6.33) = 7.638% kept QG2 ILE 19 - HA LEU 98 13.61 +/- 0.47 0.007% * 0.1338% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 13.58 +/- 0.79 0.007% * 0.0705% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.994, support = 3.98, residual support = 70.8: * T QD2 LEU 98 - HA LEU 98 4.08 +/- 0.05 81.123% * 62.8877% (1.00 4.16 76.15) = 88.254% kept QG2 VAL 41 - HA LEU 98 5.26 +/- 0.26 18.506% * 36.6861% (0.95 2.57 31.00) = 11.745% kept QD2 LEU 63 - HA LEU 98 10.51 +/- 0.79 0.307% * 0.1242% (0.41 0.02 0.02) = 0.001% T QD1 LEU 80 - HA LEU 98 13.81 +/- 1.26 0.064% * 0.3020% (1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1146 (5.51, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.97, residual support = 76.1: * O T HA LEU 98 - QB LEU 98 2.15 +/- 0.03 100.000% *100.0000% (0.87 4.97 76.15) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.57, residual support = 76.1: * O T QD1 LEU 98 - QB LEU 98 2.13 +/- 0.09 98.890% * 99.5078% (0.87 3.57 76.15) = 99.998% kept QD2 LEU 104 - QB LEU 98 4.74 +/- 0.46 1.099% * 0.1723% (0.27 0.02 6.33) = 0.002% QG2 ILE 19 - QB LEU 98 10.99 +/- 0.53 0.006% * 0.2095% (0.33 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 11.22 +/- 0.66 0.005% * 0.1105% (0.17 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 3.23, residual support = 73.3: * O T QD2 LEU 98 - QB LEU 98 2.05 +/- 0.06 93.858% * 49.5113% (0.87 3.22 76.15) = 93.805% kept T QG2 VAL 41 - QB LEU 98 3.24 +/- 0.06 6.131% * 50.0547% (0.82 3.44 31.00) = 6.194% kept T QD1 LEU 80 - QB LEU 98 10.94 +/- 1.18 0.005% * 0.3075% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 10.35 +/- 0.72 0.006% * 0.1264% (0.36 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.54, residual support = 76.1: * T HA LEU 98 - QD1 LEU 98 2.90 +/- 0.22 100.000% *100.0000% (1.00 4.54 76.15) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.57, residual support = 76.1: * O T QB LEU 98 - QD1 LEU 98 2.13 +/- 0.09 99.867% * 95.9695% (0.87 3.57 76.15) = 100.000% kept HB VAL 42 - QD1 LEU 98 7.36 +/- 0.66 0.075% * 0.1228% (0.20 0.02 0.48) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.47 +/- 1.01 0.009% * 0.6206% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 10.74 +/- 1.01 0.007% * 0.5989% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.33 +/- 0.82 0.003% * 0.6192% (1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 9.33 +/- 0.72 0.017% * 0.0958% (0.15 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 11.33 +/- 1.03 0.005% * 0.3021% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.17 +/- 0.75 0.003% * 0.3265% (0.53 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.01 +/- 0.88 0.002% * 0.3764% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 11.56 +/- 0.51 0.004% * 0.1228% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.94 +/- 0.40 0.003% * 0.1547% (0.25 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.06 +/- 0.71 0.002% * 0.1915% (0.31 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.72 +/- 1.51 0.000% * 0.3764% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 17.13 +/- 0.93 0.000% * 0.1228% (0.20 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1152 (0.71, 0.71, 25.69 ppm): 1 diagonal assignment: * QD1 LEU 98 - QD1 LEU 98 (1.00) kept Peak 1153 (0.55, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.61, residual support = 76.1: * O T QD2 LEU 98 - QD1 LEU 98 2.06 +/- 0.07 97.228% * 98.2290% (1.00 2.61 76.15) = 99.979% kept QG2 VAL 41 - QD1 LEU 98 4.07 +/- 0.58 2.746% * 0.7108% (0.95 0.02 31.00) = 0.020% T QD1 LEU 80 - QD1 LEU 98 9.46 +/- 1.01 0.013% * 0.7514% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 9.30 +/- 0.67 0.013% * 0.3089% (0.41 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.16, residual support = 76.1: * T HA LEU 98 - QD2 LEU 98 4.08 +/- 0.05 99.923% * 99.7255% (1.00 4.16 76.15) = 100.000% kept T HA LEU 98 - QD1 LEU 80 13.81 +/- 1.26 0.077% * 0.2745% (0.57 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1155 (1.41, 0.55, 25.87 ppm): 28 chemical-shift based assignments, quality = 0.67, support = 3.86, residual support = 78.3: * O T QB LEU 98 - QD2 LEU 98 2.05 +/- 0.06 44.730% * 40.3705% (0.87 3.22 76.15) = 57.121% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.02 38.404% * 18.7804% (0.28 4.66 81.28) = 22.815% kept O T HB2 LEU 80 - QD1 LEU 80 2.55 +/- 0.40 16.695% * 37.9922% (0.55 4.75 81.28) = 20.064% kept HB3 LYS+ 74 - QD1 LEU 80 7.21 +/- 1.34 0.038% * 0.1653% (0.57 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 98 7.01 +/- 0.47 0.031% * 0.0572% (0.20 0.02 0.48) = 0.000% T HB2 LEU 80 - QD2 LEU 98 9.56 +/- 1.02 0.005% * 0.2790% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 6.94 +/- 1.35 0.049% * 0.0256% (0.09 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 7.53 +/- 0.57 0.021% * 0.0446% (0.15 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 9.99 +/- 0.83 0.004% * 0.1407% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 11.17 +/- 0.47 0.002% * 0.2884% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 11.10 +/- 0.85 0.002% * 0.1753% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 12.13 +/- 0.95 0.001% * 0.2891% (1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 10.94 +/- 1.18 0.002% * 0.1437% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 9.71 +/- 0.42 0.004% * 0.0721% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 10.76 +/- 1.08 0.002% * 0.1005% (0.35 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.07 +/- 0.46 0.001% * 0.1521% (0.53 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 11.34 +/- 0.46 0.002% * 0.0572% (0.20 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 12.81 +/- 1.00 0.001% * 0.0872% (0.30 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 12.91 +/- 0.38 0.001% * 0.0892% (0.31 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 12.97 +/- 1.00 0.001% * 0.0511% (0.18 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 12.25 +/- 1.20 0.001% * 0.0328% (0.11 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 17.14 +/- 1.43 0.000% * 0.1753% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.54 +/- 1.36 0.001% * 0.0413% (0.14 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.77 +/- 1.38 0.000% * 0.1005% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 16.71 +/- 0.66 0.000% * 0.0572% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 20.08 +/- 1.51 0.000% * 0.1657% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 16.97 +/- 1.26 0.000% * 0.0328% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 18.39 +/- 1.52 0.000% * 0.0328% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.61, residual support = 76.1: * O T QD1 LEU 98 - QD2 LEU 98 2.06 +/- 0.07 99.708% * 98.5225% (1.00 2.61 76.15) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 6.29 +/- 0.49 0.151% * 0.2326% (0.31 0.02 6.33) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.01 +/- 0.90 0.086% * 0.1621% (0.22 0.02 0.02) = 0.000% T QD1 LEU 98 - QD1 LEU 80 9.46 +/- 1.01 0.014% * 0.4320% (0.57 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 8.95 +/- 0.44 0.016% * 0.2828% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 9.54 +/- 0.58 0.011% * 0.1491% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 9.33 +/- 1.00 0.014% * 0.0855% (0.11 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 14.52 +/- 1.25 0.001% * 0.1333% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.55, 0.55, 25.87 ppm): 2 diagonal assignments: * QD2 LEU 98 - QD2 LEU 98 (1.00) kept QD1 LEU 80 - QD1 LEU 80 (0.57) kept Peak 1158 (4.38, 4.38, 58.15 ppm): 1 diagonal assignment: * HA LYS+ 99 - HA LYS+ 99 (1.00) kept Peak 1160 (1.24, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 171.5: * O T HG3 LYS+ 99 - HA LYS+ 99 2.78 +/- 0.39 98.046% * 98.2978% (1.00 6.44 171.55) = 99.996% kept QG2 THR 39 - HA LYS+ 99 6.02 +/- 0.34 1.538% * 0.1974% (0.65 0.02 0.02) = 0.003% T HG3 LYS+ 38 - HA LYS+ 99 7.95 +/- 0.90 0.319% * 0.1145% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 99 9.63 +/- 0.58 0.082% * 0.3024% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 15.25 +/- 0.84 0.005% * 0.2886% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 17.40 +/- 0.78 0.002% * 0.3044% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 15.82 +/- 0.19 0.004% * 0.1254% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 19.70 +/- 0.91 0.001% * 0.1974% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.75 +/- 0.22 0.003% * 0.0679% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 23.33 +/- 0.45 0.000% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.538, support = 6.08, residual support = 171.5: O T HB3 LYS+ 99 - HA LYS+ 99 2.76 +/- 0.29 89.143% * 29.9378% (0.41 6.15 171.55) = 78.470% kept * T QD LYS+ 99 - HA LYS+ 99 4.04 +/- 0.16 10.628% * 68.8909% (1.00 5.82 171.55) = 21.529% kept QD LYS+ 102 - HA LYS+ 99 8.14 +/- 0.88 0.188% * 0.0527% (0.22 0.02 1.13) = 0.000% T QD LYS+ 106 - HA LYS+ 99 11.40 +/- 0.69 0.021% * 0.2364% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 11.89 +/- 0.52 0.017% * 0.2187% (0.92 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 17.67 +/- 0.20 0.001% * 0.1246% (0.53 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 99 19.15 +/- 0.53 0.001% * 0.0974% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.41 +/- 0.33 0.000% * 0.1897% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.90 +/- 0.77 0.000% * 0.1627% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.66 +/- 0.27 0.000% * 0.0889% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1162 (1.33, 4.38, 58.15 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.06, residual support = 171.5: * O T HG2 LYS+ 99 - HA LYS+ 99 2.68 +/- 0.23 97.221% * 98.2840% (1.00 7.06 171.55) = 99.998% kept HG LEU 98 - HA LYS+ 99 5.79 +/- 0.66 2.492% * 0.0620% (0.22 0.02 15.76) = 0.002% T HG2 LYS+ 38 - HA LYS+ 99 7.49 +/- 0.45 0.225% * 0.2728% (0.98 0.02 0.02) = 0.001% HB2 LEU 31 - HA LYS+ 99 10.00 +/- 0.49 0.042% * 0.2324% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 14.64 +/- 0.34 0.004% * 0.2021% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 14.31 +/- 0.54 0.005% * 0.1575% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.63 +/- 0.45 0.004% * 0.1248% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 18.14 +/- 0.81 0.001% * 0.1911% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 16.61 +/- 0.93 0.002% * 0.0859% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.19 +/- 0.29 0.002% * 0.0949% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 15.56 +/- 0.32 0.003% * 0.0429% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.56 +/- 0.63 0.000% * 0.2496% (0.90 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 171.5: * T QE LYS+ 99 - HA LYS+ 99 4.08 +/- 0.29 96.155% * 99.1535% (1.00 5.72 171.55) = 99.991% kept T QE LYS+ 38 - HA LYS+ 99 8.80 +/- 0.42 1.054% * 0.3107% (0.90 0.02 0.02) = 0.003% T QE LYS+ 102 - HA LYS+ 99 8.72 +/- 0.59 1.196% * 0.2380% (0.69 0.02 1.13) = 0.003% HB2 PHE 97 - HA LYS+ 99 8.22 +/- 0.14 1.531% * 0.1424% (0.41 0.02 0.02) = 0.002% HB3 TRP 27 - HA LYS+ 99 14.24 +/- 0.70 0.063% * 0.1553% (0.45 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 6.7, residual support = 164.1: * O T HA LYS+ 99 - HB2 LYS+ 99 2.76 +/- 0.24 67.826% * 90.2241% (1.00 7.00 171.55) = 95.656% kept HA LEU 40 - HB2 LYS+ 99 3.27 +/- 0.74 32.046% * 8.6705% (0.25 2.70 14.66) = 4.343% HA ASN 35 - HB2 LYS+ 99 8.14 +/- 0.45 0.123% * 0.2488% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 16.69 +/- 0.88 0.002% * 0.2236% (0.87 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 21.31 +/- 0.63 0.000% * 0.2439% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 21.77 +/- 0.41 0.000% * 0.2153% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 16.35 +/- 1.15 0.002% * 0.0349% (0.14 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 18.36 +/- 0.72 0.001% * 0.0643% (0.25 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 21.11 +/- 0.74 0.000% * 0.0398% (0.15 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 21.70 +/- 1.95 0.000% * 0.0349% (0.14 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1165 (1.77, 1.77, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 99 - HB2 LYS+ 99 (1.00) kept Peak 1166 (1.24, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 171.5: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.53 +/- 0.22 99.576% * 98.2974% (1.00 6.44 171.55) = 99.999% kept QG2 THR 39 - HB2 LYS+ 99 6.80 +/- 0.49 0.333% * 0.1974% (0.65 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HB2 LYS+ 99 9.28 +/- 0.92 0.069% * 0.1145% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.33 +/- 1.00 0.015% * 0.3025% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 16.83 +/- 1.26 0.001% * 0.2887% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 18.33 +/- 1.04 0.001% * 0.3045% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 16.33 +/- 0.30 0.002% * 0.1255% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 19.80 +/- 0.96 0.001% * 0.1974% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.54 +/- 0.51 0.001% * 0.0679% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.35 +/- 0.58 0.000% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.552, support = 5.15, residual support = 171.5: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 89.845% * 26.1127% (0.41 4.98 171.55) = 76.131% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.63 +/- 0.30 10.128% * 72.6263% (1.00 5.69 171.55) = 23.869% kept QD LYS+ 102 - HB2 LYS+ 99 7.45 +/- 1.16 0.024% * 0.0568% (0.22 0.02 1.13) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.48 +/- 0.49 0.002% * 0.2545% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 13.40 +/- 0.90 0.000% * 0.2355% (0.92 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 17.12 +/- 0.49 0.000% * 0.1342% (0.53 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 17.10 +/- 0.71 0.000% * 0.1049% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.29 +/- 0.70 0.000% * 0.2043% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.67 +/- 0.89 0.000% * 0.1752% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.55 +/- 0.57 0.000% * 0.0957% (0.38 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1168 (1.33, 1.77, 37.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.06, residual support = 171.5: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.99 +/- 0.12 98.702% * 98.2838% (1.00 7.06 171.55) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 6.63 +/- 0.55 1.098% * 0.0620% (0.22 0.02 15.76) = 0.001% HG2 LYS+ 38 - HB2 LYS+ 99 9.01 +/- 0.46 0.139% * 0.2728% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 12.52 +/- 0.62 0.020% * 0.2325% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.76 +/- 0.81 0.012% * 0.1576% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 14.77 +/- 0.37 0.007% * 0.2021% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 14.81 +/- 0.65 0.007% * 0.1248% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 15.01 +/- 1.10 0.007% * 0.0859% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 19.70 +/- 1.01 0.001% * 0.1912% (0.69 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 17.71 +/- 0.47 0.002% * 0.0949% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.51 +/- 0.71 0.001% * 0.2496% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 16.43 +/- 0.44 0.004% * 0.0429% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 171.5: * QE LYS+ 99 - HB2 LYS+ 99 2.92 +/- 0.66 98.262% * 99.1059% (1.00 5.42 171.55) = 99.996% kept QE LYS+ 102 - HB2 LYS+ 99 8.24 +/- 0.92 0.722% * 0.2514% (0.69 0.02 1.13) = 0.002% HB2 PHE 97 - HB2 LYS+ 99 7.03 +/- 0.37 0.843% * 0.1504% (0.41 0.02 0.02) = 0.001% QE LYS+ 38 - HB2 LYS+ 99 9.78 +/- 0.43 0.167% * 0.3282% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 16.26 +/- 0.95 0.006% * 0.1641% (0.45 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 0.958, support = 6.17, residual support = 162.8: * O T HA LYS+ 99 - HG3 LYS+ 99 2.78 +/- 0.39 48.794% * 92.4877% (1.00 6.44 171.55) = 94.432% kept HA LEU 40 - HG3 LYS+ 99 2.96 +/- 1.05 48.612% * 5.4707% (0.25 1.53 14.66) = 5.565% kept HA ASN 35 - HG3 LYS+ 99 6.93 +/- 0.59 0.282% * 0.2771% (0.97 0.02 0.02) = 0.002% HA ASN 35 - HG3 LYS+ 38 5.51 +/- 0.78 2.010% * 0.0289% (0.10 0.02 0.02) = 0.001% T HA LYS+ 99 - HG3 LYS+ 38 7.95 +/- 0.90 0.210% * 0.0300% (0.10 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 9.04 +/- 0.50 0.072% * 0.0075% (0.03 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 17.28 +/- 0.94 0.001% * 0.2490% (0.87 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 15.82 +/- 0.19 0.002% * 0.1164% (0.41 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 16.07 +/- 0.28 0.002% * 0.1101% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 18.23 +/- 0.42 0.001% * 0.1124% (0.39 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 15.22 +/- 1.59 0.002% * 0.0389% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 19.18 +/- 0.58 0.001% * 0.0972% (0.34 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 22.69 +/- 0.81 0.000% * 0.2716% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 16.40 +/- 0.27 0.002% * 0.0290% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 23.73 +/- 0.50 0.000% * 0.2398% (0.84 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 19.41 +/- 0.88 0.001% * 0.0716% (0.25 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 18.41 +/- 0.25 0.001% * 0.0290% (0.10 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 20.10 +/- 2.29 0.000% * 0.0389% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 25.19 +/- 0.44 0.000% * 0.1010% (0.35 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 19.48 +/- 0.20 0.001% * 0.0180% (0.06 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.90 +/- 0.99 0.000% * 0.0443% (0.15 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 16.68 +/- 1.21 0.002% * 0.0041% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 22.97 +/- 0.86 0.000% * 0.0260% (0.09 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 22.45 +/- 0.54 0.000% * 0.0158% (0.05 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 19.43 +/- 2.95 0.001% * 0.0041% (0.01 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.99 +/- 0.63 0.000% * 0.0283% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.75 +/- 0.78 0.000% * 0.0250% (0.09 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 29.03 +/- 1.41 0.000% * 0.0158% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 25.65 +/- 0.61 0.000% * 0.0075% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 27.52 +/- 0.53 0.000% * 0.0046% (0.02 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1172 (1.24, 1.24, 26.01 ppm): 3 diagonal assignments: * HG3 LYS+ 99 - HG3 LYS+ 99 (1.00) kept HG12 ILE 89 - HG12 ILE 89 (0.17) kept HG3 LYS+ 38 - HG3 LYS+ 38 (0.04) kept Peak 1175 (3.01, 1.24, 26.01 ppm): 15 chemical-shift based assignments, quality = 0.907, support = 4.91, residual support = 175.4: * O T QE LYS+ 99 - HG3 LYS+ 99 2.70 +/- 0.53 41.222% * 91.1870% (1.00 4.98 171.55) = 89.782% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.46 +/- 0.35 58.518% * 7.3095% (0.09 4.27 209.31) = 10.217% kept T QE LYS+ 38 - HG3 LYS+ 99 8.06 +/- 0.41 0.063% * 0.3285% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 99 9.54 +/- 1.08 0.034% * 0.2516% (0.69 0.02 1.13) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 7.95 +/- 0.85 0.102% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.17 +/- 0.41 0.023% * 0.1506% (0.41 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 12.37 +/- 2.15 0.021% * 0.0263% (0.07 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.65 +/- 0.45 0.006% * 0.0666% (0.18 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 11.65 +/- 0.33 0.006% * 0.0611% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 14.20 +/- 1.23 0.002% * 0.1020% (0.28 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 16.48 +/- 1.19 0.001% * 0.1642% (0.45 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 16.68 +/- 0.43 0.001% * 0.1485% (0.41 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 15.96 +/- 0.91 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 22.08 +/- 0.71 0.000% * 0.1332% (0.36 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 18.60 +/- 0.59 0.000% * 0.0171% (0.05 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 0.949, support = 5.5, residual support = 160.9: * T HA LYS+ 99 - QD LYS+ 99 4.04 +/- 0.16 41.091% * 92.4326% (1.00 5.82 171.55) = 93.219% kept HA LEU 40 - QD LYS+ 99 3.77 +/- 0.74 57.642% * 4.7872% (0.25 1.21 14.66) = 6.773% kept HA ASN 35 - QD LYS+ 99 7.76 +/- 0.57 0.945% * 0.3068% (0.97 0.02 0.02) = 0.007% T HA LYS+ 99 - QD LYS+ 106 11.40 +/- 0.69 0.094% * 0.2559% (0.81 0.02 0.02) = 0.001% HA ASP- 113 - QD LYS+ 106 13.55 +/- 1.29 0.040% * 0.2138% (0.67 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 99 14.39 +/- 0.73 0.021% * 0.2757% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 11.94 +/- 0.60 0.068% * 0.0638% (0.20 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 15.25 +/- 1.09 0.017% * 0.2470% (0.78 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 15.55 +/- 0.80 0.015% * 0.2421% (0.76 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 17.63 +/- 1.04 0.007% * 0.2220% (0.70 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 15.60 +/- 0.84 0.015% * 0.0638% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 14.53 +/- 1.03 0.019% * 0.0430% (0.14 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 20.47 +/- 0.78 0.002% * 0.3007% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 20.66 +/- 0.51 0.002% * 0.2655% (0.84 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 17.28 +/- 0.86 0.007% * 0.0793% (0.25 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 18.71 +/- 1.69 0.005% * 0.0430% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 18.43 +/- 0.75 0.005% * 0.0395% (0.12 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 19.80 +/- 0.87 0.003% * 0.0490% (0.15 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.21 +/- 0.96 0.002% * 0.0346% (0.11 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 27.02 +/- 1.29 0.001% * 0.0346% (0.11 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.85, residual support = 171.5: * O HG2 LYS+ 99 - QD LYS+ 99 2.31 +/- 0.14 99.354% * 96.0805% (1.00 5.85 171.55) = 99.999% kept QB ALA 88 - QD LYS+ 106 6.71 +/- 1.11 0.290% * 0.1920% (0.58 0.02 0.02) = 0.001% HG2 LYS+ 38 - QD LYS+ 99 7.06 +/- 0.69 0.136% * 0.3219% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 8.26 +/- 1.40 0.095% * 0.0589% (0.18 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.24 +/- 0.56 0.061% * 0.0731% (0.22 0.02 15.76) = 0.000% T HG2 LYS+ 111 - QD LYS+ 106 10.98 +/- 0.93 0.011% * 0.2371% (0.72 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 12.69 +/- 0.51 0.004% * 0.2743% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.76 +/- 0.59 0.004% * 0.2644% (0.81 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 13.12 +/- 0.93 0.004% * 0.1859% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 12.17 +/- 0.95 0.006% * 0.1185% (0.36 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.89 +/- 1.20 0.007% * 0.0902% (0.27 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 11.05 +/- 1.45 0.013% * 0.0408% (0.12 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 12.45 +/- 0.88 0.005% * 0.1013% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 13.87 +/- 0.57 0.002% * 0.1497% (0.46 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 15.41 +/- 1.50 0.001% * 0.2208% (0.67 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 15.24 +/- 0.43 0.001% * 0.2384% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.84 +/- 2.01 0.001% * 0.1816% (0.55 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 14.91 +/- 0.77 0.002% * 0.1472% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.55 +/- 1.01 0.001% * 0.2591% (0.79 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 19.75 +/- 0.90 0.000% * 0.2256% (0.69 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.66 +/- 0.49 0.001% * 0.1120% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 16.85 +/- 1.09 0.001% * 0.0816% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 21.08 +/- 0.70 0.000% * 0.2945% (0.90 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 16.65 +/- 0.36 0.001% * 0.0507% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 171.5: * O T HG3 LYS+ 99 - QD LYS+ 99 2.36 +/- 0.14 98.557% * 96.0393% (1.00 5.27 171.55) = 99.997% kept QG2 THR 39 - QD LYS+ 99 5.51 +/- 0.81 0.987% * 0.2356% (0.65 0.02 0.02) = 0.002% T HG3 LYS+ 38 - QD LYS+ 99 7.10 +/- 0.92 0.215% * 0.1367% (0.38 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 106 8.73 +/- 1.66 0.182% * 0.1205% (0.33 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 10.48 +/- 1.32 0.017% * 0.3610% (0.99 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 11.40 +/- 1.59 0.012% * 0.1897% (0.52 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.55 +/- 0.51 0.005% * 0.2932% (0.81 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 12.18 +/- 0.88 0.007% * 0.1000% (0.27 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 11.57 +/- 0.74 0.009% * 0.0653% (0.18 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.63 +/- 0.54 0.003% * 0.1897% (0.52 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 15.72 +/- 1.31 0.001% * 0.3445% (0.95 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 16.27 +/- 1.33 0.001% * 0.2926% (0.80 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 17.12 +/- 0.96 0.001% * 0.2906% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 17.97 +/- 1.36 0.001% * 0.3634% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 17.03 +/- 0.30 0.001% * 0.1497% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.83 +/- 1.32 0.000% * 0.2774% (0.76 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 16.19 +/- 0.59 0.001% * 0.0811% (0.22 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.62 +/- 0.79 0.000% * 0.2356% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 17.92 +/- 1.53 0.001% * 0.1100% (0.30 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 21.80 +/- 0.61 0.000% * 0.1242% (0.34 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.65, residual support = 171.5: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.03 99.652% * 97.8081% (1.00 4.65 171.55) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.10 +/- 0.39 0.172% * 0.1391% (0.33 0.02 11.91) = 0.000% T QE LYS+ 38 - QD LYS+ 99 7.48 +/- 0.67 0.056% * 0.3769% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 106 8.09 +/- 1.19 0.056% * 0.2324% (0.55 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 8.56 +/- 1.09 0.029% * 0.2887% (0.69 0.02 1.13) = 0.000% HB2 PHE 97 - QD LYS+ 99 8.20 +/- 0.48 0.029% * 0.1728% (0.41 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.09 +/- 0.65 0.005% * 0.3384% (0.81 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.92 +/- 1.75 0.001% * 0.1517% (0.36 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 17.19 +/- 1.08 0.000% * 0.3035% (0.72 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 16.36 +/- 0.83 0.000% * 0.1884% (0.45 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.656, support = 4.56, residual support = 99.7: * T HA LYS+ 99 - QE LYS+ 99 4.08 +/- 0.29 13.769% * 85.3473% (1.00 5.72 171.55) = 54.229% kept HA LEU 40 - QE LYS+ 99 2.94 +/- 0.52 84.019% * 11.8020% (0.25 3.17 14.66) = 45.759% kept HA ASN 35 - QE LYS+ 38 6.44 +/- 0.77 1.340% * 0.0777% (0.26 0.02 0.02) = 0.005% HA ASN 35 - QE LYS+ 99 8.18 +/- 0.61 0.266% * 0.2878% (0.97 0.02 0.02) = 0.004% T HA LYS+ 99 - QE LYS+ 102 8.72 +/- 0.59 0.183% * 0.2034% (0.68 0.02 1.13) = 0.002% HA ASN 35 - QE LYS+ 102 10.65 +/- 1.32 0.090% * 0.1963% (0.66 0.02 0.02) = 0.001% T HA LYS+ 99 - QE LYS+ 38 8.80 +/- 0.42 0.156% * 0.0805% (0.27 0.02 0.02) = 0.001% HA LEU 123 - QE LYS+ 99 13.23 +/- 0.76 0.015% * 0.2587% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.73 +/- 0.62 0.051% * 0.0507% (0.17 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.81 +/- 0.26 0.078% * 0.0201% (0.07 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 13.58 +/- 1.04 0.011% * 0.0404% (0.14 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 19.33 +/- 0.53 0.001% * 0.2821% (0.95 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 16.01 +/- 0.55 0.004% * 0.0744% (0.25 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 19.78 +/- 0.67 0.001% * 0.2491% (0.84 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 20.98 +/- 1.02 0.001% * 0.1764% (0.59 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.58 +/- 1.41 0.001% * 0.1699% (0.57 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 23.08 +/- 1.10 0.001% * 0.1924% (0.65 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 17.99 +/- 1.85 0.002% * 0.0404% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 18.51 +/- 0.48 0.002% * 0.0460% (0.15 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 21.63 +/- 1.14 0.001% * 0.0698% (0.23 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 16.35 +/- 1.17 0.004% * 0.0109% (0.04 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 21.86 +/- 1.07 0.001% * 0.0507% (0.17 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 18.42 +/- 2.80 0.003% * 0.0109% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 21.84 +/- 0.81 0.001% * 0.0275% (0.09 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.62 +/- 0.43 0.000% * 0.0761% (0.26 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 24.55 +/- 0.90 0.000% * 0.0314% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.91 +/- 0.52 0.000% * 0.0672% (0.23 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 24.55 +/- 0.62 0.000% * 0.0201% (0.07 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 26.51 +/- 1.90 0.000% * 0.0275% (0.09 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 26.28 +/- 0.57 0.000% * 0.0124% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.672, support = 4.94, residual support = 171.5: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 77.603% * 26.0803% (0.41 4.65 171.55) = 55.724% kept HB3 LYS+ 99 - QE LYS+ 99 2.81 +/- 0.55 22.240% * 72.3074% (1.00 5.31 171.55) = 44.276% kept HB3 LYS+ 99 - QE LYS+ 102 8.22 +/- 0.93 0.029% * 0.1859% (0.68 0.02 1.13) = 0.000% T QD LYS+ 106 - QE LYS+ 102 8.09 +/- 1.19 0.043% * 0.0698% (0.26 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.56 +/- 1.09 0.024% * 0.0764% (0.28 0.02 1.13) = 0.000% T QD LYS+ 99 - QE LYS+ 38 7.48 +/- 0.67 0.045% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 9.59 +/- 0.60 0.009% * 0.0735% (0.27 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.09 +/- 0.65 0.004% * 0.1023% (0.38 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.76 +/- 0.44 0.000% * 0.2672% (0.98 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 12.86 +/- 0.45 0.001% * 0.0607% (0.22 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 16.34 +/- 1.17 0.000% * 0.1421% (0.52 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 18.04 +/- 0.49 0.000% * 0.2083% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 18.48 +/- 1.02 0.000% * 0.1822% (0.67 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.55 +/- 0.59 0.000% * 0.0414% (0.15 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.19 +/- 1.08 0.000% * 0.0276% (0.10 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.29 +/- 0.28 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 23.19 +/- 0.36 0.000% * 0.0721% (0.26 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 23.35 +/- 0.72 0.000% * 0.0562% (0.21 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1190 (1.24, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.902, support = 4.9, residual support = 175.6: * O T HG3 LYS+ 99 - QE LYS+ 99 2.70 +/- 0.53 40.641% * 88.1931% (1.00 4.98 171.55) = 89.133% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.46 +/- 0.35 57.066% * 7.6487% (0.10 4.27 209.31) = 10.854% kept QG2 THR 39 - QE LYS+ 99 4.84 +/- 0.77 1.973% * 0.2291% (0.65 0.02 0.02) = 0.011% T HG3 LYS+ 38 - QE LYS+ 99 7.95 +/- 0.85 0.097% * 0.1329% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 9.71 +/- 1.03 0.030% * 0.3511% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 102 9.54 +/- 1.08 0.032% * 0.2416% (0.68 0.02 1.13) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 8.06 +/- 0.41 0.060% * 0.0956% (0.27 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.89 +/- 0.51 0.060% * 0.0618% (0.17 0.02 15.29) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 12.37 +/- 2.15 0.020% * 0.0907% (0.26 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.46 +/- 0.67 0.004% * 0.1563% (0.44 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 12.43 +/- 1.25 0.006% * 0.0947% (0.27 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 14.80 +/- 0.86 0.001% * 0.3351% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.00 +/- 0.83 0.001% * 0.3534% (1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 16.83 +/- 0.69 0.001% * 0.2394% (0.68 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 14.20 +/- 1.23 0.002% * 0.0993% (0.28 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 16.68 +/- 0.43 0.001% * 0.1456% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.32 +/- 0.50 0.001% * 0.0789% (0.22 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 17.49 +/- 1.66 0.001% * 0.1563% (0.44 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.16 +/- 1.08 0.000% * 0.2291% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.87 +/- 0.90 0.001% * 0.0904% (0.26 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 21.26 +/- 0.91 0.000% * 0.2285% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 20.91 +/- 0.86 0.000% * 0.2410% (0.68 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.76 +/- 0.91 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 21.03 +/- 0.65 0.000% * 0.1208% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 20.98 +/- 1.39 0.000% * 0.0824% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 22.63 +/- 0.59 0.000% * 0.0953% (0.27 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 22.08 +/- 0.71 0.000% * 0.0393% (0.11 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.49 +/- 0.79 0.000% * 0.0618% (0.17 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.85 +/- 0.34 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.40 +/- 0.70 0.000% * 0.0326% (0.09 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 74.5: * O T HB2 GLU- 100 - HA GLU- 100 2.92 +/- 0.15 93.428% * 98.4204% (1.00 4.26 74.49) = 99.998% kept T HB2 GLU- 100 - HA LYS+ 38 4.68 +/- 0.52 6.295% * 0.0279% (0.06 0.02 0.02) = 0.002% QG GLN 32 - HA GLU- 100 9.05 +/- 0.57 0.124% * 0.1284% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 100 10.81 +/- 0.19 0.037% * 0.4140% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.52 +/- 0.50 0.088% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 11.67 +/- 0.39 0.026% * 0.0250% (0.05 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 21.71 +/- 0.59 0.001% * 0.2614% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 26.17 +/- 0.31 0.000% * 0.4525% (0.98 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 27.61 +/- 0.32 0.000% * 0.2070% (0.45 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.67 +/- 0.51 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.53 +/- 0.31 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 27.01 +/- 0.35 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 74.5: * O T HB3 GLU- 100 - HA GLU- 100 2.39 +/- 0.16 92.665% * 96.9116% (1.00 4.26 74.49) = 99.998% kept T HB3 GLU- 100 - HA LYS+ 38 3.90 +/- 0.64 7.298% * 0.0275% (0.06 0.02 0.02) = 0.002% HB2 GLN 30 - HA GLU- 100 11.55 +/- 0.64 0.008% * 0.4506% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 13.53 +/- 0.65 0.003% * 0.4196% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.12 +/- 0.40 0.010% * 0.0272% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 14.84 +/- 1.10 0.002% * 0.1012% (0.22 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 12.99 +/- 0.36 0.004% * 0.0254% (0.06 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 19.32 +/- 0.57 0.000% * 0.2574% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 23.08 +/- 0.31 0.000% * 0.4506% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 22.61 +/- 0.59 0.000% * 0.3943% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 12.48 +/- 1.04 0.006% * 0.0061% (0.01 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 21.11 +/- 0.49 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 24.12 +/- 0.52 0.000% * 0.2213% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 16.73 +/- 0.55 0.001% * 0.0156% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.54 +/- 0.62 0.000% * 0.1264% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 32.95 +/- 0.34 0.000% * 0.3640% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 22.88 +/- 0.38 0.000% * 0.0272% (0.06 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 19.48 +/- 0.47 0.000% * 0.0061% (0.01 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 24.56 +/- 0.34 0.000% * 0.0238% (0.05 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.03 +/- 0.44 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 26.81 +/- 0.70 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 33.30 +/- 0.33 0.000% * 0.0220% (0.05 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 0.999, support = 4.71, residual support = 74.4: * O T HG2 GLU- 100 - HA GLU- 100 3.20 +/- 0.46 26.984% * 98.1300% (1.00 4.72 74.49) = 99.931% kept T HG2 GLU- 100 - HA LYS+ 38 2.51 +/- 0.54 72.984% * 0.0251% (0.06 0.02 0.02) = 0.069% HB2 MET 96 - HA GLU- 100 13.07 +/- 0.55 0.004% * 0.3022% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 14.88 +/- 0.33 0.002% * 0.3610% (0.87 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 13.29 +/- 0.39 0.004% * 0.1285% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 15.14 +/- 0.55 0.002% * 0.1562% (0.38 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.56 +/- 0.23 0.010% * 0.0078% (0.02 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.48 +/- 0.83 0.001% * 0.1038% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 23.82 +/- 0.58 0.000% * 0.4125% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.69 +/- 0.34 0.003% * 0.0183% (0.04 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 15.95 +/- 0.49 0.002% * 0.0218% (0.05 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 19.67 +/- 0.69 0.000% * 0.0729% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.19 +/- 0.25 0.002% * 0.0094% (0.02 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 27.91 +/- 0.67 0.000% * 0.2026% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 16.85 +/- 0.84 0.001% * 0.0063% (0.02 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 24.68 +/- 0.63 0.000% * 0.0249% (0.06 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.36 +/- 0.36 0.000% * 0.0044% (0.01 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.42 +/- 0.73 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 10 structures by 0.14 A, kept and volume modified. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 74.5: * O T HA GLU- 100 - HB2 GLU- 100 2.92 +/- 0.15 93.688% * 98.7897% (1.00 4.26 74.49) = 99.993% kept T HA LYS+ 38 - HB2 GLU- 100 4.68 +/- 0.52 6.311% * 0.1032% (0.22 0.02 0.02) = 0.007% HA VAL 83 - HB2 GLU- 100 18.86 +/- 0.52 0.001% * 0.4624% (1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB2 GLU- 100 28.12 +/- 0.52 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 30.04 +/- 0.48 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 74.5: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 94.0293% (1.00 2.00 74.49) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 13.86 +/- 0.67 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 15.89 +/- 0.62 0.000% * 0.8680% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 16.15 +/- 1.18 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 20.11 +/- 0.68 0.000% * 0.5324% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 23.00 +/- 0.70 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 22.79 +/- 0.85 0.000% * 0.8156% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.28 +/- 0.57 0.000% * 0.4577% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.73 +/- 0.53 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.65 +/- 0.98 0.000% * 0.2614% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 33.92 +/- 0.55 0.000% * 0.7529% (0.80 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 74.5: * O T HG2 GLU- 100 - HB2 GLU- 100 2.96 +/- 0.09 99.971% * 97.4818% (1.00 3.24 74.49) = 100.000% kept HB2 ASP- 105 - HB2 GLU- 100 14.64 +/- 1.02 0.008% * 0.5226% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLU- 100 14.19 +/- 0.46 0.009% * 0.4375% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 14.12 +/- 0.40 0.009% * 0.1859% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 17.60 +/- 0.65 0.002% * 0.2261% (0.38 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 19.92 +/- 0.85 0.001% * 0.1502% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 25.74 +/- 0.48 0.000% * 0.5971% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 22.07 +/- 0.74 0.001% * 0.1055% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.93 +/- 0.78 0.000% * 0.2932% (0.49 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 3 structures by 0.05 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 74.5: * O T HA GLU- 100 - HB3 GLU- 100 2.39 +/- 0.16 92.699% * 98.7897% (1.00 4.26 74.49) = 99.992% kept T HA LYS+ 38 - HB3 GLU- 100 3.90 +/- 0.64 7.300% * 0.1032% (0.22 0.02 0.02) = 0.008% HA VAL 83 - HB3 GLU- 100 18.84 +/- 0.71 0.000% * 0.4624% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 28.42 +/- 0.60 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 30.24 +/- 0.78 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 74.5: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.995% * 96.9278% (1.00 2.00 74.49) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.71 +/- 0.46 0.001% * 0.8693% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 10.15 +/- 1.05 0.003% * 0.2695% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 23.35 +/- 0.95 0.000% * 0.5488% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 26.85 +/- 0.54 0.000% * 0.9501% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 28.76 +/- 0.60 0.000% * 0.4346% (0.45 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 74.5: * O T HG2 GLU- 100 - HB3 GLU- 100 2.39 +/- 0.15 99.992% * 97.4818% (1.00 3.24 74.49) = 100.000% kept HB2 MET 96 - HB3 GLU- 100 14.60 +/- 0.57 0.002% * 0.4375% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.56 +/- 0.64 0.001% * 0.5226% (0.87 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 100 14.10 +/- 0.75 0.003% * 0.1859% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 16.74 +/- 1.15 0.001% * 0.2261% (0.38 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.54 +/- 1.20 0.000% * 0.1502% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 25.63 +/- 0.90 0.000% * 0.5971% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 21.35 +/- 1.23 0.000% * 0.1055% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 29.41 +/- 0.66 0.000% * 0.2932% (0.49 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 1 structures by 0.01 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.7, residual support = 74.3: * O T HA GLU- 100 - HG2 GLU- 100 3.20 +/- 0.46 26.996% * 98.9044% (1.00 4.72 74.49) = 99.745% kept T HA LYS+ 38 - HG2 GLU- 100 2.51 +/- 0.54 73.003% * 0.0934% (0.22 0.02 0.02) = 0.255% HA VAL 83 - HG2 GLU- 100 19.78 +/- 0.77 0.000% * 0.4186% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 27.34 +/- 0.75 0.000% * 0.4112% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 29.54 +/- 0.88 0.000% * 0.1725% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 74.5: * O T HB2 GLU- 100 - HG2 GLU- 100 2.96 +/- 0.09 99.909% * 98.0788% (1.00 3.24 74.49) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.97 +/- 0.37 0.041% * 0.5436% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 10.82 +/- 0.76 0.049% * 0.1685% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 23.55 +/- 0.94 0.000% * 0.3432% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 25.86 +/- 0.46 0.000% * 0.5941% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 27.44 +/- 0.74 0.000% * 0.2718% (0.45 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 74.5: * O T HB3 GLU- 100 - HG2 GLU- 100 2.39 +/- 0.15 99.988% * 96.2239% (1.00 3.24 74.49) = 100.000% kept HB2 GLN 30 - HG2 GLU- 100 12.73 +/- 1.03 0.005% * 0.5894% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 14.72 +/- 0.96 0.002% * 0.5490% (0.92 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 14.08 +/- 1.31 0.003% * 0.1324% (0.22 0.02 0.02) = 0.000% T HB3 PRO 68 - HG2 GLU- 100 17.84 +/- 0.95 0.001% * 0.3367% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 22.39 +/- 0.52 0.000% * 0.5894% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 23.69 +/- 0.43 0.000% * 0.5158% (0.87 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 20.93 +/- 1.07 0.000% * 0.1324% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.18 +/- 0.71 0.000% * 0.2895% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 26.06 +/- 0.62 0.000% * 0.1653% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 33.49 +/- 0.72 0.000% * 0.4762% (0.80 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.6261% (1.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 19.98 +/- 1.03 0.000% * 0.3739% (0.38 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.996% * 95.5020% (1.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 10.30 +/- 1.00 0.003% * 0.9034% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 12.16 +/- 2.14 0.001% * 0.7647% (0.80 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 18.03 +/- 2.01 0.000% * 0.6560% (0.69 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.76 +/- 0.47 0.000% * 0.7977% (0.84 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 22.00 +/- 0.71 0.000% * 0.9217% (0.97 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 23.58 +/- 1.77 0.000% * 0.1890% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 31.46 +/- 0.49 0.000% * 0.2655% (0.28 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.3: * O T QB LYS+ 102 - HA LYS+ 102 2.33 +/- 0.10 98.397% * 98.3862% (1.00 6.31 159.26) = 99.998% kept HG12 ILE 103 - HA LYS+ 102 4.77 +/- 0.39 1.565% * 0.1063% (0.34 0.02 22.53) = 0.002% T HB VAL 41 - HA LYS+ 102 9.31 +/- 1.41 0.036% * 0.1517% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 13.91 +/- 0.40 0.002% * 0.3007% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.85 +/- 0.41 0.000% * 0.2141% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.70 +/- 0.27 0.000% * 0.3055% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.54 +/- 0.23 0.000% * 0.2877% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.05 +/- 0.66 0.000% * 0.1517% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 23.00 +/- 0.41 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.51 +/- 0.35 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.3: * O T HG2 LYS+ 102 - HA LYS+ 102 3.31 +/- 0.50 99.838% * 97.7074% (1.00 5.75 159.26) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.88 +/- 0.37 0.104% * 0.2721% (0.80 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.43 +/- 0.72 0.019% * 0.3331% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 17.26 +/- 1.15 0.007% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.91 +/- 0.49 0.007% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.45 +/- 0.53 0.003% * 0.2721% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 20.30 +/- 0.84 0.002% * 0.2948% (0.87 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 17.74 +/- 0.28 0.005% * 0.0847% (0.25 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 20.29 +/- 0.19 0.002% * 0.1788% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 19.06 +/- 0.84 0.004% * 0.1159% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.32 +/- 0.27 0.003% * 0.1049% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.06 +/- 0.89 0.003% * 0.0847% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.50 +/- 0.86 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * O T HG3 LYS+ 102 - HA LYS+ 102 3.09 +/- 0.68 86.677% * 96.8530% (1.00 5.05 159.26) = 99.979% kept QB LEU 98 - HA LYS+ 102 4.61 +/- 0.17 12.124% * 0.1308% (0.34 0.02 0.89) = 0.019% T HG3 LYS+ 106 - HA LYS+ 102 8.53 +/- 0.25 0.312% * 0.3628% (0.95 0.02 0.02) = 0.001% HG LEU 98 - HA LYS+ 102 7.52 +/- 0.48 0.839% * 0.1066% (0.28 0.02 0.89) = 0.001% HB VAL 42 - HA LYS+ 102 13.59 +/- 0.44 0.018% * 0.3759% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 15.86 +/- 0.67 0.008% * 0.3628% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 16.55 +/- 0.46 0.006% * 0.3827% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 14.94 +/- 0.32 0.011% * 0.1439% (0.38 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.91 +/- 0.28 0.001% * 0.1577% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 25.06 +/- 0.64 0.000% * 0.3759% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.16 +/- 0.29 0.000% * 0.3801% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 19.84 +/- 0.98 0.002% * 0.0759% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 24.56 +/- 2.03 0.001% * 0.2326% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 20.93 +/- 0.29 0.001% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.3: * T QD LYS+ 102 - HA LYS+ 102 3.00 +/- 0.75 98.939% * 97.4737% (1.00 5.05 159.26) = 99.999% kept QD LYS+ 106 - HA LYS+ 102 8.42 +/- 0.87 0.456% * 0.0962% (0.25 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 102 8.00 +/- 0.53 0.480% * 0.0859% (0.22 0.02 1.13) = 0.000% QD LYS+ 38 - HA LYS+ 102 10.89 +/- 1.33 0.094% * 0.3091% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 15.65 +/- 0.49 0.009% * 0.2031% (0.53 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 16.55 +/- 0.36 0.006% * 0.2497% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 15.55 +/- 0.55 0.010% * 0.1587% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 21.95 +/- 0.37 0.001% * 0.3563% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.49 +/- 0.22 0.001% * 0.3651% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.94 +/- 0.69 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 22.87 +/- 0.79 0.001% * 0.2651% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.54 +/- 0.68 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% Distance limit 3.86 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 = 5.05, residual support = 159.3: * T QE LYS+ 102 - HA LYS+ 102 3.21 +/- 0.21 99.686% * 99.3665% (1.00 5.05 159.26) = 99.999% kept T QE LYS+ 99 - HA LYS+ 102 8.71 +/- 0.54 0.269% * 0.2703% (0.69 0.02 1.13) = 0.001% T QE LYS+ 38 - HA LYS+ 102 12.00 +/- 1.19 0.046% * 0.3632% (0.92 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.3: * O T HA LYS+ 102 - QB LYS+ 102 2.33 +/- 0.10 99.955% * 98.6749% (1.00 6.31 159.26) = 100.000% kept T HA LYS+ 102 - HB VAL 41 9.31 +/- 1.41 0.036% * 0.1404% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 13.08 +/- 0.96 0.004% * 0.1173% (0.38 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 13.08 +/- 0.93 0.004% * 0.0278% (0.09 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.10 +/- 0.66 0.000% * 0.2611% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 18.94 +/- 0.60 0.000% * 0.1521% (0.49 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 18.01 +/- 1.02 0.001% * 0.0684% (0.22 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.39 +/- 0.57 0.000% * 0.0619% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.40 +/- 0.29 0.000% * 0.0630% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 25.32 +/- 0.38 0.000% * 0.1401% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 29.24 +/- 0.33 0.000% * 0.2022% (0.65 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.63 +/- 0.37 0.000% * 0.0908% (0.29 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.3: * O T HG2 LYS+ 102 - QB LYS+ 102 2.32 +/- 0.13 98.219% * 96.2932% (1.00 5.31 159.26) = 99.997% kept HG LEU 73 - HB VAL 41 5.56 +/- 1.03 1.142% * 0.1596% (0.44 0.02 0.02) = 0.002% HG LEU 40 - HB VAL 41 5.77 +/- 0.64 0.542% * 0.1304% (0.36 0.02 18.36) = 0.001% HG LEU 40 - QB LYS+ 102 9.57 +/- 1.01 0.026% * 0.2902% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.73 +/- 1.71 0.018% * 0.1628% (0.45 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.48 +/- 0.65 0.013% * 0.1119% (0.31 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 13.91 +/- 0.95 0.002% * 0.3552% (0.98 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 11.61 +/- 0.70 0.007% * 0.1119% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 10.87 +/- 1.39 0.014% * 0.0406% (0.11 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 14.83 +/- 1.03 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 15.01 +/- 1.51 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 15.17 +/- 0.72 0.001% * 0.1413% (0.39 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.05 +/- 0.53 0.002% * 0.0857% (0.24 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.82 +/- 1.00 0.001% * 0.3144% (0.87 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.77 +/- 0.51 0.001% * 0.2902% (0.80 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 13.63 +/- 0.89 0.003% * 0.0555% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.27 +/- 0.80 0.001% * 0.1304% (0.36 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 15.27 +/- 0.43 0.001% * 0.0904% (0.25 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.51 +/- 0.45 0.000% * 0.1907% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 18.02 +/- 0.43 0.000% * 0.1119% (0.31 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 18.79 +/- 0.78 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.51 +/- 0.58 0.001% * 0.0503% (0.14 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 18.69 +/- 1.13 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.75 +/- 0.64 0.001% * 0.0406% (0.11 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 19.47 +/- 0.89 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 18.45 +/- 1.45 0.001% * 0.0406% (0.11 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.38, 1.81, 34.65 ppm): 28 chemical-shift based assignments, quality = 0.953, support = 4.69, residual support = 152.1: * O T HG3 LYS+ 102 - QB LYS+ 102 2.38 +/- 0.18 60.214% * 85.4804% (1.00 4.75 159.26) = 94.400% kept T QB LEU 98 - HB VAL 41 3.41 +/- 1.49 30.088% * 10.1307% (0.15 3.67 31.00) = 5.590% kept HG LEU 98 - HB VAL 41 3.71 +/- 1.00 8.799% * 0.0450% (0.12 0.02 31.00) = 0.007% QB LEU 98 - QB LYS+ 102 5.40 +/- 0.34 0.468% * 0.1228% (0.34 0.02 0.89) = 0.001% T HB VAL 42 - HB VAL 41 6.27 +/- 0.21 0.196% * 0.1586% (0.44 0.02 23.61) = 0.001% T HG3 LYS+ 106 - QB LYS+ 102 8.32 +/- 0.70 0.041% * 0.3406% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 8.03 +/- 0.95 0.082% * 0.1614% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.16 +/- 1.10 0.038% * 0.1531% (0.43 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.99 +/- 0.51 0.044% * 0.1001% (0.28 0.02 0.89) = 0.000% T HG3 LYS+ 106 - HB VAL 41 10.81 +/- 1.68 0.008% * 0.1531% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 11.15 +/- 1.51 0.007% * 0.1618% (0.45 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.62 +/- 0.79 0.003% * 0.3529% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.62 +/- 1.45 0.001% * 0.3406% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 15.97 +/- 0.75 0.001% * 0.3593% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 12.52 +/- 0.48 0.003% * 0.0607% (0.17 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 14.89 +/- 0.39 0.001% * 0.1351% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 17.80 +/- 2.41 0.001% * 0.0981% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 17.29 +/- 1.03 0.001% * 0.1586% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 12.88 +/- 0.73 0.003% * 0.0250% (0.07 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 16.72 +/- 1.09 0.001% * 0.0713% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 16.68 +/- 0.66 0.001% * 0.0665% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.44 +/- 0.95 0.000% * 0.3529% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 21.99 +/- 1.98 0.000% * 0.2184% (0.61 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.82 +/- 0.52 0.000% * 0.3569% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.74 +/- 0.35 0.000% * 0.1480% (0.41 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 22.78 +/- 0.80 0.000% * 0.1604% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 17.83 +/- 0.93 0.000% * 0.0320% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 19.92 +/- 0.49 0.000% * 0.0556% (0.15 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.3: * O T QD LYS+ 102 - QB LYS+ 102 2.22 +/- 0.32 98.881% * 95.9829% (1.00 4.75 159.26) = 99.999% kept QD LYS+ 99 - QB LYS+ 102 6.06 +/- 1.08 0.718% * 0.0900% (0.22 0.02 1.13) = 0.001% T QD LYS+ 38 - QB LYS+ 102 8.90 +/- 2.00 0.074% * 0.3238% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 7.41 +/- 0.76 0.119% * 0.0747% (0.18 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.16 +/- 0.92 0.059% * 0.1008% (0.25 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 10.72 +/- 1.58 0.022% * 0.1817% (0.45 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 7.59 +/- 0.72 0.092% * 0.0404% (0.10 0.02 0.02) = 0.000% T QD LYS+ 38 - HB VAL 41 10.87 +/- 0.30 0.010% * 0.1455% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 13.40 +/- 0.61 0.003% * 0.2127% (0.53 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 11.27 +/- 1.68 0.012% * 0.0453% (0.11 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.07 +/- 0.45 0.003% * 0.1175% (0.29 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 15.13 +/- 0.75 0.001% * 0.1662% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 14.24 +/- 1.12 0.002% * 0.0956% (0.24 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 16.72 +/- 0.38 0.001% * 0.2616% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 18.76 +/- 0.62 0.000% * 0.3732% (0.92 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 16.65 +/- 1.07 0.001% * 0.1029% (0.25 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.26 +/- 0.53 0.000% * 0.1719% (0.43 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 22.10 +/- 0.34 0.000% * 0.3825% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.95 +/- 0.98 0.000% * 0.2777% (0.69 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 19.81 +/- 0.79 0.000% * 0.1677% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.86 +/- 0.87 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 21.01 +/- 0.94 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.19 +/- 0.71 0.000% * 0.1029% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.30 +/- 1.46 0.000% * 0.1248% (0.31 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.3: * T QE LYS+ 102 - QB LYS+ 102 2.80 +/- 0.37 98.301% * 98.8414% (1.00 4.75 159.26) = 99.996% kept T QE LYS+ 99 - QB LYS+ 102 6.90 +/- 1.13 1.043% * 0.2860% (0.69 0.02 1.13) = 0.003% T QE LYS+ 99 - HB VAL 41 7.04 +/- 0.65 0.509% * 0.1285% (0.31 0.02 0.02) = 0.001% T QE LYS+ 38 - QB LYS+ 102 10.01 +/- 1.78 0.087% * 0.3843% (0.92 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 11.09 +/- 1.22 0.038% * 0.1871% (0.45 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.86 +/- 0.31 0.021% * 0.1727% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.3: * O T HA LYS+ 102 - HG2 LYS+ 102 3.31 +/- 0.50 99.995% * 99.0987% (1.00 5.75 159.26) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 22.79 +/- 0.84 0.001% * 0.2879% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 21.46 +/- 1.47 0.002% * 0.1678% (0.49 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.13 +/- 0.90 0.001% * 0.0682% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.64 +/- 1.34 0.000% * 0.1545% (0.45 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.02 +/- 1.21 0.000% * 0.2230% (0.65 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.3: * O T QB LYS+ 102 - HG2 LYS+ 102 2.32 +/- 0.13 99.753% * 98.0882% (1.00 5.31 159.26) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.02 +/- 0.94 0.227% * 0.1259% (0.34 0.02 22.53) = 0.000% T HB VAL 41 - HG2 LYS+ 102 10.73 +/- 1.71 0.018% * 0.1797% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.79 +/- 1.05 0.002% * 0.3563% (0.97 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 18.78 +/- 1.56 0.000% * 0.2536% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 21.96 +/- 1.38 0.000% * 0.3619% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 23.97 +/- 1.64 0.000% * 0.3408% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 24.84 +/- 1.27 0.000% * 0.1797% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 22.50 +/- 1.76 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.01 +/- 1.59 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.3: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.937% * 96.4229% (1.00 4.42 159.26) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 6.45 +/- 0.61 0.048% * 0.1487% (0.34 0.02 0.89) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 9.55 +/- 1.79 0.008% * 0.4124% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 102 9.32 +/- 0.91 0.005% * 0.1212% (0.28 0.02 0.89) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.52 +/- 1.12 0.000% * 0.4273% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.71 +/- 1.69 0.000% * 0.4124% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 18.20 +/- 0.96 0.000% * 0.4350% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 16.88 +/- 0.63 0.000% * 0.1636% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 18.96 +/- 1.77 0.000% * 0.0863% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.45 +/- 1.74 0.000% * 0.4273% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 25.80 +/- 1.90 0.000% * 0.4321% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.36 +/- 1.57 0.000% * 0.1792% (0.41 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 24.90 +/- 2.24 0.000% * 0.2644% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 22.60 +/- 0.98 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.3: * O T QD LYS+ 102 - HG2 LYS+ 102 2.22 +/- 0.12 99.780% * 97.1259% (1.00 4.42 159.26) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.34 +/- 1.49 0.158% * 0.0978% (0.22 0.02 1.13) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 10.27 +/- 2.42 0.025% * 0.3516% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 9.34 +/- 1.53 0.035% * 0.1095% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.26 +/- 1.94 0.001% * 0.2310% (0.53 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 17.27 +/- 1.04 0.001% * 0.1805% (0.41 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 18.97 +/- 0.61 0.000% * 0.2841% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 21.27 +/- 1.72 0.000% * 0.4054% (0.92 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 23.69 +/- 1.88 0.000% * 0.3016% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.00 +/- 1.55 0.000% * 0.4154% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 23.62 +/- 1.38 0.000% * 0.2486% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 23.80 +/- 1.39 0.000% * 0.2486% (0.57 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.3: * O T QE LYS+ 102 - HG2 LYS+ 102 3.09 +/- 0.34 99.307% * 99.2773% (1.00 4.42 159.26) = 99.998% kept T QE LYS+ 99 - HG2 LYS+ 102 8.21 +/- 1.38 0.609% * 0.3083% (0.69 0.02 1.13) = 0.002% T QE LYS+ 38 - HG2 LYS+ 102 11.48 +/- 2.27 0.084% * 0.4143% (0.92 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.3: * O T HA LYS+ 102 - HG3 LYS+ 102 3.09 +/- 0.68 99.451% * 96.9250% (1.00 5.05 159.26) = 100.000% kept T HA LYS+ 102 - HG3 LYS+ 106 8.53 +/- 0.25 0.404% * 0.0699% (0.18 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 13.11 +/- 1.10 0.033% * 0.1593% (0.41 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 15.86 +/- 0.67 0.010% * 0.1907% (0.50 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.43 +/- 0.51 0.043% * 0.0340% (0.09 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 18.34 +/- 1.05 0.004% * 0.2609% (0.68 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 14.58 +/- 1.07 0.018% * 0.0618% (0.16 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.52 +/- 0.74 0.016% * 0.0377% (0.10 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 19.42 +/- 1.13 0.003% * 0.1400% (0.36 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 21.43 +/- 1.16 0.002% * 0.1868% (0.49 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.05 +/- 0.94 0.001% * 0.3206% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 21.71 +/- 0.69 0.002% * 0.1520% (0.40 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 23.68 +/- 1.26 0.001% * 0.2021% (0.53 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 25.06 +/- 0.64 0.001% * 0.3123% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.41 +/- 1.08 0.002% * 0.0584% (0.15 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.46 +/- 0.88 0.001% * 0.0760% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 20.92 +/- 0.84 0.002% * 0.0314% (0.08 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 25.99 +/- 0.53 0.001% * 0.0928% (0.24 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.77 +/- 1.10 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.55 +/- 0.99 0.003% * 0.0138% (0.04 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 26.70 +/- 0.59 0.000% * 0.0855% (0.22 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.11 +/- 1.03 0.000% * 0.2483% (0.65 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 25.50 +/- 0.92 0.001% * 0.0452% (0.12 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 30.19 +/- 0.95 0.000% * 0.1233% (0.32 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.897, support = 5.23, residual support = 159.5: O QB LYS+ 65 - HG3 LYS+ 65 2.35 +/- 0.18 51.463% * 47.5234% (0.80 5.70 159.82) = 51.017% kept * O T QB LYS+ 102 - HG3 LYS+ 102 2.38 +/- 0.18 47.311% * 49.6324% (1.00 4.75 159.26) = 48.982% kept QB LYS+ 66 - HG3 LYS+ 65 6.54 +/- 0.68 0.190% * 0.1169% (0.56 0.02 26.66) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.41 +/- 0.77 0.159% * 0.1002% (0.48 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 6.97 +/- 0.84 0.126% * 0.0713% (0.34 0.02 22.53) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.25 +/- 0.56 0.591% * 0.0130% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 65 7.46 +/- 1.16 0.085% * 0.0828% (0.40 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.32 +/- 0.70 0.030% * 0.0381% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.16 +/- 1.10 0.020% * 0.0506% (0.24 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 11.15 +/- 1.51 0.007% * 0.1018% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.39 +/- 0.77 0.001% * 0.1642% (0.79 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 10.81 +/- 1.68 0.009% * 0.0185% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 15.35 +/- 0.96 0.001% * 0.2018% (0.97 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.62 +/- 1.45 0.001% * 0.1039% (0.50 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.45 +/- 1.18 0.001% * 0.0506% (0.24 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 18.86 +/- 0.98 0.000% * 0.1571% (0.75 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 17.29 +/- 1.03 0.000% * 0.0828% (0.40 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 14.47 +/- 1.25 0.001% * 0.0263% (0.13 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.75 +/- 0.81 0.000% * 0.1018% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 15.32 +/- 0.73 0.001% * 0.0368% (0.18 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.31 +/- 1.26 0.000% * 0.1436% (0.69 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 15.28 +/- 0.64 0.001% * 0.0352% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 17.51 +/- 1.00 0.000% * 0.0713% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.88 +/- 0.44 0.001% * 0.0354% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.77 +/- 0.39 0.001% * 0.0262% (0.13 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.48 +/- 1.07 0.000% * 0.2049% (0.98 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.44 +/- 0.95 0.000% * 0.1701% (0.81 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.07 +/- 1.34 0.000% * 0.1930% (0.92 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.55 +/- 0.39 0.000% * 0.0373% (0.18 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 22.42 +/- 1.02 0.000% * 0.0580% (0.28 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 25.42 +/- 0.98 0.000% * 0.1018% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 25.98 +/- 0.54 0.000% * 0.0959% (0.46 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 21.67 +/- 0.88 0.000% * 0.0263% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.98 +/- 1.43 0.000% * 0.0323% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 18.06 +/- 0.59 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.63 +/- 0.69 0.000% * 0.0185% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 19.17 +/- 0.72 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.07 +/- 1.35 0.000% * 0.0323% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 26.09 +/- 1.52 0.000% * 0.0160% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.68 +/- 0.36 0.000% * 0.0160% (0.08 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.3: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 99.391% * 92.3543% (1.00 4.42 159.26) = 99.999% kept QG LYS+ 66 - HG3 LYS+ 65 6.06 +/- 1.07 0.217% * 0.2948% (0.71 0.02 26.66) = 0.001% QB ALA 61 - HG3 LYS+ 65 4.90 +/- 0.86 0.350% * 0.1788% (0.43 0.02 0.02) = 0.001% HB3 LEU 67 - HG3 LYS+ 65 9.33 +/- 0.90 0.005% * 0.2334% (0.56 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.67 +/- 1.20 0.005% * 0.2334% (0.56 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 9.22 +/- 0.56 0.005% * 0.2033% (0.49 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 9.55 +/- 1.79 0.008% * 0.0761% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.75 +/- 1.31 0.001% * 0.3343% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.33 +/- 0.66 0.005% * 0.0517% (0.12 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 12.15 +/- 0.98 0.001% * 0.1661% (0.40 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.66 +/- 0.30 0.002% * 0.0609% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.53 +/- 0.90 0.000% * 0.3331% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 14.63 +/- 0.96 0.000% * 0.2721% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.32 +/- 1.10 0.000% * 0.4093% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 15.24 +/- 0.82 0.000% * 0.2721% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 14.09 +/- 1.46 0.000% * 0.1425% (0.34 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.98 +/- 0.50 0.001% * 0.0609% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 13.01 +/- 1.05 0.001% * 0.0847% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.11 +/- 1.25 0.000% * 0.0746% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 17.81 +/- 1.91 0.000% * 0.2868% (0.69 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.71 +/- 1.69 0.000% * 0.2074% (0.50 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.77 +/- 1.36 0.000% * 0.1425% (0.34 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 17.61 +/- 1.23 0.000% * 0.2868% (0.69 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 14.68 +/- 0.72 0.000% * 0.0847% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.94 +/- 0.74 0.000% * 0.1049% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 15.68 +/- 0.86 0.000% * 0.0847% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 20.40 +/- 1.62 0.000% * 0.3343% (0.80 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.96 +/- 0.37 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 16.36 +/- 1.71 0.000% * 0.0708% (0.17 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.78 +/- 1.10 0.000% * 0.3622% (0.87 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 15.21 +/- 1.00 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.76 +/- 1.11 0.000% * 0.1799% (0.43 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.24 +/- 0.50 0.000% * 0.1091% (0.26 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.36 +/- 0.44 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 13.04 +/- 0.60 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 17.60 +/- 1.35 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 16.94 +/- 0.73 0.000% * 0.0660% (0.16 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.97 +/- 0.66 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.37 +/- 0.89 0.000% * 0.2197% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 16.39 +/- 0.47 0.000% * 0.0400% (0.10 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 20.48 +/- 1.01 0.000% * 0.1289% (0.31 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 21.37 +/- 1.26 0.000% * 0.1424% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.45 +/- 1.74 0.000% * 0.3398% (0.81 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 22.19 +/- 1.64 0.000% * 0.1159% (0.28 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 21.74 +/- 1.25 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.32 +/- 1.61 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 17.91 +/- 1.30 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 24.04 +/- 0.66 0.000% * 0.1661% (0.40 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.70 +/- 0.41 0.000% * 0.0640% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 22.56 +/- 0.87 0.000% * 0.0517% (0.12 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.12 +/- 1.32 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 26.04 +/- 1.37 0.000% * 0.0517% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.788, support = 4.11, residual support = 159.4: * O T QD LYS+ 102 - HG3 LYS+ 102 2.49 +/- 0.11 25.921% * 63.3235% (1.00 4.00 159.26) = 60.735% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.39 +/- 0.15 34.010% * 31.1840% (0.46 4.28 159.82) = 39.243% kept O QD LYS+ 106 - HG3 LYS+ 106 2.33 +/- 0.17 39.914% * 0.0144% (0.05 0.02 131.03) = 0.021% QD LYS+ 99 - HG3 LYS+ 102 7.93 +/- 1.44 0.053% * 0.0705% (0.22 0.02 1.13) = 0.000% T QD LYS+ 102 - HG3 LYS+ 106 8.36 +/- 1.59 0.044% * 0.0577% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 10.74 +/- 2.30 0.008% * 0.2535% (0.80 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 9.76 +/- 1.36 0.011% * 0.1259% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 9.24 +/- 1.19 0.018% * 0.0789% (0.25 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 11.26 +/- 0.58 0.003% * 0.0647% (0.20 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 11.39 +/- 1.42 0.004% * 0.0350% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 11.00 +/- 0.52 0.004% * 0.0304% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 15.71 +/- 1.04 0.000% * 0.2379% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.71 +/- 1.56 0.001% * 0.1666% (0.53 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 15.23 +/- 0.93 0.001% * 0.1059% (0.33 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 16.27 +/- 1.32 0.000% * 0.1573% (0.50 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 15.94 +/- 0.81 0.000% * 0.1356% (0.43 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.97 +/- 0.41 0.004% * 0.0128% (0.04 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 18.77 +/- 0.99 0.000% * 0.2437% (0.77 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 16.95 +/- 1.17 0.000% * 0.1017% (0.32 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 18.89 +/- 0.93 0.000% * 0.2048% (0.65 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 17.58 +/- 0.95 0.000% * 0.1302% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.49 +/- 0.78 0.001% * 0.0396% (0.13 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.92 +/- 1.29 0.001% * 0.0327% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 21.75 +/- 1.44 0.000% * 0.2923% (0.92 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.35 +/- 1.11 0.001% * 0.0237% (0.07 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 16.54 +/- 0.70 0.000% * 0.0546% (0.17 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 18.21 +/- 1.10 0.000% * 0.0890% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 15.89 +/- 1.12 0.000% * 0.0373% (0.12 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 17.40 +/- 1.18 0.000% * 0.0574% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 16.67 +/- 0.98 0.000% * 0.0462% (0.15 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.64 +/- 0.86 0.000% * 0.2063% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 17.44 +/- 0.55 0.000% * 0.0533% (0.17 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.86 +/- 1.29 0.000% * 0.2577% (0.81 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 23.68 +/- 1.57 0.000% * 0.2175% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 22.15 +/- 1.23 0.000% * 0.1459% (0.46 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.11 +/- 1.26 0.000% * 0.2995% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 23.59 +/- 1.31 0.000% * 0.1793% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 23.45 +/- 0.58 0.000% * 0.1770% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.44 +/- 1.49 0.000% * 0.0827% (0.26 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.34 +/- 1.12 0.000% * 0.1793% (0.57 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 19.10 +/- 1.16 0.000% * 0.0392% (0.12 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 24.40 +/- 1.01 0.000% * 0.1667% (0.53 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.98 +/- 0.66 0.000% * 0.0642% (0.20 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 25.77 +/- 1.28 0.000% * 0.1452% (0.46 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 26.02 +/- 0.59 0.000% * 0.1488% (0.47 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.74 +/- 0.68 0.000% * 0.0327% (0.10 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.63 +/- 0.55 0.000% * 0.0890% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.82 +/- 0.91 0.000% * 0.1080% (0.34 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.3: * O T QE LYS+ 102 - HG3 LYS+ 102 2.23 +/- 0.27 99.844% * 97.3207% (1.00 4.00 159.26) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 8.81 +/- 1.22 0.039% * 0.3343% (0.69 0.02 1.13) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 8.71 +/- 1.29 0.063% * 0.0887% (0.18 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 9.82 +/- 1.04 0.023% * 0.2231% (0.46 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 11.93 +/- 2.24 0.008% * 0.4492% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.25 +/- 1.06 0.008% * 0.1660% (0.34 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 10.77 +/- 0.59 0.012% * 0.0609% (0.13 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.54 +/- 1.16 0.001% * 0.2417% (0.50 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 16.07 +/- 0.71 0.001% * 0.2720% (0.56 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.55 +/- 0.93 0.000% * 0.3655% (0.75 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 17.96 +/- 0.74 0.001% * 0.0818% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.58 +/- 0.80 0.000% * 0.3960% (0.81 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.3: * T HA LYS+ 102 - QD LYS+ 102 3.00 +/- 0.75 97.695% * 98.2592% (1.00 5.05 159.26) = 99.999% kept HA1 GLY 109 - HD2 LYS+ 111 7.96 +/- 0.99 2.256% * 0.0495% (0.13 0.02 0.02) = 0.001% HA1 GLY 109 - QD LYS+ 102 19.06 +/- 1.51 0.002% * 0.1894% (0.49 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 17.56 +/- 0.99 0.005% * 0.0821% (0.21 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 21.24 +/- 0.99 0.001% * 0.3250% (0.84 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 14.23 +/- 1.07 0.020% * 0.0195% (0.05 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 16.44 +/- 0.78 0.007% * 0.0456% (0.12 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 18.46 +/- 1.15 0.004% * 0.0441% (0.11 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 20.58 +/- 0.85 0.002% * 0.0658% (0.17 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 22.87 +/- 0.79 0.001% * 0.1017% (0.26 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.66 +/- 0.99 0.002% * 0.0479% (0.12 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.58 +/- 0.99 0.001% * 0.0770% (0.20 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 22.19 +/- 1.18 0.001% * 0.0636% (0.16 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.54 +/- 0.68 0.001% * 0.0983% (0.25 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 25.92 +/- 1.42 0.000% * 0.1744% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.78 +/- 1.40 0.000% * 0.2517% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.55 +/- 0.90 0.000% * 0.0850% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.96 +/- 0.78 0.001% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1239 (1.81, 1.68, 29.29 ppm): 30 chemical-shift based assignments, quality = 0.83, support = 4.84, residual support = 159.4: * O T QB LYS+ 102 - QD LYS+ 102 2.22 +/- 0.32 47.922% * 76.6644% (1.00 4.75 159.26) = 77.451% kept O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.18 51.627% * 20.7173% (0.25 5.18 159.82) = 22.548% kept HG12 ILE 103 - QD LYS+ 102 6.34 +/- 1.26 0.281% * 0.1102% (0.34 0.02 22.53) = 0.001% QB LYS+ 66 - QD LYS+ 65 6.25 +/- 0.37 0.088% * 0.0561% (0.17 0.02 26.66) = 0.000% HB3 GLN 17 - QD LYS+ 65 7.24 +/- 1.08 0.058% * 0.0397% (0.12 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.72 +/- 1.58 0.006% * 0.1572% (0.49 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.49 +/- 0.77 0.009% * 0.0779% (0.24 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.56 +/- 0.88 0.001% * 0.3117% (0.97 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.91 +/- 0.71 0.001% * 0.0788% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.93 +/- 0.75 0.004% * 0.0130% (0.04 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.71 +/- 1.10 0.000% * 0.2218% (0.69 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.61 +/- 1.00 0.000% * 0.3165% (0.98 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.58 +/- 1.57 0.000% * 0.2981% (0.92 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 13.08 +/- 1.00 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 18.05 +/- 0.95 0.000% * 0.0753% (0.23 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.65 +/- 1.07 0.000% * 0.0397% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.24 +/- 0.63 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.83 +/- 0.50 0.000% * 0.0828% (0.26 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.47 +/- 1.07 0.000% * 0.1572% (0.49 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.95 +/- 0.98 0.000% * 0.0844% (0.26 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.01 +/- 0.94 0.000% * 0.0816% (0.25 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 20.75 +/- 1.12 0.000% * 0.0498% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.01 +/- 0.82 0.000% * 0.0288% (0.09 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.78 +/- 1.27 0.000% * 0.0130% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.30 +/- 1.46 0.000% * 0.0411% (0.13 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 25.19 +/- 0.80 0.000% * 0.0815% (0.25 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.30 +/- 1.01 0.000% * 0.0278% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 25.09 +/- 1.54 0.000% * 0.0498% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 20.45 +/- 1.08 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 27.00 +/- 0.68 0.000% * 0.0411% (0.13 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.3: * O T HG2 LYS+ 102 - QD LYS+ 102 2.22 +/- 0.12 96.629% * 95.3732% (1.00 4.42 159.26) = 99.998% kept QB ALA 61 - QD LYS+ 65 5.27 +/- 0.85 2.412% * 0.0573% (0.13 0.02 0.02) = 0.002% QG LYS+ 66 - QD LYS+ 65 5.53 +/- 0.92 0.606% * 0.0945% (0.22 0.02 26.66) = 0.001% QB ALA 110 - HD2 LYS+ 111 6.46 +/- 0.43 0.197% * 0.0348% (0.08 0.02 9.11) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.53 +/- 0.67 0.035% * 0.0903% (0.21 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.20 +/- 1.18 0.008% * 0.3453% (0.80 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.35 +/- 1.04 0.025% * 0.0749% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.15 +/- 0.46 0.021% * 0.0749% (0.17 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.33 +/- 0.86 0.045% * 0.0281% (0.07 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.30 +/- 1.09 0.001% * 0.4227% (0.98 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 16.53 +/- 1.79 0.001% * 0.2962% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 16.43 +/- 1.16 0.001% * 0.2962% (0.69 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 14.28 +/- 0.96 0.002% * 0.1068% (0.25 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.17 +/- 0.84 0.002% * 0.0873% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.31 +/- 1.56 0.000% * 0.3453% (0.80 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 14.69 +/- 0.79 0.001% * 0.0873% (0.20 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 18.99 +/- 1.09 0.000% * 0.3740% (0.87 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.55 +/- 0.62 0.003% * 0.0281% (0.07 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.75 +/- 1.06 0.001% * 0.1075% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 12.62 +/- 0.78 0.003% * 0.0272% (0.06 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 13.46 +/- 0.57 0.002% * 0.0272% (0.06 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.51 +/- 0.92 0.000% * 0.2269% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.92 +/- 0.47 0.001% * 0.0593% (0.14 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.31 +/- 1.21 0.000% * 0.1331% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 15.18 +/- 0.80 0.001% * 0.0336% (0.08 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.89 +/- 1.13 0.001% * 0.0272% (0.06 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 19.53 +/- 1.05 0.000% * 0.1471% (0.34 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 18.41 +/- 0.78 0.000% * 0.0978% (0.23 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 19.98 +/- 1.60 0.000% * 0.1075% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 20.23 +/- 1.13 0.000% * 0.1075% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 20.83 +/- 0.88 0.000% * 0.0903% (0.21 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 21.23 +/- 1.15 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.62 +/- 1.17 0.000% * 0.1105% (0.26 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 23.69 +/- 1.88 0.000% * 0.1127% (0.26 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 21.97 +/- 0.94 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 23.80 +/- 1.39 0.000% * 0.1090% (0.25 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 21.17 +/- 1.37 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 23.89 +/- 1.28 0.000% * 0.0385% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 27.15 +/- 1.08 0.000% * 0.0281% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.02 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.81, support = 4.07, residual support = 159.4: * O T HG3 LYS+ 102 - QD LYS+ 102 2.49 +/- 0.11 43.649% * 75.2863% (1.00 4.00 159.26) = 74.732% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.39 +/- 0.15 55.729% * 19.9364% (0.25 4.28 159.82) = 25.266% kept HB2 LYS+ 112 - HD2 LYS+ 111 5.92 +/- 0.64 0.294% * 0.0975% (0.26 0.02 25.17) = 0.001% QB LEU 98 - QD LYS+ 102 6.46 +/- 0.77 0.200% * 0.1284% (0.34 0.02 0.89) = 0.001% T HG3 LYS+ 106 - QD LYS+ 102 8.36 +/- 1.59 0.070% * 0.3561% (0.95 0.02 0.02) = 0.001% HG LEU 98 - QD LYS+ 102 9.10 +/- 1.08 0.026% * 0.1047% (0.28 0.02 0.89) = 0.000% HB VAL 42 - QD LYS+ 102 14.03 +/- 0.90 0.001% * 0.3690% (0.98 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.56 +/- 0.91 0.010% * 0.0405% (0.11 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.90 +/- 0.81 0.004% * 0.0933% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 16.27 +/- 1.32 0.001% * 0.3561% (0.95 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 17.26 +/- 0.93 0.000% * 0.3756% (1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.13 +/- 1.11 0.001% * 0.1413% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.49 +/- 0.78 0.001% * 0.0931% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 14.78 +/- 1.07 0.001% * 0.0949% (0.25 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 13.61 +/- 1.06 0.002% * 0.0577% (0.15 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.17 +/- 0.89 0.004% * 0.0188% (0.05 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 17.64 +/- 1.46 0.000% * 0.0745% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.12 +/- 1.53 0.000% * 0.3731% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 18.21 +/- 1.10 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.24 +/- 1.52 0.000% * 0.1548% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 13.77 +/- 1.13 0.002% * 0.0147% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 18.34 +/- 0.87 0.000% * 0.0943% (0.25 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 15.89 +/- 0.85 0.001% * 0.0369% (0.10 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 18.99 +/- 0.73 0.000% * 0.0965% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.86 +/- 1.29 0.000% * 0.3690% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.67 +/- 0.92 0.001% * 0.0391% (0.10 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 23.46 +/- 1.84 0.000% * 0.2283% (0.61 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.43 +/- 0.63 0.000% * 0.0325% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.74 +/- 0.68 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.00 +/- 0.87 0.000% * 0.0265% (0.07 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.19 +/- 0.93 0.000% * 0.0357% (0.09 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 18.91 +/- 0.74 0.000% * 0.0336% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.05 +/- 1.05 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.30 +/- 0.94 0.000% * 0.0982% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 23.68 +/- 1.57 0.000% * 0.0984% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 23.45 +/- 0.58 0.000% * 0.0965% (0.26 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.63 +/- 1.26 0.000% * 0.0274% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.34 +/- 1.12 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.48 +/- 0.57 0.000% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.84 +/- 0.80 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.82 +/- 0.91 0.000% * 0.0931% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 32.25 +/- 0.93 0.000% * 0.0597% (0.16 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.3: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.02 99.961% * 98.5454% (1.00 4.00 159.26) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 8.59 +/- 1.13 0.031% * 0.3385% (0.69 0.02 1.13) = 0.000% T QE LYS+ 38 - QD LYS+ 102 11.35 +/- 1.95 0.007% * 0.4548% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 15.12 +/- 0.60 0.001% * 0.0855% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 21.19 +/- 1.45 0.000% * 0.1288% (0.26 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 20.72 +/- 1.02 0.000% * 0.1150% (0.23 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 21.19 +/- 0.87 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.97 +/- 0.71 0.000% * 0.1245% (0.25 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 29.78 +/- 0.88 0.000% * 0.1189% (0.24 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.3: * T HA LYS+ 102 - QE LYS+ 102 3.21 +/- 0.21 99.666% * 97.7139% (1.00 5.05 159.26) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 8.71 +/- 0.54 0.268% * 0.2639% (0.68 0.02 1.13) = 0.001% T HA LYS+ 102 - QE LYS+ 38 12.00 +/- 1.19 0.046% * 0.0886% (0.23 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.08 +/- 0.51 0.003% * 0.2204% (0.57 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.15 +/- 1.22 0.003% * 0.1883% (0.49 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.29 +/- 0.61 0.001% * 0.3232% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 19.57 +/- 0.63 0.002% * 0.1284% (0.33 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.44 +/- 0.50 0.004% * 0.0522% (0.13 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.67 +/- 0.26 0.001% * 0.0740% (0.19 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.78 +/- 0.56 0.001% * 0.0766% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 23.88 +/- 0.45 0.001% * 0.1183% (0.31 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 26.05 +/- 1.07 0.000% * 0.1735% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.81 +/- 1.05 0.000% * 0.2503% (0.65 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 28.15 +/- 0.39 0.000% * 0.1707% (0.44 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.52 +/- 0.25 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 27.11 +/- 0.69 0.000% * 0.0431% (0.11 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 30.58 +/- 0.16 0.000% * 0.0397% (0.10 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.30 +/- 0.37 0.000% * 0.0573% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.3: * T QB LYS+ 102 - QE LYS+ 102 2.80 +/- 0.37 96.930% * 95.6461% (1.00 4.75 159.26) = 99.994% kept T QB LYS+ 102 - QE LYS+ 99 6.90 +/- 1.13 1.026% * 0.2748% (0.68 0.02 1.13) = 0.003% HG12 ILE 103 - QE LYS+ 102 6.45 +/- 0.70 0.942% * 0.1374% (0.34 0.02 22.53) = 0.001% HB2 LEU 71 - QE LYS+ 99 8.10 +/- 0.72 0.260% * 0.2652% (0.66 0.02 0.02) = 0.001% T HB VAL 41 - QE LYS+ 99 7.04 +/- 0.65 0.500% * 0.1337% (0.33 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 99 9.38 +/- 0.46 0.097% * 0.0937% (0.23 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 10.01 +/- 1.78 0.086% * 0.0922% (0.23 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 102 11.09 +/- 1.22 0.037% * 0.1961% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.74 +/- 0.51 0.037% * 0.1887% (0.47 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.66 +/- 0.44 0.009% * 0.2693% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 11.70 +/- 0.63 0.025% * 0.0890% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 15.05 +/- 0.57 0.006% * 0.3888% (0.97 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.86 +/- 0.31 0.021% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.97 +/- 0.78 0.004% * 0.1337% (0.33 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.47 +/- 0.77 0.001% * 0.2768% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.27 +/- 0.61 0.001% * 0.3949% (0.98 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 14.92 +/- 0.83 0.006% * 0.0424% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.78 +/- 1.30 0.001% * 0.3719% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.35 +/- 0.53 0.001% * 0.2536% (0.63 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 14.66 +/- 0.85 0.006% * 0.0315% (0.08 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.81 +/- 0.85 0.002% * 0.0634% (0.16 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 19.87 +/- 0.82 0.001% * 0.0904% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.01 +/- 0.71 0.000% * 0.1961% (0.49 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 20.24 +/- 1.17 0.001% * 0.0449% (0.11 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 21.61 +/- 0.92 0.001% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 25.24 +/- 1.33 0.000% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 24.13 +/- 0.60 0.000% * 0.0424% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 28.08 +/- 0.44 0.000% * 0.0851% (0.21 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 23.75 +/- 1.08 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.76 +/- 0.30 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.967, support = 4.22, residual support = 148.7: * O T HG2 LYS+ 102 - QE LYS+ 102 3.09 +/- 0.34 70.355% * 79.6412% (1.00 4.42 159.26) = 92.671% kept HG LEU 40 - QE LYS+ 99 4.05 +/- 1.09 28.418% * 15.5852% (0.55 1.59 14.66) = 7.325% kept T HG2 LYS+ 102 - QE LYS+ 99 8.21 +/- 1.38 0.355% * 0.2456% (0.68 0.02 1.13) = 0.001% HG LEU 67 - QE LYS+ 99 8.20 +/- 1.10 0.320% * 0.1687% (0.47 0.02 0.02) = 0.001% HB3 LEU 67 - QE LYS+ 99 7.98 +/- 0.93 0.305% * 0.1687% (0.47 0.02 0.02) = 0.001% HG LEU 73 - QE LYS+ 99 10.88 +/- 0.51 0.039% * 0.2407% (0.67 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.93 +/- 0.84 0.021% * 0.2883% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 12.10 +/- 1.05 0.026% * 0.2130% (0.59 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 11.48 +/- 2.27 0.054% * 0.0824% (0.23 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.61 +/- 0.68 0.004% * 0.3529% (0.98 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 12.27 +/- 0.49 0.018% * 0.0660% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 12.34 +/- 0.60 0.018% * 0.0612% (0.17 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.39 +/- 0.40 0.007% * 0.1292% (0.36 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.61 +/- 0.65 0.004% * 0.1966% (0.55 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 17.38 +/- 1.32 0.003% * 0.2473% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 17.21 +/- 0.74 0.002% * 0.2473% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.84 +/- 1.35 0.002% * 0.2883% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 14.24 +/- 1.07 0.008% * 0.0612% (0.17 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.19 +/- 0.20 0.005% * 0.0808% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.75 +/- 0.88 0.001% * 0.3123% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.27 +/- 1.27 0.006% * 0.0566% (0.16 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 16.45 +/- 0.98 0.004% * 0.0898% (0.25 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.07 +/- 1.16 0.004% * 0.0566% (0.16 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.52 +/- 1.00 0.002% * 0.1111% (0.31 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.98 +/- 0.59 0.001% * 0.1894% (0.53 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 17.03 +/- 1.14 0.003% * 0.0612% (0.17 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.27 +/- 0.55 0.002% * 0.0758% (0.21 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 19.38 +/- 1.06 0.001% * 0.1228% (0.34 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 18.97 +/- 0.86 0.001% * 0.0838% (0.23 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.10 +/- 1.44 0.002% * 0.0715% (0.20 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.55 +/- 1.42 0.001% * 0.0898% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 20.57 +/- 0.86 0.001% * 0.0898% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 17.06 +/- 0.71 0.003% * 0.0206% (0.06 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.34 +/- 0.55 0.001% * 0.0434% (0.12 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 19.94 +/- 0.62 0.001% * 0.0206% (0.06 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.46 +/- 0.69 0.000% * 0.0660% (0.18 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.04 +/- 1.03 0.001% * 0.0281% (0.08 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 23.99 +/- 0.38 0.000% * 0.0254% (0.07 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 26.04 +/- 1.06 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.3: * O T HG3 LYS+ 102 - QE LYS+ 102 2.23 +/- 0.27 99.249% * 92.3401% (1.00 4.00 159.26) = 99.999% kept QB LEU 98 - QE LYS+ 102 6.70 +/- 0.39 0.206% * 0.1575% (0.34 0.02 0.89) = 0.000% T HG3 LYS+ 106 - QE LYS+ 102 8.71 +/- 1.29 0.062% * 0.4367% (0.95 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.62 +/- 0.28 0.203% * 0.1074% (0.23 0.02 15.76) = 0.000% HB VAL 42 - QE LYS+ 99 8.27 +/- 0.65 0.050% * 0.3086% (0.67 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 8.81 +/- 1.22 0.039% * 0.3149% (0.68 0.02 1.13) = 0.000% HG LEU 98 - QE LYS+ 99 7.92 +/- 0.50 0.076% * 0.0875% (0.19 0.02 15.76) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 10.77 +/- 0.59 0.012% * 0.2979% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 9.46 +/- 0.54 0.023% * 0.1284% (0.28 0.02 0.89) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.25 +/- 1.06 0.008% * 0.2979% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 9.82 +/- 1.04 0.023% * 0.1000% (0.22 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 13.31 +/- 0.52 0.003% * 0.3142% (0.68 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 11.93 +/- 2.24 0.008% * 0.1057% (0.23 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.61 +/- 0.52 0.002% * 0.4526% (0.98 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 11.65 +/- 1.01 0.010% * 0.0623% (0.13 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.54 +/- 1.16 0.001% * 0.4367% (0.95 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.79 +/- 0.67 0.011% * 0.0361% (0.08 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 17.47 +/- 0.55 0.001% * 0.4607% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 16.07 +/- 0.71 0.001% * 0.3086% (0.67 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 14.89 +/- 0.89 0.001% * 0.1733% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 16.92 +/- 1.96 0.001% * 0.1910% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.50 +/- 0.51 0.001% * 0.1036% (0.22 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 16.30 +/- 2.73 0.002% * 0.0641% (0.14 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 16.29 +/- 0.42 0.001% * 0.1182% (0.26 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.58 +/- 0.76 0.003% * 0.0294% (0.06 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.14 +/- 0.28 0.001% * 0.1055% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 21.22 +/- 0.58 0.000% * 0.3121% (0.68 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.62 +/- 0.52 0.000% * 0.1294% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 17.96 +/- 0.74 0.000% * 0.1000% (0.22 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 18.46 +/- 1.27 0.000% * 0.0914% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.48 +/- 1.20 0.000% * 0.1898% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.58 +/- 1.34 0.000% * 0.4576% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.58 +/- 0.80 0.000% * 0.4526% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 23.87 +/- 1.88 0.000% * 0.2800% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.09 +/- 0.50 0.001% * 0.0486% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.55 +/- 0.93 0.000% * 0.1036% (0.22 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 17.77 +/- 1.19 0.001% * 0.0209% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.26 +/- 0.62 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 20.03 +/- 0.62 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 21.94 +/- 0.35 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.20 +/- 0.49 0.000% * 0.1048% (0.23 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.23 +/- 0.50 0.000% * 0.0434% (0.09 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.776, support = 4.06, residual support = 167.4: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.02 32.078% * 70.7392% (1.00 4.00 159.26) = 73.084% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 34.953% * 12.4978% (0.15 4.65 171.55) = 14.069% kept O QD LYS+ 38 - QE LYS+ 38 2.11 +/- 0.02 32.867% * 12.1357% (0.18 3.74 209.31) = 12.846% kept QD LYS+ 38 - QE LYS+ 99 7.08 +/- 0.68 0.028% * 0.1931% (0.55 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 8.59 +/- 1.13 0.010% * 0.2412% (0.68 0.02 1.13) = 0.000% T QD LYS+ 106 - QE LYS+ 102 8.09 +/- 1.19 0.020% * 0.0882% (0.25 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 10.73 +/- 2.04 0.004% * 0.2832% (0.80 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.56 +/- 1.09 0.010% * 0.0787% (0.22 0.02 1.13) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 9.70 +/- 1.01 0.004% * 0.1269% (0.36 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 7.48 +/- 0.67 0.020% * 0.0180% (0.05 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 11.35 +/- 1.95 0.002% * 0.0810% (0.23 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.09 +/- 0.65 0.002% * 0.0601% (0.17 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 13.93 +/- 0.75 0.000% * 0.2227% (0.63 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 12.86 +/- 0.45 0.001% * 0.0992% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 15.05 +/- 1.05 0.000% * 0.1861% (0.53 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 15.12 +/- 0.60 0.000% * 0.1366% (0.39 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 16.88 +/- 0.89 0.000% * 0.2288% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.55 +/- 0.59 0.000% * 0.1454% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 20.53 +/- 0.99 0.000% * 0.3265% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 18.32 +/- 0.54 0.000% * 0.1560% (0.44 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 21.19 +/- 1.45 0.000% * 0.2430% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.10 +/- 0.51 0.000% * 0.2282% (0.65 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.73 +/- 1.23 0.000% * 0.3346% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 21.07 +/- 1.36 0.000% * 0.2002% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 21.19 +/- 0.87 0.000% * 0.1657% (0.47 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.31 +/- 0.64 0.000% * 0.1366% (0.39 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.97 +/- 0.71 0.000% * 0.2002% (0.57 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.29 +/- 0.28 0.000% * 0.0333% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 18.96 +/- 1.05 0.000% * 0.0426% (0.12 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.19 +/- 1.08 0.000% * 0.0202% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 20.72 +/- 1.02 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 21.21 +/- 0.84 0.000% * 0.0524% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 22.70 +/- 0.97 0.000% * 0.0747% (0.21 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.61 +/- 0.45 0.000% * 0.0766% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.49 +/- 0.55 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 29.78 +/- 0.88 0.000% * 0.0556% (0.16 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.02, 3.02, 42.50 ppm): 3 diagonal assignments: * QE LYS+ 102 - QE LYS+ 102 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.21) kept Peak 1250 (4.28, 4.28, 62.30 ppm): 2 diagonal assignments: * HA ILE 103 - HA ILE 103 (1.00) kept HA THR 39 - HA THR 39 (0.24) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 26 chemical-shift based assignments, quality = 0.639, support = 5.8, residual support = 138.2: * O T HB ILE 103 - HA ILE 103 2.95 +/- 0.03 19.989% * 80.1546% (1.00 5.66 138.23) = 54.943% kept O T HG12 ILE 103 - HA ILE 103 2.31 +/- 0.26 78.424% * 16.7526% (0.20 5.98 138.23) = 45.052% kept QB LYS+ 106 - HA ILE 103 6.03 +/- 0.42 0.302% * 0.2267% (0.80 0.02 0.02) = 0.002% HB3 ASP- 105 - HA ILE 103 6.60 +/- 0.10 0.158% * 0.2807% (0.99 0.02 6.04) = 0.002% HB3 LYS+ 38 - HA THR 39 4.81 +/- 0.14 1.078% * 0.0233% (0.08 0.02 15.29) = 0.001% QB LYS+ 33 - HA THR 39 8.85 +/- 0.58 0.029% * 0.0885% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 11.54 +/- 0.72 0.006% * 0.0933% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.14 +/- 0.31 0.002% * 0.2679% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 13.15 +/- 0.25 0.003% * 0.0927% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 13.19 +/- 0.65 0.003% * 0.0706% (0.25 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.26 +/- 0.44 0.002% * 0.0936% (0.33 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 18.29 +/- 0.68 0.000% * 0.2540% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 18.36 +/- 0.25 0.000% * 0.2365% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.38 +/- 0.47 0.001% * 0.0749% (0.26 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 19.62 +/- 0.79 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 13.01 +/- 0.69 0.002% * 0.0185% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 19.03 +/- 0.27 0.000% * 0.1063% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 19.55 +/- 0.45 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.63 +/- 0.38 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 19.40 +/- 0.83 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 27.31 +/- 0.48 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.03 +/- 0.28 0.000% * 0.0781% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.69 +/- 0.77 0.000% * 0.0839% (0.30 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.90 +/- 0.39 0.000% * 0.0351% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 30.71 +/- 0.49 0.000% * 0.0933% (0.33 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.66 +/- 0.39 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.928, support = 5.33, residual support = 138.2: * O T QG2 ILE 103 - HA ILE 103 2.72 +/- 0.08 71.185% * 69.9054% (1.00 5.39 138.23) = 87.010% kept T QD1 ILE 103 - HA ILE 103 3.33 +/- 0.46 26.024% * 28.5279% (0.45 4.91 138.23) = 12.981% kept QD2 LEU 40 - HA ILE 103 5.20 +/- 0.33 1.541% * 0.2503% (0.97 0.02 0.02) = 0.007% QD2 LEU 40 - HA THR 39 5.75 +/- 0.15 0.786% * 0.0827% (0.32 0.02 24.35) = 0.001% QD2 LEU 71 - HA THR 39 6.98 +/- 0.57 0.294% * 0.0485% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.05 +/- 0.44 0.110% * 0.0840% (0.32 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.32 +/- 0.64 0.025% * 0.2542% (0.98 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 11.88 +/- 0.35 0.010% * 0.0857% (0.33 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.99 +/- 0.30 0.006% * 0.1468% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.03 +/- 0.41 0.004% * 0.1066% (0.41 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.32 +/- 0.84 0.008% * 0.0384% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.50 +/- 0.40 0.001% * 0.2542% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 15.19 +/- 0.18 0.002% * 0.0721% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.20 +/- 0.35 0.001% * 0.0840% (0.32 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.90 +/- 0.39 0.002% * 0.0238% (0.09 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.27 +/- 0.35 0.001% * 0.0352% (0.14 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.621, support = 5.12, residual support = 138.2: * T QD1 ILE 103 - HA ILE 103 3.33 +/- 0.46 26.025% * 76.1514% (0.92 4.91 138.23) = 55.194% kept O T QG2 ILE 103 - HA ILE 103 2.72 +/- 0.08 71.188% * 22.5983% (0.25 5.39 138.23) = 44.802% kept QD2 LEU 40 - HA ILE 103 5.20 +/- 0.33 1.541% * 0.0519% (0.15 0.02 0.02) = 0.002% QD2 LEU 71 - HA THR 39 6.98 +/- 0.57 0.294% * 0.0928% (0.28 0.02 0.02) = 0.001% QD2 LEU 40 - HA THR 39 5.75 +/- 0.15 0.786% * 0.0171% (0.05 0.02 24.35) = 0.000% QD1 LEU 67 - HA THR 39 8.05 +/- 0.44 0.110% * 0.0195% (0.06 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.99 +/- 0.30 0.006% * 0.2809% (0.84 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.32 +/- 0.64 0.025% * 0.0589% (0.18 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.32 +/- 0.84 0.008% * 0.1026% (0.30 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 15.19 +/- 0.18 0.002% * 0.3355% (1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 11.88 +/- 0.35 0.010% * 0.0277% (0.08 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.90 +/- 0.39 0.002% * 0.1108% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.50 +/- 0.40 0.001% * 0.1147% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.20 +/- 0.35 0.001% * 0.0379% (0.11 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 138.2: * O T HA ILE 103 - HB ILE 103 2.95 +/- 0.03 99.956% * 97.5596% (1.00 5.66 138.23) = 100.000% kept HA ASP- 44 - HB ILE 103 13.52 +/- 0.44 0.011% * 0.3260% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 14.93 +/- 0.56 0.006% * 0.3378% (0.98 0.02 0.02) = 0.000% T HA THR 39 - HB ILE 103 14.26 +/- 0.44 0.008% * 0.2503% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 12.76 +/- 0.47 0.016% * 0.0958% (0.28 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.25 +/- 0.54 0.001% * 0.3378% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 22.19 +/- 0.45 0.001% * 0.2760% (0.80 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.33 +/- 0.41 0.001% * 0.1064% (0.31 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.87 +/- 0.44 0.000% * 0.2090% (0.61 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 32.69 +/- 2.26 0.000% * 0.3182% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 26.36 +/- 1.06 0.000% * 0.0767% (0.22 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 31.21 +/- 1.68 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.86, 1.86, 38.31 ppm): 1 diagonal assignment: * HB ILE 103 - HB ILE 103 (1.00) kept Peak 1256 (0.98, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 4.92, residual support = 138.2: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 56.841% * 69.3942% (1.00 4.99 138.23) = 75.647% kept O T QD1 ILE 103 - HB ILE 103 2.27 +/- 0.34 43.128% * 29.4429% (0.45 4.72 138.23) = 24.353% kept QD2 LEU 40 - HB ILE 103 7.53 +/- 0.33 0.028% * 0.2684% (0.97 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.42 +/- 0.64 0.001% * 0.2727% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.33 +/- 0.33 0.000% * 0.1575% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.16 +/- 0.55 0.000% * 0.1144% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.28 +/- 0.48 0.000% * 0.2727% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 16.41 +/- 0.28 0.000% * 0.0773% (0.28 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1257 (0.96, 1.86, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.739, support = 4.8, residual support = 138.2: * O T QD1 ILE 103 - HB ILE 103 2.27 +/- 0.34 43.128% * 77.1060% (0.92 4.72 138.23) = 72.664% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 56.842% * 22.0083% (0.25 4.99 138.23) = 27.336% kept QD2 LEU 40 - HB ILE 103 7.53 +/- 0.33 0.028% * 0.0546% (0.15 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.33 +/- 0.33 0.000% * 0.2955% (0.84 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 16.41 +/- 0.28 0.000% * 0.3530% (1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.42 +/- 0.64 0.001% * 0.0620% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.28 +/- 0.48 0.000% * 0.1207% (0.34 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 138.2: * O T HA ILE 103 - QG2 ILE 103 2.72 +/- 0.08 99.903% * 97.4400% (1.00 5.39 138.23) = 100.000% kept HA ASP- 44 - QG2 ILE 103 9.99 +/- 0.42 0.042% * 0.3420% (0.95 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 12.47 +/- 0.42 0.011% * 0.3544% (0.98 0.02 0.02) = 0.000% T HA THR 39 - QG2 ILE 103 11.88 +/- 0.35 0.015% * 0.2625% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 11.28 +/- 0.34 0.020% * 0.1005% (0.28 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.32 +/- 0.43 0.003% * 0.3544% (0.98 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.37 +/- 0.39 0.003% * 0.1116% (0.31 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 18.32 +/- 0.36 0.001% * 0.2895% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 21.00 +/- 0.35 0.000% * 0.2193% (0.61 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 27.07 +/- 1.82 0.000% * 0.3337% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 21.54 +/- 0.96 0.000% * 0.0805% (0.22 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 25.75 +/- 1.41 0.000% * 0.1116% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 4.99, residual support = 138.1: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.01 73.650% * 96.8514% (1.00 4.99 138.23) = 99.912% kept QB LYS+ 106 - QG2 ILE 103 2.82 +/- 0.38 17.152% * 0.3109% (0.80 0.02 0.02) = 0.075% O T HG12 ILE 103 - QG2 ILE 103 3.06 +/- 0.19 8.445% * 0.0768% (0.20 0.02 138.23) = 0.009% HB3 ASP- 105 - QG2 ILE 103 4.58 +/- 0.26 0.749% * 0.3848% (0.99 0.02 6.04) = 0.004% QB LYS+ 33 - QG2 ILE 103 14.04 +/- 0.32 0.001% * 0.3672% (0.95 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 14.16 +/- 0.63 0.001% * 0.3482% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 15.23 +/- 0.30 0.001% * 0.3243% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.48 +/- 0.56 0.001% * 0.0968% (0.25 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.71 +/- 0.35 0.001% * 0.1457% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.67 +/- 0.75 0.000% * 0.3874% (1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 15.72 +/- 0.45 0.000% * 0.1596% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.50 +/- 0.37 0.000% * 0.1596% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 21.87 +/- 0.48 0.000% * 0.3874% (1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.91, residual support = 138.2: * T HA ILE 103 - QD1 ILE 103 3.33 +/- 0.46 99.194% * 97.1946% (0.92 4.91 138.23) = 99.998% kept HA ASP- 44 - QD1 ILE 103 10.09 +/- 0.75 0.150% * 0.3748% (0.87 0.02 0.02) = 0.001% HA SER 85 - QD1 ILE 103 10.52 +/- 0.42 0.137% * 0.3883% (0.90 0.02 0.02) = 0.001% HA ASP- 86 - QD1 ILE 103 8.76 +/- 0.56 0.434% * 0.1102% (0.26 0.02 0.02) = 0.000% T HA THR 39 - QD1 ILE 103 12.32 +/- 0.84 0.042% * 0.2877% (0.67 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.21 +/- 0.46 0.021% * 0.3883% (0.90 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 16.51 +/- 0.45 0.008% * 0.3172% (0.74 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 16.05 +/- 0.87 0.010% * 0.1223% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 21.04 +/- 0.78 0.002% * 0.2403% (0.56 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 27.00 +/- 1.90 0.000% * 0.3657% (0.85 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 21.42 +/- 1.15 0.002% * 0.0882% (0.21 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.62 +/- 1.40 0.001% * 0.1223% (0.28 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.784, support = 4.7, residual support = 138.2: * O T HB ILE 103 - QD1 ILE 103 2.27 +/- 0.34 43.485% * 81.4913% (0.92 4.72 138.23) = 81.226% kept O T HG12 ILE 103 - QD1 ILE 103 2.14 +/- 0.02 51.831% * 15.7777% (0.18 4.62 138.23) = 18.744% kept QB LYS+ 106 - QD1 ILE 103 4.05 +/- 0.86 4.582% * 0.2764% (0.74 0.02 0.02) = 0.029% HB3 ASP- 105 - QD1 ILE 103 7.05 +/- 0.92 0.097% * 0.3421% (0.91 0.02 6.04) = 0.001% HB3 GLN 90 - QD1 ILE 103 12.95 +/- 0.73 0.001% * 0.3096% (0.83 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.01 +/- 0.69 0.001% * 0.3265% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.40 +/- 0.29 0.001% * 0.2883% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.56 +/- 0.91 0.001% * 0.0861% (0.23 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.58 +/- 0.90 0.000% * 0.1295% (0.35 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 19.04 +/- 1.02 0.000% * 0.3444% (0.92 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.86 +/- 0.89 0.000% * 0.1419% (0.38 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 18.30 +/- 0.92 0.000% * 0.1419% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 22.40 +/- 1.06 0.000% * 0.3444% (0.92 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 218.0: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.942% * 99.1464% (0.87 5.98 217.98) = 100.000% kept QG2 VAL 108 - HA LEU 104 11.32 +/- 0.23 0.036% * 0.3690% (0.96 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 14.20 +/- 0.23 0.009% * 0.2165% (0.56 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.85 +/- 0.66 0.011% * 0.0670% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 21.29 +/- 0.46 0.001% * 0.2012% (0.52 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 218.0: * O T HB3 LEU 104 - HA LEU 104 2.50 +/- 0.03 99.948% * 97.9440% (0.76 5.31 217.98) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.40 +/- 0.35 0.036% * 0.4663% (0.96 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 13.13 +/- 0.45 0.005% * 0.4789% (0.99 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 13.34 +/- 0.38 0.004% * 0.4789% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.05 +/- 0.40 0.005% * 0.1986% (0.41 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 15.37 +/- 0.38 0.002% * 0.4333% (0.89 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.8, residual support = 218.0: * O T HG LEU 104 - HA LEU 104 3.32 +/- 0.31 99.050% * 98.3852% (1.00 5.80 217.98) = 99.998% kept HD2 LYS+ 121 - HA LEU 104 8.00 +/- 1.07 0.721% * 0.1046% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 121 - HA LEU 104 9.61 +/- 0.44 0.200% * 0.3390% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HA LEU 104 16.59 +/- 0.57 0.007% * 0.3323% (0.98 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 16.51 +/- 0.61 0.008% * 0.2329% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.00 +/- 0.46 0.002% * 0.3272% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 17.33 +/- 1.26 0.006% * 0.1272% (0.37 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.22 +/- 0.48 0.004% * 0.0671% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.03 +/- 0.48 0.002% * 0.0845% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 218.0: * T QD1 LEU 104 - HA LEU 104 3.57 +/- 0.05 99.686% * 98.6497% (0.96 5.31 217.98) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.36 +/- 0.33 0.172% * 0.1584% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.38 +/- 0.30 0.036% * 0.2945% (0.76 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 104 12.40 +/- 0.44 0.058% * 0.1584% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 16.07 +/- 0.37 0.012% * 0.3343% (0.87 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 13.88 +/- 0.26 0.029% * 0.0961% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.07 +/- 0.83 0.006% * 0.3086% (0.80 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.77, residual support = 218.0: * T QD2 LEU 104 - HA LEU 104 2.03 +/- 0.38 99.725% * 98.9490% (1.00 5.77 217.98) = 100.000% kept T QD1 LEU 98 - HA LEU 104 6.20 +/- 0.35 0.210% * 0.1058% (0.31 0.02 6.33) = 0.000% T QG1 VAL 41 - HA LEU 104 8.03 +/- 0.26 0.044% * 0.0678% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.57 +/- 0.60 0.019% * 0.1169% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 16.59 +/- 0.88 0.001% * 0.3308% (0.96 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 15.52 +/- 0.83 0.001% * 0.1941% (0.56 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.52 +/- 0.75 0.000% * 0.2355% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 1 structures by 0.01 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 218.0: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.984% * 99.1536% (0.87 5.98 217.98) = 100.000% kept HA TRP 87 - HB2 LEU 104 13.46 +/- 0.36 0.013% * 0.1490% (0.39 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 17.82 +/- 0.38 0.002% * 0.2283% (0.60 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 21.74 +/- 0.90 0.001% * 0.2540% (0.66 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 26.43 +/- 1.64 0.000% * 0.2150% (0.56 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 5.36, residual support = 218.0: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.972% * 97.9638% (0.66 5.36 217.98) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.19 +/- 0.34 0.022% * 0.4618% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 11.08 +/- 0.37 0.002% * 0.4743% (0.86 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.35 +/- 0.51 0.002% * 0.1967% (0.36 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 12.01 +/- 0.42 0.001% * 0.4743% (0.86 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 12.99 +/- 0.42 0.001% * 0.4291% (0.78 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.94, residual support = 218.0: * O T HG LEU 104 - HB2 LEU 104 2.36 +/- 0.22 99.784% * 98.4221% (0.87 5.94 217.98) = 100.000% kept HD2 LYS+ 121 - HB2 LEU 104 7.41 +/- 1.27 0.161% * 0.1022% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 LEU 104 8.73 +/- 0.51 0.048% * 0.3313% (0.87 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.42 +/- 0.61 0.002% * 0.2275% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.99 +/- 0.59 0.001% * 0.3247% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 15.18 +/- 1.27 0.002% * 0.1243% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.51 +/- 0.51 0.001% * 0.3197% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 16.30 +/- 0.53 0.001% * 0.0656% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.18 +/- 0.43 0.001% * 0.0826% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.837, support = 5.36, residual support = 218.0: * O T QD1 LEU 104 - HB2 LEU 104 2.66 +/- 0.04 99.835% * 98.6628% (0.84 5.36 217.98) = 100.000% kept T QD1 LEU 63 - HB2 LEU 104 8.30 +/- 0.35 0.112% * 0.1569% (0.36 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 104 10.44 +/- 0.49 0.029% * 0.1569% (0.36 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.99 +/- 0.31 0.012% * 0.2917% (0.66 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 15.11 +/- 0.44 0.003% * 0.3310% (0.75 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 12.87 +/- 0.38 0.008% * 0.0952% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 16.60 +/- 0.84 0.002% * 0.3056% (0.69 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.92, residual support = 218.0: * O T QD2 LEU 104 - HB2 LEU 104 3.06 +/- 0.25 94.650% * 98.9751% (0.87 5.92 217.98) = 99.995% kept QD1 LEU 98 - HB2 LEU 104 5.45 +/- 0.36 3.614% * 0.1032% (0.27 0.02 6.33) = 0.004% T QG1 VAL 41 - HB2 LEU 104 6.38 +/- 0.24 1.298% * 0.0662% (0.17 0.02 0.02) = 0.001% QG1 VAL 43 - HB2 LEU 104 7.81 +/- 0.64 0.404% * 0.1140% (0.30 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 14.23 +/- 0.91 0.011% * 0.3226% (0.84 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 13.07 +/- 0.85 0.019% * 0.1893% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.65 +/- 0.83 0.004% * 0.2296% (0.60 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 218.0: * O T HA LEU 104 - HB3 LEU 104 2.50 +/- 0.03 99.997% * 99.0471% (0.76 5.31 217.98) = 100.000% kept HA TRP 87 - HB3 LEU 104 14.87 +/- 0.34 0.002% * 0.1678% (0.34 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 19.21 +/- 0.36 0.000% * 0.2571% (0.52 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 22.73 +/- 0.92 0.000% * 0.2860% (0.58 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 27.21 +/- 1.75 0.000% * 0.2421% (0.49 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.36, residual support = 218.0: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.997% * 99.0484% (0.66 5.36 217.98) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.98 +/- 0.21 0.001% * 0.4114% (0.74 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 12.78 +/- 0.34 0.001% * 0.2413% (0.43 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.84 +/- 0.75 0.001% * 0.0747% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 20.34 +/- 0.49 0.000% * 0.2243% (0.40 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.26, residual support = 218.0: * O T HG LEU 104 - HB3 LEU 104 2.94 +/- 0.11 98.363% * 98.2209% (0.76 5.26 217.98) = 99.997% kept HD2 LYS+ 121 - HB3 LEU 104 6.53 +/- 1.22 1.342% * 0.1153% (0.24 0.02 0.02) = 0.002% HB3 LYS+ 121 - HB3 LEU 104 7.99 +/- 0.54 0.275% * 0.3735% (0.76 0.02 0.02) = 0.001% QD LYS+ 66 - HB3 LEU 104 14.36 +/- 0.64 0.008% * 0.2566% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 16.45 +/- 0.57 0.003% * 0.3661% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 16.42 +/- 1.34 0.004% * 0.1402% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 18.96 +/- 0.56 0.001% * 0.3604% (0.74 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 17.66 +/- 0.56 0.002% * 0.0739% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 18.78 +/- 0.56 0.002% * 0.0931% (0.19 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 5.0, residual support = 218.0: * O T QD1 LEU 104 - HB3 LEU 104 2.11 +/- 0.08 99.972% * 98.5685% (0.74 5.00 217.98) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.87 +/- 0.42 0.020% * 0.1680% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.20 +/- 0.37 0.003% * 0.3122% (0.58 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 11.84 +/- 0.50 0.003% * 0.1680% (0.31 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 16.51 +/- 0.43 0.000% * 0.3544% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 14.07 +/- 0.37 0.001% * 0.1019% (0.19 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.05 +/- 0.84 0.000% * 0.3271% (0.61 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.42, residual support = 218.0: * O T QD2 LEU 104 - HB3 LEU 104 2.77 +/- 0.15 99.161% * 98.8807% (0.76 5.42 217.98) = 99.999% kept QD1 LEU 98 - HB3 LEU 104 6.76 +/- 0.35 0.497% * 0.1127% (0.24 0.02 6.33) = 0.001% T QG1 VAL 41 - HB3 LEU 104 7.56 +/- 0.28 0.252% * 0.0723% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.26 +/- 0.63 0.079% * 0.1245% (0.26 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 15.37 +/- 0.93 0.004% * 0.3523% (0.74 0.02 0.02) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.06 +/- 0.89 0.006% * 0.2067% (0.43 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 17.89 +/- 0.86 0.002% * 0.2508% (0.52 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.8, residual support = 218.0: * O T HA LEU 104 - HG LEU 104 3.32 +/- 0.31 99.972% * 99.1283% (1.00 5.80 217.98) = 100.000% kept HA TRP 87 - HG LEU 104 13.84 +/- 0.37 0.022% * 0.1535% (0.45 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 17.93 +/- 0.40 0.005% * 0.2351% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 21.62 +/- 1.24 0.002% * 0.2616% (0.76 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 26.00 +/- 1.96 0.001% * 0.2214% (0.65 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.94, residual support = 218.0: * O T HB2 LEU 104 - HG LEU 104 2.36 +/- 0.22 99.989% * 99.1412% (0.87 5.94 217.98) = 100.000% kept QG2 VAL 108 - HG LEU 104 12.81 +/- 0.26 0.005% * 0.3712% (0.97 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 14.49 +/- 0.38 0.002% * 0.2178% (0.57 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 13.22 +/- 0.70 0.004% * 0.0674% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 22.23 +/- 0.46 0.000% * 0.2024% (0.53 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.26, residual support = 218.0: * O T HB3 LEU 104 - HG LEU 104 2.94 +/- 0.11 99.457% * 97.9266% (0.76 5.26 217.98) = 99.997% kept QG1 VAL 70 - HG LEU 104 7.42 +/- 0.60 0.444% * 0.4702% (0.97 0.02 0.02) = 0.002% QD1 LEU 71 - HG LEU 104 10.51 +/- 0.65 0.054% * 0.4829% (0.99 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 13.49 +/- 0.49 0.011% * 0.4829% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.97 +/- 0.80 0.024% * 0.2003% (0.41 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 13.79 +/- 0.69 0.010% * 0.4370% (0.90 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.26, residual support = 218.0: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.02 99.978% * 98.6382% (0.97 5.26 217.98) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.94 +/- 0.48 0.010% * 0.1598% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 10.35 +/- 0.80 0.008% * 0.1598% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.87 +/- 0.38 0.001% * 0.2970% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 14.98 +/- 0.61 0.001% * 0.3371% (0.87 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 16.74 +/- 0.95 0.000% * 0.3112% (0.80 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 13.92 +/- 0.43 0.001% * 0.0969% (0.25 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 218.0: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.00 99.209% * 98.9438% (1.00 5.74 217.98) = 99.999% kept QD1 LEU 98 - HG LEU 104 5.62 +/- 0.55 0.354% * 0.1063% (0.31 0.02 6.33) = 0.000% T QG1 VAL 41 - HG LEU 104 5.50 +/- 0.66 0.403% * 0.0682% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 104 8.32 +/- 0.82 0.032% * 0.1175% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 14.30 +/- 1.14 0.001% * 0.3325% (0.97 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 13.99 +/- 1.15 0.001% * 0.1950% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.73 +/- 0.95 0.000% * 0.2366% (0.69 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 218.0: * T HA LEU 104 - QD1 LEU 104 3.57 +/- 0.05 99.344% * 98.5655% (0.96 5.31 217.98) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.36 +/- 0.33 0.171% * 0.0684% (0.18 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 13.42 +/- 0.27 0.036% * 0.1670% (0.43 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 10.31 +/- 0.35 0.176% * 0.0308% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.98 +/- 0.81 0.076% * 0.0524% (0.14 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 12.40 +/- 0.44 0.058% * 0.0684% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.49 +/- 0.39 0.055% * 0.0471% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 16.87 +/- 0.30 0.009% * 0.2558% (0.66 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 17.66 +/- 0.88 0.007% * 0.2846% (0.74 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 13.90 +/- 0.29 0.029% * 0.0308% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.80 +/- 0.57 0.014% * 0.0524% (0.14 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 21.10 +/- 1.60 0.003% * 0.2409% (0.62 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 16.57 +/- 1.10 0.011% * 0.0444% (0.11 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 17.52 +/- 0.28 0.007% * 0.0471% (0.12 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 20.51 +/- 1.11 0.003% * 0.0444% (0.11 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.727, support = 5.4, residual support = 221.4: * O T HB2 LEU 104 - QD1 LEU 104 2.66 +/- 0.04 19.661% * 94.9181% (0.84 5.36 217.98) = 86.349% kept O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.01 79.364% * 3.7167% (0.03 5.64 242.78) = 13.649% kept T QD1 ILE 119 - QD1 LEU 63 4.51 +/- 0.36 0.916% * 0.0426% (0.10 0.02 0.02) = 0.002% T HB2 LEU 104 - QD1 LEU 63 8.30 +/- 0.35 0.022% * 0.0653% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 11.69 +/- 0.19 0.003% * 0.3942% (0.93 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 11.65 +/- 0.35 0.003% * 0.2313% (0.55 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 9.68 +/- 0.26 0.008% * 0.0726% (0.17 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.51 +/- 0.77 0.006% * 0.0715% (0.17 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 10.44 +/- 0.49 0.006% * 0.0653% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.04 +/- 0.43 0.007% * 0.0396% (0.09 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 12.70 +/- 0.43 0.002% * 0.0726% (0.17 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 13.79 +/- 0.27 0.001% * 0.0426% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.63 +/- 0.42 0.000% * 0.2149% (0.51 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.18 +/- 0.81 0.002% * 0.0132% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.31 +/- 0.44 0.000% * 0.0396% (0.09 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1292 (0.86, 0.60, 26.08 ppm): 18 chemical-shift based assignments, quality = 0.706, support = 4.78, residual support = 208.6: * O T HB3 LEU 104 - QD1 LEU 104 2.11 +/- 0.08 70.613% * 87.0457% (0.74 5.00 217.98) = 95.695% kept O T HB3 LEU 63 - QD1 LEU 63 2.49 +/- 0.11 27.056% * 10.2076% (0.07 5.92 242.78) = 4.300% QG1 VAL 70 - QD1 LEU 104 5.24 +/- 0.35 0.320% * 0.4397% (0.93 0.02 0.02) = 0.002% QD1 LEU 71 - QD1 LEU 73 4.27 +/- 0.65 1.504% * 0.0832% (0.18 0.02 0.02) = 0.002% QG1 VAL 18 - QD1 LEU 73 5.83 +/- 0.21 0.164% * 0.0753% (0.16 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.42 +/- 0.44 0.101% * 0.0810% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.42 +/- 0.28 0.093% * 0.0832% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 8.90 +/- 0.52 0.013% * 0.4516% (0.96 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.70 +/- 0.34 0.076% * 0.0753% (0.16 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 10.21 +/- 0.51 0.006% * 0.4516% (0.96 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.49 +/- 0.52 0.009% * 0.1873% (0.40 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.48 +/- 0.15 0.017% * 0.0810% (0.17 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 11.80 +/- 0.46 0.002% * 0.4086% (0.87 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.87 +/- 0.42 0.013% * 0.0641% (0.14 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 10.28 +/- 0.53 0.006% * 0.0832% (0.18 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 11.84 +/- 0.50 0.002% * 0.0641% (0.14 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.79 +/- 0.79 0.004% * 0.0345% (0.07 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.89 +/- 0.50 0.001% * 0.0832% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.26, residual support = 218.0: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.02 98.259% * 97.4482% (0.97 5.26 217.98) = 99.999% kept HD2 LYS+ 121 - QD1 LEU 104 6.80 +/- 1.15 0.147% * 0.1144% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 104 7.99 +/- 0.55 0.037% * 0.3706% (0.97 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.65 +/- 0.39 1.018% * 0.0135% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.62 +/- 0.50 0.121% * 0.0682% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 6.11 +/- 0.33 0.177% * 0.0256% (0.07 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.42 +/- 0.78 0.075% * 0.0469% (0.12 0.02 5.52) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 7.40 +/- 0.93 0.072% * 0.0211% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.03 +/- 0.17 0.016% * 0.0659% (0.17 0.02 39.84) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 9.22 +/- 0.59 0.016% * 0.0659% (0.17 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 11.93 +/- 0.61 0.003% * 0.2545% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.88 +/- 0.43 0.010% * 0.0669% (0.17 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.94 +/- 0.48 0.010% * 0.0682% (0.18 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 10.35 +/- 0.80 0.008% * 0.0682% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 12.16 +/- 1.19 0.003% * 0.1391% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.82 +/- 0.33 0.019% * 0.0170% (0.04 0.02 1.48) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.73 +/- 0.49 0.001% * 0.3632% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.35 +/- 0.48 0.000% * 0.3576% (0.93 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 14.18 +/- 0.52 0.001% * 0.0733% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.44 +/- 0.51 0.001% * 0.0924% (0.24 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.56 +/- 0.49 0.001% * 0.0469% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.51 +/- 0.51 0.001% * 0.0682% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.65 +/- 1.01 0.001% * 0.0256% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 13.03 +/- 0.41 0.002% * 0.0135% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.09 +/- 0.63 0.000% * 0.0669% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 13.78 +/- 0.80 0.001% * 0.0170% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.09 +/- 1.12 0.001% * 0.0211% (0.05 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.45, residual support = 218.0: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.03 86.976% * 98.3541% (0.97 5.45 217.98) = 99.996% kept QG1 VAL 43 - QD1 LEU 73 3.37 +/- 0.80 10.526% * 0.0227% (0.06 0.02 9.63) = 0.003% QD1 ILE 19 - QD1 LEU 73 5.19 +/- 0.38 0.427% * 0.0641% (0.17 0.02 4.44) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.32 +/- 0.35 0.350% * 0.0714% (0.19 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.22 +/- 0.33 0.139% * 0.1113% (0.30 0.02 6.33) = 0.000% T QG1 VAL 41 - QD1 LEU 73 4.44 +/- 0.23 1.029% * 0.0131% (0.04 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 6.00 +/- 0.58 0.183% * 0.0376% (0.10 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.00 +/- 0.60 0.030% * 0.1230% (0.33 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 6.31 +/- 0.50 0.130% * 0.0205% (0.05 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.35 +/- 0.29 0.049% * 0.0376% (0.10 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.09 +/- 0.29 0.061% * 0.0227% (0.06 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 12.09 +/- 0.76 0.003% * 0.3481% (0.93 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.35 +/- 0.47 0.012% * 0.0664% (0.18 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 11.68 +/- 0.77 0.003% * 0.2042% (0.55 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 9.09 +/- 0.45 0.014% * 0.0456% (0.12 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.01 +/- 1.09 0.009% * 0.0641% (0.17 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 9.83 +/- 0.55 0.009% * 0.0664% (0.18 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.39 +/- 0.65 0.024% * 0.0205% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.63 +/- 0.67 0.011% * 0.0456% (0.12 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.97 +/- 0.34 0.015% * 0.0131% (0.04 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.53 +/- 0.74 0.001% * 0.2477% (0.66 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 5.77, residual support = 218.0: * T HA LEU 104 - QD2 LEU 104 2.03 +/- 0.38 99.914% * 98.8735% (1.00 5.77 217.98) = 100.000% kept HA TRP 87 - QD2 LEU 104 11.97 +/- 0.43 0.008% * 0.1539% (0.45 0.02 0.02) = 0.000% T HA LEU 104 - QG1 VAL 41 8.03 +/- 0.26 0.045% * 0.0184% (0.05 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.18 +/- 0.33 0.014% * 0.0403% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 15.29 +/- 0.47 0.002% * 0.2358% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 19.47 +/- 0.94 0.000% * 0.2624% (0.76 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 10.82 +/- 0.36 0.009% * 0.0083% (0.02 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.39 +/- 0.98 0.002% * 0.0341% (0.10 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 15.52 +/- 0.83 0.001% * 0.0526% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 13.60 +/- 0.41 0.002% * 0.0127% (0.04 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 13.83 +/- 0.90 0.002% * 0.0141% (0.04 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 22.92 +/- 1.59 0.000% * 0.2221% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 15.92 +/- 0.55 0.001% * 0.0237% (0.07 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.74 +/- 0.46 0.000% * 0.0362% (0.11 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.65 +/- 1.39 0.001% * 0.0119% (0.03 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 5.92, residual support = 218.0: * O T HB2 LEU 104 - QD2 LEU 104 3.06 +/- 0.25 97.505% * 98.8928% (0.87 5.92 217.98) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 6.38 +/- 0.24 1.341% * 0.0179% (0.05 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.87 +/- 0.24 0.052% * 0.3716% (0.97 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.37 +/- 0.80 0.786% * 0.0104% (0.03 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 9.15 +/- 0.44 0.155% * 0.0335% (0.09 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 12.84 +/- 0.25 0.019% * 0.2180% (0.57 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.25 +/- 0.88 0.025% * 0.0674% (0.18 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.07 +/- 0.85 0.020% * 0.0513% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 13.84 +/- 0.60 0.013% * 0.0571% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 12.46 +/- 0.41 0.024% * 0.0200% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 19.33 +/- 0.40 0.002% * 0.2026% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 14.40 +/- 0.64 0.010% * 0.0311% (0.08 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 13.59 +/- 0.20 0.014% * 0.0117% (0.03 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.82 +/- 0.80 0.033% * 0.0036% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.16 +/- 0.25 0.001% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1298 (0.86, 0.73, 22.45 ppm): 18 chemical-shift based assignments, quality = 0.502, support = 4.66, residual support = 158.7: * O T HB3 LEU 104 - QD2 LEU 104 2.77 +/- 0.15 14.079% * 87.3391% (0.76 5.42 217.98) = 58.185% kept O T QG1 VAL 18 - QG2 VAL 18 2.04 +/- 0.06 84.285% * 10.4842% (0.14 3.61 76.16) = 41.812% kept QD1 LEU 71 - QG1 VAL 41 4.40 +/- 0.55 1.231% * 0.0225% (0.05 0.02 2.75) = 0.001% QG1 VAL 70 - QD2 LEU 104 7.26 +/- 0.38 0.048% * 0.4072% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - QD2 LEU 104 9.91 +/- 0.74 0.008% * 0.4182% (0.99 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.04 +/- 0.16 0.130% * 0.0219% (0.05 0.02 2.71) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.55 +/- 0.90 0.104% * 0.0267% (0.06 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 8.20 +/- 0.71 0.025% * 0.0643% (0.15 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.00 +/- 0.54 0.025% * 0.0626% (0.15 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 11.78 +/- 0.48 0.002% * 0.4182% (0.99 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 7.56 +/- 0.28 0.034% * 0.0173% (0.04 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 12.85 +/- 0.57 0.001% * 0.3784% (0.90 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.37 +/- 0.50 0.003% * 0.1735% (0.41 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.91 +/- 0.25 0.013% * 0.0203% (0.05 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.93 +/- 0.58 0.004% * 0.0643% (0.15 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.34 +/- 0.75 0.006% * 0.0093% (0.02 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.06 +/- 0.89 0.001% * 0.0496% (0.12 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 13.41 +/- 0.49 0.001% * 0.0225% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 218.0: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.00 98.653% * 97.9675% (1.00 5.74 217.98) = 100.000% kept HD3 LYS+ 74 - QG2 VAL 18 5.78 +/- 0.53 0.323% * 0.0506% (0.15 0.02 0.99) = 0.000% T HG LEU 104 - QG1 VAL 41 5.50 +/- 0.66 0.401% * 0.0183% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 9.24 +/- 0.48 0.016% * 0.3411% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 7.86 +/- 0.99 0.048% * 0.1053% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG2 VAL 18 5.90 +/- 0.84 0.281% * 0.0131% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 6.33 +/- 0.98 0.200% * 0.0069% (0.02 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 9.13 +/- 0.79 0.019% * 0.0360% (0.11 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 13.99 +/- 0.57 0.001% * 0.2343% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 13.01 +/- 1.31 0.002% * 0.1280% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.63 +/- 0.49 0.001% * 0.3344% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 9.11 +/- 0.27 0.016% * 0.0104% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.13 +/- 0.52 0.000% * 0.3292% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 13.74 +/- 0.88 0.001% * 0.0524% (0.15 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 13.99 +/- 1.15 0.001% * 0.0524% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 8.88 +/- 0.31 0.019% * 0.0036% (0.01 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 14.59 +/- 0.62 0.001% * 0.0675% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.98 +/- 0.66 0.003% * 0.0197% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 12.83 +/- 0.48 0.002% * 0.0183% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.29 +/- 0.67 0.001% * 0.0514% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 13.16 +/- 0.30 0.002% * 0.0177% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.57 +/- 0.59 0.000% * 0.0851% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 11.98 +/- 1.16 0.004% * 0.0057% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 14.28 +/- 1.23 0.001% * 0.0162% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.73 +/- 0.46 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.29 +/- 0.51 0.000% * 0.0180% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 14.83 +/- 0.59 0.001% * 0.0046% (0.01 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.45, residual support = 218.0: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.03 98.043% * 98.3443% (0.97 5.45 217.98) = 100.000% kept T QD1 LEU 73 - QG1 VAL 41 4.44 +/- 0.23 1.172% * 0.0083% (0.02 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 5.32 +/- 0.35 0.400% * 0.0194% (0.05 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.00 +/- 0.58 0.223% * 0.0236% (0.06 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.35 +/- 0.47 0.014% * 0.1536% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 9.83 +/- 0.55 0.010% * 0.1536% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.35 +/- 0.29 0.055% * 0.0236% (0.06 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.31 +/- 0.31 0.002% * 0.2856% (0.76 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 9.20 +/- 0.47 0.015% * 0.0439% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 13.21 +/- 0.59 0.002% * 0.3241% (0.87 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 14.94 +/- 0.86 0.001% * 0.2992% (0.80 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.91 +/- 0.37 0.005% * 0.0460% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.37 +/- 0.44 0.002% * 0.0932% (0.25 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.37 +/- 0.40 0.013% * 0.0174% (0.05 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 11.68 +/- 0.77 0.004% * 0.0554% (0.15 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.97 +/- 0.34 0.017% * 0.0083% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.42 +/- 0.66 0.007% * 0.0161% (0.04 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 12.80 +/- 0.37 0.002% * 0.0498% (0.13 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.59 +/- 0.41 0.006% * 0.0143% (0.04 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 10.88 +/- 0.25 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.12 +/- 0.22 0.002% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.22, residual support = 40.0: * O T HB2 ASP- 105 - HA ASP- 105 2.43 +/- 0.16 99.936% * 97.2845% (0.95 3.22 40.01) = 100.000% kept HB2 MET 96 - HA ASP- 105 8.83 +/- 0.28 0.047% * 0.3875% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.04 +/- 0.28 0.003% * 0.6262% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.62 +/- 0.17 0.009% * 0.1119% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.40 +/- 0.40 0.004% * 0.1422% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 19.28 +/- 0.72 0.000% * 0.3875% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 21.80 +/- 0.42 0.000% * 0.6374% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 22.69 +/- 0.47 0.000% * 0.3110% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 19.59 +/- 0.31 0.000% * 0.1119% (0.18 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.22, residual support = 40.0: * O T HA ASP- 105 - HB2 ASP- 105 2.43 +/- 0.16 99.999% * 98.6575% (0.95 3.22 40.01) = 100.000% kept HA LEU 80 - HB2 ASP- 105 21.78 +/- 0.72 0.000% * 0.4684% (0.72 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.43 +/- 0.70 0.000% * 0.5496% (0.85 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 23.67 +/- 0.62 0.000% * 0.2300% (0.36 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.25 +/- 0.45 0.000% * 0.0946% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 131.0: * O T QB LYS+ 106 - HA LYS+ 106 2.26 +/- 0.16 97.192% * 97.3197% (1.00 6.10 131.03) = 99.992% kept HB3 ASP- 105 - HA LYS+ 106 4.22 +/- 0.36 2.647% * 0.2766% (0.87 0.02 20.74) = 0.008% HB ILE 103 - HA LYS+ 106 6.79 +/- 0.40 0.151% * 0.2553% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 13.09 +/- 0.41 0.003% * 0.2437% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 14.51 +/- 0.79 0.002% * 0.3125% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 13.36 +/- 0.85 0.003% * 0.0887% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 16.80 +/- 0.29 0.001% * 0.3181% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.68 +/- 0.29 0.000% * 0.3016% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 15.93 +/- 0.44 0.001% * 0.1311% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.75 +/- 0.56 0.000% * 0.1934% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 20.54 +/- 0.74 0.000% * 0.2437% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 21.75 +/- 0.73 0.000% * 0.2663% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 17.49 +/- 0.33 0.000% * 0.0492% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 131.0: * O T HG2 LYS+ 106 - HA LYS+ 106 3.52 +/- 0.64 99.596% * 99.1827% (1.00 5.06 131.03) = 100.000% kept HB3 LYS+ 111 - HA LYS+ 106 9.69 +/- 0.67 0.356% * 0.0605% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - HA LYS+ 106 16.54 +/- 0.50 0.013% * 0.3886% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 14.61 +/- 0.53 0.029% * 0.0687% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.97 +/- 1.00 0.006% * 0.2996% (0.76 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 131.0: * T QD LYS+ 106 - HA LYS+ 106 3.88 +/- 0.40 98.444% * 97.7688% (1.00 4.80 131.03) = 99.997% kept QG1 ILE 56 - HA LYS+ 106 10.01 +/- 0.29 0.396% * 0.1983% (0.49 0.02 0.02) = 0.001% T QD LYS+ 99 - HA LYS+ 106 11.81 +/- 0.41 0.142% * 0.4065% (1.00 0.02 0.02) = 0.001% QD LYS+ 102 - HA LYS+ 106 10.57 +/- 1.49 0.435% * 0.1016% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 106 12.53 +/- 0.93 0.105% * 0.3403% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.83 +/- 0.64 0.090% * 0.3854% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 11.11 +/- 0.42 0.210% * 0.1529% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.66 +/- 0.79 0.104% * 0.2959% (0.73 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 13.81 +/- 0.37 0.057% * 0.1675% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 16.62 +/- 0.37 0.018% * 0.1827% (0.45 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.909, support = 4.48, residual support = 91.5: * T QE LYS+ 106 - HA LYS+ 106 4.21 +/- 0.33 51.410% * 65.1643% (1.00 4.93 131.03) = 66.805% kept HB2 PHE 97 - HA LYS+ 106 4.25 +/- 0.24 48.435% * 34.3681% (0.73 3.58 11.91) = 33.195% kept HB3 PHE 60 - HA LYS+ 106 11.51 +/- 0.74 0.128% * 0.2502% (0.95 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 106 15.78 +/- 0.63 0.019% * 0.1817% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.91 +/- 0.60 0.009% * 0.0358% (0.14 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 = 6.1, residual support = 131.0: * O T HA LYS+ 106 - QB LYS+ 106 2.26 +/- 0.16 100.000% *100.0000% (1.00 6.10 131.03) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.87, 1.87, 37.27 ppm): 1 diagonal assignment: * QB LYS+ 106 - QB LYS+ 106 (1.00) kept Peak 1315 (1.56, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 131.0: * O T HG2 LYS+ 106 - QB LYS+ 106 2.28 +/- 0.11 99.965% * 99.1944% (1.00 5.13 131.03) = 100.000% kept HB3 LYS+ 111 - QB LYS+ 106 8.94 +/- 0.55 0.031% * 0.0596% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 106 14.95 +/- 0.62 0.001% * 0.3830% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 18.19 +/- 1.07 0.000% * 0.2953% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 14.68 +/- 0.57 0.001% * 0.0677% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 131.0: * O T QD LYS+ 106 - QB LYS+ 106 2.32 +/- 0.20 99.884% * 97.8004% (1.00 4.87 131.03) = 100.000% kept QD LYS+ 102 - QB LYS+ 106 8.81 +/- 1.42 0.055% * 0.1002% (0.25 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.31 +/- 0.40 0.008% * 0.4008% (1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - QB LYS+ 106 10.24 +/- 0.24 0.015% * 0.1955% (0.49 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 11.58 +/- 0.99 0.008% * 0.3355% (0.84 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.36 +/- 0.74 0.008% * 0.2917% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.70 +/- 0.50 0.012% * 0.1508% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.93 +/- 0.86 0.004% * 0.3800% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 13.34 +/- 0.37 0.003% * 0.1651% (0.41 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 16.22 +/- 0.34 0.001% * 0.1801% (0.45 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 131.0: * T QE LYS+ 106 - QB LYS+ 106 2.53 +/- 0.58 97.850% * 99.0119% (1.00 5.00 131.03) = 99.994% kept T HB2 PHE 97 - QB LYS+ 106 5.27 +/- 0.37 2.126% * 0.2877% (0.73 0.02 11.91) = 0.006% HB3 PHE 60 - QB LYS+ 106 12.28 +/- 0.70 0.016% * 0.3747% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.97 +/- 0.78 0.005% * 0.2721% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 16.52 +/- 0.68 0.003% * 0.0536% (0.14 0.02 0.02) = 0.000% Distance limit 4.40 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 = 5.06, residual support = 131.0: * O T HA LYS+ 106 - HG2 LYS+ 106 3.52 +/- 0.64 99.980% * 99.6744% (1.00 5.06 131.03) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.97 +/- 1.00 0.006% * 0.2389% (0.61 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 16.54 +/- 0.50 0.013% * 0.0867% (0.22 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.87, 1.56, 25.37 ppm): 39 chemical-shift based assignments, quality = 0.733, support = 5.23, residual support = 134.6: * O T QB LYS+ 106 - HG2 LYS+ 106 2.28 +/- 0.11 26.965% * 52.9964% (1.00 5.13 131.03) = 49.966% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.02 29.569% * 33.6022% (0.57 5.67 154.39) = 34.740% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 42.771% * 10.2250% (0.22 4.51 101.02) = 15.291% kept HB ILE 103 - HG2 LYS+ 106 4.91 +/- 0.86 0.414% * 0.1653% (0.80 0.02 0.02) = 0.002% HB3 ASP- 105 - HG2 LYS+ 106 6.22 +/- 0.50 0.076% * 0.1791% (0.87 0.02 20.74) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.63 +/- 0.23 0.121% * 0.0515% (0.25 0.02 0.84) = 0.000% HB3 GLN 90 - QG LYS+ 81 6.91 +/- 1.78 0.073% * 0.0445% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.51 +/- 1.12 0.003% * 0.0759% (0.37 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 15.21 +/- 1.29 0.000% * 0.2024% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.96 +/- 1.14 0.000% * 0.1578% (0.76 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.42 +/- 1.14 0.000% * 0.2060% (1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 11.39 +/- 1.11 0.002% * 0.0126% (0.06 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.90 +/- 1.16 0.000% * 0.0957% (0.46 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 15.04 +/- 1.42 0.000% * 0.0574% (0.28 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.60 +/- 0.94 0.000% * 0.1953% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.95 +/- 0.62 0.000% * 0.0454% (0.22 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.19 +/- 1.07 0.000% * 0.1252% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.25 +/- 1.26 0.000% * 0.0849% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 17.90 +/- 1.11 0.000% * 0.1086% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.82 +/- 0.94 0.000% * 0.1003% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.96 +/- 0.79 0.000% * 0.1252% (0.61 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.11 +/- 0.52 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.31 +/- 0.48 0.000% * 0.1249% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.99 +/- 0.52 0.000% * 0.0187% (0.09 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 17.84 +/- 0.51 0.000% * 0.0430% (0.21 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 22.72 +/- 0.86 0.000% * 0.1578% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.46 +/- 0.53 0.000% * 0.0379% (0.18 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.57 +/- 0.48 0.000% * 0.0364% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 24.57 +/- 1.42 0.000% * 0.1724% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.39 +/- 0.41 0.000% * 0.0394% (0.19 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 25.03 +/- 1.33 0.000% * 0.1227% (0.59 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 20.66 +/- 0.87 0.000% * 0.0319% (0.15 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.82 +/- 0.77 0.000% * 0.0957% (0.46 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 30.06 +/- 0.57 0.000% * 0.1046% (0.51 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.51 +/- 0.67 0.000% * 0.0348% (0.17 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.38 +/- 0.88 0.000% * 0.0193% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.97 +/- 0.42 0.000% * 0.0276% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.69 +/- 0.32 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.90 +/- 0.36 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 131.0: * O T QD LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.12 99.849% * 95.0241% (1.00 4.14 131.03) = 100.000% kept QD LYS+ 102 - HG2 LYS+ 106 8.75 +/- 1.70 0.071% * 0.1146% (0.25 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 10.04 +/- 0.42 0.017% * 0.2636% (0.57 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 106 12.04 +/- 0.46 0.006% * 0.4585% (1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 11.67 +/- 1.52 0.009% * 0.2781% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.32 +/- 0.50 0.008% * 0.1725% (0.38 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 12.69 +/- 0.89 0.005% * 0.2237% (0.49 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 14.47 +/- 1.53 0.002% * 0.3838% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 14.18 +/- 1.14 0.003% * 0.3337% (0.73 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.92 +/- 1.32 0.002% * 0.4347% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 11.82 +/- 1.23 0.009% * 0.0845% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 12.70 +/- 1.18 0.005% * 0.1046% (0.23 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 12.64 +/- 0.32 0.004% * 0.0956% (0.21 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 16.42 +/- 1.19 0.001% * 0.1889% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.20 +/- 0.59 0.003% * 0.0416% (0.09 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 16.01 +/- 1.57 0.001% * 0.1011% (0.22 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.74 +/- 1.37 0.000% * 0.2787% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 18.43 +/- 0.66 0.000% * 0.2060% (0.45 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 14.99 +/- 0.45 0.002% * 0.0492% (0.11 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.51 +/- 1.57 0.001% * 0.0695% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.75 +/- 0.74 0.000% * 0.1357% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 20.34 +/- 1.04 0.000% * 0.0734% (0.16 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 21.50 +/- 0.47 0.000% * 0.1009% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.58 +/- 0.76 0.000% * 0.2328% (0.51 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 25.36 +/- 1.41 0.000% * 0.1249% (0.27 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.86 +/- 0.79 0.000% * 0.1146% (0.25 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 20.12 +/- 1.14 0.000% * 0.0252% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 21.99 +/- 0.40 0.000% * 0.0379% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 29.98 +/- 1.31 0.000% * 0.2024% (0.44 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 29.12 +/- 0.65 0.000% * 0.0453% (0.10 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 131.0: * O T QE LYS+ 106 - HG2 LYS+ 106 2.62 +/- 0.37 98.786% * 97.5353% (1.00 4.26 131.03) = 99.997% kept HB2 PHE 97 - HG2 LYS+ 106 5.98 +/- 0.46 0.891% * 0.3325% (0.73 0.02 11.91) = 0.003% HB2 ASN 35 - HG2 LYS+ 33 7.79 +/- 0.76 0.241% * 0.0376% (0.08 0.02 0.72) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 10.97 +/- 0.33 0.025% * 0.1908% (0.42 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.22 +/- 0.37 0.038% * 0.0692% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.74 +/- 1.31 0.005% * 0.4332% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 17.06 +/- 1.42 0.002% * 0.3145% (0.69 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.18 +/- 1.14 0.003% * 0.2017% (0.44 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 18.07 +/- 0.91 0.001% * 0.2627% (0.57 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.19 +/- 1.35 0.001% * 0.2777% (0.61 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 15.99 +/- 1.84 0.002% * 0.1008% (0.22 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 16.47 +/- 0.34 0.002% * 0.0953% (0.21 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.83 +/- 1.11 0.001% * 0.0620% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 18.53 +/- 0.40 0.001% * 0.0732% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.66 +/- 0.91 0.001% * 0.0136% (0.03 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 131.0: * T HA LYS+ 106 - QD LYS+ 106 3.88 +/- 0.40 99.856% * 99.6626% (0.99 4.80 131.03) = 100.000% kept T HA LYS+ 106 - QD LYS+ 99 11.81 +/- 0.41 0.144% * 0.3374% (0.81 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 4.87, residual support = 131.0: * O T QB LYS+ 106 - QD LYS+ 106 2.32 +/- 0.20 95.815% * 93.8170% (0.99 4.87 131.03) = 99.987% kept HB ILE 103 - QD LYS+ 106 4.78 +/- 0.93 2.807% * 0.3085% (0.79 0.02 0.02) = 0.010% HB3 ASP- 105 - QD LYS+ 106 6.15 +/- 0.66 0.469% * 0.3342% (0.86 0.02 20.74) = 0.002% HB3 LYS+ 38 - QD LYS+ 99 5.62 +/- 0.83 0.817% * 0.1898% (0.49 0.02 0.02) = 0.002% HB3 ASP- 105 - QD LYS+ 99 9.20 +/- 0.46 0.029% * 0.2715% (0.70 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.59 +/- 0.40 0.021% * 0.2506% (0.64 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 11.07 +/- 0.64 0.009% * 0.2961% (0.76 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.31 +/- 0.40 0.008% * 0.3130% (0.81 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 12.66 +/- 1.13 0.006% * 0.2392% (0.62 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 13.83 +/- 1.56 0.003% * 0.3777% (0.97 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 14.53 +/- 0.81 0.002% * 0.2945% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 15.89 +/- 1.53 0.001% * 0.3845% (0.99 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 12.89 +/- 0.76 0.004% * 0.1287% (0.33 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 13.61 +/- 1.46 0.004% * 0.1071% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 17.25 +/- 1.02 0.001% * 0.3645% (0.94 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.15 +/- 1.35 0.001% * 0.1584% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.46 +/- 0.93 0.001% * 0.2337% (0.60 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 20.85 +/- 1.02 0.000% * 0.2945% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 21.66 +/- 0.38 0.000% * 0.3123% (0.80 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 20.85 +/- 0.72 0.000% * 0.2392% (0.62 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 22.25 +/- 1.01 0.000% * 0.3218% (0.83 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 23.02 +/- 0.53 0.000% * 0.3068% (0.79 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 18.84 +/- 0.80 0.000% * 0.0595% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 20.63 +/- 0.87 0.000% * 0.0483% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.98 +/- 0.67 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 27.78 +/- 0.83 0.000% * 0.2614% (0.67 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.14, residual support = 131.0: * O T HG2 LYS+ 106 - QD LYS+ 106 2.34 +/- 0.12 99.964% * 97.8282% (0.99 4.14 131.03) = 100.000% kept T HG2 LYS+ 33 - QD LYS+ 99 11.67 +/- 1.52 0.009% * 0.2937% (0.62 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QD LYS+ 99 12.04 +/- 0.46 0.006% * 0.3843% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 10.21 +/- 0.97 0.018% * 0.0730% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 16.01 +/- 1.57 0.001% * 0.4689% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.74 +/- 1.37 0.000% * 0.3615% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 16.20 +/- 1.28 0.001% * 0.0829% (0.17 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 21.50 +/- 0.47 0.000% * 0.3809% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.74 +/- 0.80 0.000% * 0.0673% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 19.48 +/- 0.66 0.000% * 0.0593% (0.12 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 131.0: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.02 99.781% * 96.6889% (0.99 3.11 131.03) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.10 +/- 0.39 0.172% * 0.4508% (0.72 0.02 11.91) = 0.001% HB2 PHE 97 - QD LYS+ 99 8.20 +/- 0.48 0.030% * 0.3662% (0.58 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.60 +/- 1.38 0.005% * 0.5044% (0.81 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.75 +/- 0.76 0.001% * 0.5873% (0.94 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 10.04 +/- 0.58 0.009% * 0.0683% (0.11 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.92 +/- 1.75 0.001% * 0.4265% (0.68 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.80 +/- 0.87 0.001% * 0.4771% (0.76 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 16.36 +/- 0.83 0.000% * 0.3464% (0.55 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.51 +/- 1.43 0.000% * 0.0840% (0.13 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.93, residual support = 131.0: * T HA LYS+ 106 - QE LYS+ 106 4.21 +/- 0.33 100.000% *100.0000% (1.00 4.93 131.03) = 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): 13 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 131.0: * T QB LYS+ 106 - QE LYS+ 106 2.53 +/- 0.58 88.720% * 96.7464% (1.00 5.00 131.03) = 99.957% kept T HB3 ASP- 105 - QE LYS+ 106 6.32 +/- 1.45 6.109% * 0.3358% (0.87 0.02 20.74) = 0.024% HB ILE 103 - QE LYS+ 106 5.42 +/- 0.87 5.147% * 0.3099% (0.80 0.02 0.02) = 0.019% HB3 GLN 90 - QE LYS+ 106 13.62 +/- 2.22 0.004% * 0.3794% (0.98 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 14.36 +/- 0.85 0.004% * 0.2958% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 15.88 +/- 1.83 0.002% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 13.32 +/- 1.78 0.005% * 0.1076% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.65 +/- 0.97 0.002% * 0.3662% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 17.96 +/- 1.30 0.002% * 0.2348% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.57 +/- 1.15 0.002% * 0.1591% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 21.11 +/- 1.58 0.001% * 0.2958% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 22.03 +/- 1.16 0.000% * 0.3233% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 18.75 +/- 0.90 0.001% * 0.0597% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 131.0: * O T HG2 LYS+ 106 - QE LYS+ 106 2.62 +/- 0.37 99.942% * 99.0307% (1.00 4.26 131.03) = 100.000% kept HB3 LYS+ 111 - QE LYS+ 106 9.90 +/- 1.12 0.052% * 0.0717% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QE LYS+ 106 15.99 +/- 1.84 0.002% * 0.4608% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.19 +/- 1.35 0.001% * 0.3553% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 16.29 +/- 1.12 0.002% * 0.0814% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 131.0: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.02 99.826% * 96.7200% (0.99 3.11 131.03) = 100.000% kept QD LYS+ 102 - QE LYS+ 106 8.40 +/- 1.85 0.151% * 0.1240% (0.20 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 106 11.60 +/- 1.38 0.005% * 0.6252% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.15 +/- 1.32 0.006% * 0.2809% (0.45 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 11.49 +/- 0.65 0.004% * 0.3548% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 12.06 +/- 1.20 0.003% * 0.4054% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 12.88 +/- 1.72 0.003% * 0.4789% (0.76 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 14.40 +/- 1.09 0.001% * 0.5620% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 14.79 +/- 1.05 0.001% * 0.2137% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 16.55 +/- 1.86 0.001% * 0.2352% (0.38 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 53.5: * O T HB VAL 107 - HA VAL 107 2.98 +/- 0.17 99.858% * 97.8083% (0.73 3.31 53.49) = 100.000% kept QE LYS+ 112 - HA VAL 107 10.64 +/- 0.37 0.051% * 0.2510% (0.31 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.60 +/- 0.29 0.030% * 0.2510% (0.31 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 10.40 +/- 0.21 0.057% * 0.1101% (0.14 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 19.96 +/- 0.42 0.001% * 0.6215% (0.76 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.28 +/- 0.70 0.001% * 0.7972% (0.98 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.39 +/- 0.91 0.001% * 0.1609% (0.20 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 53.5: * O T HA VAL 107 - HB VAL 107 2.98 +/- 0.17 98.853% * 98.5159% (0.73 3.31 53.49) = 99.998% kept HA ALA 110 - HB VAL 107 6.36 +/- 0.29 1.099% * 0.1836% (0.22 0.02 0.02) = 0.002% HA ALA 91 - HB VAL 107 12.69 +/- 0.77 0.019% * 0.5740% (0.70 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 13.08 +/- 0.72 0.016% * 0.1324% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.48 +/- 0.72 0.003% * 0.4763% (0.58 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.90 +/- 0.42 0.010% * 0.1177% (0.14 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HB VAL 108 - HA VAL 108 3.02 +/- 0.00 99.860% * 96.7353% (1.00 3.30 60.50) = 99.999% kept HB2 PRO 93 - HA VAL 108 9.31 +/- 0.53 0.126% * 0.4697% (0.80 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 14.72 +/- 0.24 0.008% * 0.5415% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 17.08 +/- 0.30 0.003% * 0.5814% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 20.30 +/- 0.55 0.001% * 0.5415% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.18 +/- 0.45 0.001% * 0.5088% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 21.72 +/- 0.61 0.001% * 0.3794% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 24.96 +/- 0.42 0.000% * 0.1631% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 36.49 +/- 2.77 0.000% * 0.0794% (0.14 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.5: * O T QG1 VAL 108 - HA VAL 108 2.44 +/- 0.05 99.990% * 99.3017% (1.00 3.97 60.50) = 100.000% kept QD1 LEU 40 - HA VAL 108 13.40 +/- 0.28 0.004% * 0.1878% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 108 15.08 +/- 0.33 0.002% * 0.3238% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 13.98 +/- 0.43 0.003% * 0.0990% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 16.10 +/- 0.51 0.001% * 0.0876% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T QG2 VAL 108 - HA VAL 108 2.33 +/- 0.07 99.989% * 98.7625% (1.00 3.30 60.50) = 100.000% kept QD1 ILE 119 - HA VAL 108 12.31 +/- 0.22 0.005% * 0.4349% (0.73 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.93 +/- 0.19 0.002% * 0.5779% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 12.63 +/- 0.42 0.004% * 0.2248% (0.38 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HA VAL 108 - HB VAL 108 3.02 +/- 0.00 98.219% * 98.9038% (1.00 3.30 60.50) = 99.997% kept HA1 GLY 109 - HB VAL 108 5.91 +/- 0.13 1.772% * 0.1851% (0.31 0.02 7.39) = 0.003% HA ALA 47 - HB VAL 108 16.18 +/- 0.43 0.004% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 16.64 +/- 0.38 0.004% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 20.77 +/- 0.47 0.001% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.01 99.998% * 99.1953% (1.00 3.44 60.50) = 100.000% kept QD1 LEU 40 - HB VAL 108 14.57 +/- 0.20 0.001% * 0.2165% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 16.49 +/- 0.36 0.000% * 0.3731% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 16.07 +/- 0.29 0.001% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 17.01 +/- 0.68 0.000% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.5: * O T QG2 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.994% * 98.6410% (1.00 3.00 60.50) = 100.000% kept T QD1 ILE 119 - HB VAL 108 12.52 +/- 0.33 0.002% * 0.4775% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 12.31 +/- 0.79 0.003% * 0.2468% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 15.00 +/- 0.16 0.001% * 0.6346% (0.97 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.5: * O T HA VAL 108 - QG1 VAL 108 2.44 +/- 0.05 94.925% * 99.0872% (1.00 3.97 60.50) = 99.992% kept HA1 GLY 109 - QG1 VAL 108 4.00 +/- 0.20 5.064% * 0.1541% (0.31 0.02 7.39) = 0.008% HA ALA 47 - QG1 VAL 108 12.29 +/- 0.47 0.006% * 0.4895% (0.98 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 13.04 +/- 0.39 0.004% * 0.1703% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 16.17 +/- 0.46 0.001% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.01 99.980% * 96.8654% (1.00 3.44 60.50) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 9.03 +/- 0.45 0.018% * 0.4510% (0.80 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.83 +/- 0.29 0.001% * 0.5199% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 14.72 +/- 0.20 0.001% * 0.5582% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 19.18 +/- 0.59 0.000% * 0.5199% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.44 +/- 0.50 0.000% * 0.4885% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 20.33 +/- 0.63 0.000% * 0.3643% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 23.20 +/- 0.32 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 32.84 +/- 2.31 0.000% * 0.0762% (0.14 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T QG2 VAL 108 - QG1 VAL 108 2.03 +/- 0.06 99.992% * 98.8127% (1.00 3.44 60.50) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 11.61 +/- 0.18 0.003% * 0.4172% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.05 +/- 0.57 0.004% * 0.2156% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 13.73 +/- 0.20 0.001% * 0.5544% (0.97 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HA VAL 108 - QG2 VAL 108 2.33 +/- 0.07 99.589% * 98.9038% (1.00 3.30 60.50) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.84 +/- 0.04 0.406% * 0.1851% (0.31 0.02 7.39) = 0.001% HA ALA 47 - QG2 VAL 108 13.61 +/- 0.44 0.003% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 14.56 +/- 0.37 0.002% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 17.95 +/- 0.39 0.000% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.5: * O T HB VAL 108 - QG2 VAL 108 2.12 +/- 0.02 99.988% * 96.4222% (1.00 3.00 60.50) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 10.14 +/- 0.43 0.009% * 0.5147% (0.80 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 12.99 +/- 0.26 0.002% * 0.5934% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 16.36 +/- 0.17 0.000% * 0.6371% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 17.97 +/- 0.65 0.000% * 0.5934% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 18.18 +/- 0.54 0.000% * 0.5576% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 19.29 +/- 0.64 0.000% * 0.4158% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 21.97 +/- 0.44 0.000% * 0.1787% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 31.65 +/- 2.37 0.000% * 0.0870% (0.14 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T QG1 VAL 108 - QG2 VAL 108 2.03 +/- 0.06 99.994% * 99.1953% (1.00 3.44 60.50) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 11.58 +/- 0.28 0.003% * 0.2165% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 13.75 +/- 0.32 0.001% * 0.3731% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 13.21 +/- 0.46 0.001% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 14.04 +/- 0.45 0.001% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 2.97 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 = 9.37: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.998% * 96.7677% (1.00 2.00 9.37) = 100.000% kept HA ALA 84 - HA1 GLY 109 11.56 +/- 0.55 0.001% * 0.9154% (0.95 0.02 0.02) = 0.000% T HB2 TRP 49 - HA1 GLY 109 13.96 +/- 0.49 0.000% * 0.7749% (0.80 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.50 +/- 0.35 0.000% * 0.8394% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.55 +/- 0.25 0.000% * 0.7027% (0.73 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.37: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.611% * 96.1496% (1.00 2.00 9.37) = 99.999% kept HA VAL 108 - HA2 GLY 109 4.42 +/- 0.03 0.387% * 0.2968% (0.31 0.02 7.39) = 0.001% T HA CYS 50 - HA2 GLY 109 12.09 +/- 0.48 0.001% * 0.9594% (1.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 12.20 +/- 0.60 0.001% * 0.3953% (0.41 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 16.05 +/- 0.58 0.000% * 0.9279% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 21.45 +/- 0.43 0.000% * 0.8031% (0.84 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.50 +/- 0.21 0.000% * 0.4680% (0.49 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.11 +/- 0.01 99.991% * 90.3368% (1.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 11.15 +/- 0.15 0.005% * 1.2765% (0.92 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 15.51 +/- 0.66 0.001% * 0.8387% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 15.11 +/- 0.34 0.001% * 0.6731% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 15.87 +/- 1.16 0.001% * 0.7275% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.00 +/- 0.85 0.000% * 1.3797% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 17.95 +/- 0.68 0.000% * 1.1072% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.98 +/- 0.89 0.000% * 0.9498% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.00 +/- 0.59 0.000% * 0.5685% (0.41 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 15.96 +/- 0.38 0.001% * 0.3448% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 21.00 +/- 0.63 0.000% * 1.3706% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 22.19 +/- 1.59 0.000% * 0.4268% (0.31 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.11 +/- 0.01 99.547% * 92.4698% (1.00 1.31 9.58) = 99.995% kept HA PHE 55 - QB ALA 110 5.46 +/- 0.28 0.355% * 1.2278% (0.87 0.02 0.47) = 0.005% HA VAL 107 - QB ALA 110 8.34 +/- 0.12 0.027% * 0.4369% (0.31 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.02 +/- 0.61 0.040% * 0.2801% (0.20 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.40 +/- 0.60 0.008% * 1.3874% (0.98 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 9.89 +/- 0.24 0.010% * 0.9086% (0.64 0.02 0.02) = 0.000% T HA ALA 110 - QB ALA 61 11.15 +/- 0.15 0.005% * 1.0474% (0.74 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 10.93 +/- 0.20 0.005% * 0.2912% (0.21 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 12.75 +/- 0.44 0.002% * 0.3935% (0.28 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 16.81 +/- 1.05 0.000% * 1.0267% (0.73 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 14.23 +/- 0.26 0.001% * 0.3233% (0.23 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.50 +/- 0.39 0.000% * 0.2073% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 312.7: * O T HB2 LYS+ 111 - HA LYS+ 111 2.67 +/- 0.09 98.813% * 98.4171% (1.00 7.98 312.72) = 99.998% kept QB GLU- 114 - HA LYS+ 111 5.79 +/- 0.53 1.169% * 0.1396% (0.57 0.02 5.14) = 0.002% HB ILE 119 - HA LYS+ 111 11.42 +/- 0.21 0.016% * 0.0549% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 23.46 +/- 0.48 0.000% * 0.2443% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.75 +/- 0.67 0.000% * 0.2443% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 25.32 +/- 0.30 0.000% * 0.2138% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 23.03 +/- 0.41 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 25.16 +/- 0.42 0.000% * 0.1014% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.44 +/- 0.60 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.76 +/- 0.43 0.000% * 0.2211% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.17 +/- 0.49 0.000% * 0.0549% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.91 +/- 0.51 0.000% * 0.0685% (0.28 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.7: * O T HG2 LYS+ 111 - HA LYS+ 111 3.53 +/- 0.03 99.043% * 98.0045% (1.00 7.31 312.72) = 99.999% kept HB3 PRO 93 - HA LYS+ 111 8.12 +/- 0.52 0.748% * 0.0828% (0.31 0.02 0.02) = 0.001% HB3 ASP- 44 - HA LYS+ 111 12.87 +/- 0.40 0.043% * 0.1948% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.55 +/- 0.44 0.021% * 0.2240% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 13.17 +/- 0.42 0.038% * 0.1202% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 11.69 +/- 0.28 0.077% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 14.89 +/- 0.34 0.018% * 0.0915% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 18.70 +/- 0.89 0.005% * 0.1202% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.29 +/- 1.30 0.002% * 0.2476% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.88 +/- 0.27 0.003% * 0.1518% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.64 +/- 0.30 0.001% * 0.2405% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.52 +/- 0.51 0.001% * 0.2658% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 30.49 +/- 0.56 0.000% * 0.2148% (0.80 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.7: * O T HG3 LYS+ 111 - HA LYS+ 111 2.26 +/- 0.04 99.864% * 99.1487% (1.00 7.31 312.72) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 7.05 +/- 0.48 0.134% * 0.1017% (0.38 0.02 25.17) = 0.000% HG12 ILE 89 - HA LYS+ 111 15.04 +/- 0.63 0.001% * 0.2687% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 17.29 +/- 0.66 0.001% * 0.1017% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 24.22 +/- 0.54 0.000% * 0.1215% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 24.02 +/- 0.57 0.000% * 0.0925% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.91 +/- 0.85 0.000% * 0.1115% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.80 +/- 0.48 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * T HD2 LYS+ 111 - HA LYS+ 111 3.05 +/- 0.26 99.458% * 97.9786% (1.00 6.21 312.72) = 99.998% kept HB3 MET 92 - HA LYS+ 111 8.58 +/- 1.25 0.272% * 0.3095% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HA LYS+ 111 8.62 +/- 0.35 0.240% * 0.2739% (0.87 0.02 0.02) = 0.001% QD LYS+ 106 - HA LYS+ 111 12.74 +/- 0.89 0.021% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.79 +/- 0.35 0.003% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 19.85 +/- 0.40 0.002% * 0.2832% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.11 +/- 1.60 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 21.38 +/- 0.57 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.87 +/- 0.84 0.002% * 0.0487% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.90 +/- 0.48 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 27.82 +/- 0.67 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * T HD3 LYS+ 111 - HA LYS+ 111 4.15 +/- 0.07 99.497% * 98.6169% (1.00 6.21 312.72) = 99.999% kept QB ALA 57 - HA LYS+ 111 10.42 +/- 0.14 0.401% * 0.3171% (1.00 0.02 0.02) = 0.001% HD2 LYS+ 74 - HA LYS+ 111 16.12 +/- 0.47 0.030% * 0.2654% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 15.03 +/- 0.57 0.046% * 0.0884% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 19.02 +/- 0.46 0.011% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.87 +/- 0.84 0.009% * 0.0792% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.95 +/- 0.94 0.001% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.90 +/- 0.48 0.005% * 0.0629% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 312.7: * T QE LYS+ 111 - HA LYS+ 111 2.82 +/- 0.29 99.983% * 99.4651% (1.00 5.62 312.72) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 12.34 +/- 0.35 0.016% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.09 +/- 0.37 0.000% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.96 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 = 312.7: * O T HA LYS+ 111 - HB2 LYS+ 111 2.67 +/- 0.09 99.988% * 99.7556% (1.00 7.98 312.72) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 12.12 +/- 0.40 0.012% * 0.1616% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.44 +/- 0.60 0.000% * 0.0502% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.72 +/- 0.61 0.000% * 0.0325% (0.13 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.7: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.75 +/- 0.03 99.116% * 97.5627% (1.00 7.31 312.72) = 99.999% kept HB2 LEU 31 - HG3 GLN 30 7.19 +/- 0.79 0.714% * 0.0531% (0.20 0.02 51.41) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.48 +/- 0.57 0.064% * 0.0823% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.34 +/- 0.59 0.008% * 0.1937% (0.73 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 12.39 +/- 0.44 0.012% * 0.1196% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.66 +/- 0.63 0.004% * 0.2228% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 12.49 +/- 0.91 0.013% * 0.0495% (0.19 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 12.51 +/- 0.39 0.011% * 0.0412% (0.15 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 11.89 +/- 0.55 0.016% * 0.0240% (0.09 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 15.07 +/- 0.42 0.004% * 0.0910% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 14.39 +/- 0.63 0.005% * 0.0481% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 14.01 +/- 0.66 0.006% * 0.0389% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.32 +/- 0.34 0.005% * 0.0429% (0.16 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 17.70 +/- 1.06 0.001% * 0.1196% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 13.37 +/- 0.85 0.008% * 0.0183% (0.07 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 19.09 +/- 0.35 0.001% * 0.1510% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.21 +/- 0.91 0.003% * 0.0448% (0.17 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 21.65 +/- 1.35 0.000% * 0.2463% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 23.31 +/- 0.54 0.000% * 0.2392% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 17.34 +/- 0.72 0.002% * 0.0240% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.94 +/- 0.69 0.000% * 0.2644% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.81 +/- 0.65 0.004% * 0.0083% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.29 +/- 0.76 0.000% * 0.2136% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.78 +/- 0.86 0.001% * 0.0165% (0.06 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 22.72 +/- 1.01 0.000% * 0.0304% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 26.61 +/- 0.83 0.000% * 0.0536% (0.20 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 312.7: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.02 93.436% * 98.9214% (1.00 7.29 312.72) = 99.998% kept HG LEU 71 - HG3 GLN 30 6.26 +/- 1.69 3.725% * 0.0224% (0.08 0.02 0.02) = 0.001% HB3 LEU 71 - HG3 GLN 30 6.93 +/- 0.96 0.940% * 0.0245% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LYS+ 111 8.45 +/- 0.48 0.203% * 0.1019% (0.38 0.02 25.17) = 0.000% HG13 ILE 19 - HG3 GLN 30 6.50 +/- 1.17 1.649% * 0.0108% (0.04 0.02 1.55) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 14.61 +/- 0.79 0.007% * 0.2691% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 11.94 +/- 0.66 0.025% * 0.0205% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.23 +/- 0.77 0.002% * 0.1019% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 14.17 +/- 1.30 0.010% * 0.0186% (0.07 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 17.01 +/- 0.96 0.003% * 0.0541% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.73 +/- 0.67 0.000% * 0.0926% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 23.85 +/- 0.73 0.000% * 0.1217% (0.45 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 24.67 +/- 0.79 0.000% * 0.1116% (0.41 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.22 +/- 0.73 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 26.73 +/- 0.73 0.000% * 0.0546% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.14 +/- 0.97 0.000% * 0.0205% (0.08 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 312.7: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.24 +/- 0.44 99.701% * 97.6704% (1.00 6.62 312.72) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.78 +/- 0.51 0.217% * 0.0532% (0.18 0.02 4.29) = 0.000% HB3 MET 92 - HB2 LYS+ 111 9.76 +/- 1.36 0.030% * 0.2894% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.50 +/- 0.42 0.022% * 0.2561% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 11.03 +/- 1.02 0.012% * 0.2144% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.83 +/- 0.36 0.001% * 0.2648% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 19.39 +/- 1.65 0.001% * 0.2028% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 14.32 +/- 0.88 0.003% * 0.0408% (0.14 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 19.97 +/- 0.68 0.000% * 0.2648% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 20.11 +/- 0.70 0.000% * 0.2028% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.54 +/- 1.13 0.006% * 0.0117% (0.04 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 14.57 +/- 0.81 0.003% * 0.0183% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 17.98 +/- 1.04 0.001% * 0.0408% (0.14 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.38 +/- 1.42 0.001% * 0.0431% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 20.48 +/- 0.83 0.000% * 0.0456% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.91 +/- 0.60 0.000% * 0.0584% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.49 +/- 0.85 0.000% * 0.0582% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 17.01 +/- 0.80 0.001% * 0.0092% (0.03 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.69 +/- 0.79 0.000% * 0.0515% (0.17 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.65 +/- 0.89 0.000% * 0.0911% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 26.35 +/- 0.81 0.000% * 0.0532% (0.18 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.26 +/- 1.05 0.000% * 0.0593% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 312.7: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.01 +/- 0.09 95.092% * 98.3856% (1.00 6.62 312.72) = 99.997% kept T QD LYS+ 33 - HG3 GLN 30 5.31 +/- 0.81 4.810% * 0.0536% (0.18 0.02 0.84) = 0.003% QB ALA 57 - HB2 LYS+ 111 11.97 +/- 0.14 0.024% * 0.2968% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.32 +/- 0.64 0.022% * 0.0499% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 13.63 +/- 0.74 0.012% * 0.0827% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 16.99 +/- 0.52 0.003% * 0.2484% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 18.17 +/- 0.51 0.002% * 0.2667% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.54 +/- 1.13 0.025% * 0.0118% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.79 +/- 0.57 0.003% * 0.0596% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 20.48 +/- 0.83 0.001% * 0.0742% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.69 +/- 1.04 0.000% * 0.2667% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 17.01 +/- 0.80 0.003% * 0.0149% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.91 +/- 0.60 0.001% * 0.0589% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 21.85 +/- 0.99 0.001% * 0.0166% (0.06 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 27.15 +/- 0.92 0.000% * 0.0536% (0.18 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 28.51 +/- 0.92 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 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 = 312.7: * T QE LYS+ 111 - HB2 LYS+ 111 3.50 +/- 0.53 97.436% * 99.3382% (1.00 6.06 312.72) = 99.999% kept HB2 CYS 21 - HG3 GLN 30 7.00 +/- 0.80 2.495% * 0.0373% (0.11 0.02 0.02) = 0.001% HB2 PHE 45 - HB2 LYS+ 111 12.78 +/- 0.52 0.052% * 0.3104% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.96 +/- 0.70 0.014% * 0.0624% (0.19 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 22.51 +/- 0.55 0.002% * 0.1858% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.65 +/- 0.76 0.001% * 0.0659% (0.20 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.53, 1.33, 24.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.7: * O T HA LYS+ 111 - HG2 LYS+ 111 3.53 +/- 0.03 99.918% * 99.8233% (1.00 7.31 312.72) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.60 +/- 0.39 0.082% * 0.1767% (0.65 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.7: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.75 +/- 0.03 97.803% * 98.2747% (1.00 7.31 312.72) = 99.997% kept QB GLU- 114 - HG2 LYS+ 111 5.30 +/- 0.43 2.189% * 0.1521% (0.57 0.02 5.14) = 0.003% HB ILE 119 - HG2 LYS+ 111 13.45 +/- 0.25 0.007% * 0.0598% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 25.21 +/- 0.60 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 25.80 +/- 0.85 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.79 +/- 0.68 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 27.01 +/- 0.43 0.000% * 0.2331% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 26.61 +/- 0.83 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 30.31 +/- 0.73 0.000% * 0.2410% (0.90 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 26.85 +/- 0.53 0.000% * 0.1105% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.24 +/- 0.63 0.000% * 0.0598% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 27.04 +/- 0.83 0.000% * 0.0747% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 312.7: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.997% * 99.1085% (1.00 6.98 312.72) = 100.000% kept HD2 LYS+ 112 - HG2 LYS+ 111 10.45 +/- 0.49 0.002% * 0.1065% (0.38 0.02 25.17) = 0.000% T HG12 ILE 89 - HG2 LYS+ 111 13.34 +/- 0.89 0.001% * 0.2814% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.29 +/- 0.62 0.000% * 0.1065% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 24.65 +/- 0.75 0.000% * 0.1273% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.66 +/- 0.73 0.000% * 0.0968% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 25.41 +/- 1.00 0.000% * 0.1167% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 25.80 +/- 0.68 0.000% * 0.0562% (0.20 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.90 +/- 0.09 99.595% * 97.9786% (1.00 6.21 312.72) = 99.999% kept HB3 MET 92 - HG2 LYS+ 111 8.19 +/- 1.53 0.294% * 0.3095% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HG2 LYS+ 111 9.93 +/- 0.48 0.065% * 0.2739% (0.87 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 111 10.98 +/- 0.93 0.041% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 19.35 +/- 0.33 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 20.08 +/- 0.70 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 19.59 +/- 1.76 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 21.08 +/- 0.70 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.83 +/- 0.73 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 22.03 +/- 0.88 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.37 +/- 0.98 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.28 +/- 0.02 99.994% * 98.6169% (1.00 6.21 312.72) = 100.000% kept QB ALA 57 - HG2 LYS+ 111 12.53 +/- 0.17 0.004% * 0.3171% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 111 17.03 +/- 0.62 0.001% * 0.2655% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 15.68 +/- 0.69 0.001% * 0.0884% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 20.72 +/- 0.53 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.83 +/- 0.73 0.000% * 0.0629% (0.20 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.14 +/- 0.96 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 22.03 +/- 0.88 0.000% * 0.0792% (0.25 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 312.7: * O T QE LYS+ 111 - HG2 LYS+ 111 3.02 +/- 0.09 99.972% * 99.4651% (1.00 5.62 312.72) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 12.02 +/- 0.55 0.027% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.25 +/- 0.63 0.001% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.7: * O T HA LYS+ 111 - HG3 LYS+ 111 2.26 +/- 0.04 99.984% * 99.7755% (1.00 7.31 312.72) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 10.06 +/- 0.42 0.014% * 0.1765% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.30 +/- 0.43 0.002% * 0.0189% (0.07 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 17.29 +/- 0.66 0.001% * 0.0292% (0.11 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 312.7: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.02 97.936% * 98.0584% (1.00 7.29 312.72) = 99.997% kept QB GLU- 114 - HG3 LYS+ 111 6.10 +/- 0.49 1.570% * 0.1524% (0.57 0.02 5.14) = 0.002% T HB ILE 19 - HG2 LYS+ 74 7.90 +/- 0.52 0.314% * 0.0140% (0.05 0.02 7.23) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.16 +/- 1.20 0.085% * 0.0285% (0.11 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 13.26 +/- 0.22 0.013% * 0.0599% (0.22 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 11.94 +/- 0.66 0.026% * 0.0140% (0.05 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 13.94 +/- 0.84 0.010% * 0.0285% (0.11 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 11.86 +/- 0.49 0.026% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 16.16 +/- 0.87 0.004% * 0.0258% (0.10 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 17.20 +/- 1.72 0.003% * 0.0250% (0.09 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.68 +/- 0.50 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.88 +/- 0.92 0.005% * 0.0163% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.72 +/- 0.76 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.23 +/- 0.77 0.002% * 0.0288% (0.11 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.64 +/- 0.56 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.81 +/- 0.35 0.000% * 0.2335% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 26.73 +/- 0.73 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.56 +/- 1.49 0.002% * 0.0118% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 26.70 +/- 0.44 0.000% * 0.1107% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 30.45 +/- 0.58 0.000% * 0.2414% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.46 +/- 0.56 0.000% * 0.0599% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 17.98 +/- 1.26 0.002% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.97 +/- 0.67 0.000% * 0.0748% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.05 +/- 0.96 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 312.7: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.821% * 97.6662% (1.00 6.98 312.72) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 5.92 +/- 1.05 0.130% * 0.0217% (0.08 0.02 6.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.46 +/- 0.57 0.009% * 0.0863% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 10.08 +/- 1.79 0.005% * 0.0276% (0.10 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 11.92 +/- 0.56 0.001% * 0.1254% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 13.57 +/- 0.42 0.000% * 0.2032% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 7.44 +/- 0.62 0.019% * 0.0046% (0.02 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 10.84 +/- 1.48 0.003% * 0.0250% (0.09 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 11.17 +/- 0.37 0.002% * 0.0432% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 9.60 +/- 0.88 0.004% * 0.0102% (0.04 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.97 +/- 0.45 0.000% * 0.2337% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 9.60 +/- 0.67 0.004% * 0.0092% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 14.09 +/- 0.49 0.000% * 0.0954% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 20.72 +/- 1.27 0.000% * 0.2583% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.68 +/- 0.96 0.000% * 0.1254% (0.45 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 13.33 +/- 1.06 0.001% * 0.0134% (0.05 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 15.49 +/- 0.47 0.000% * 0.0296% (0.11 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 21.24 +/- 0.32 0.000% * 0.1584% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.45 +/- 0.42 0.000% * 0.0134% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.99 +/- 0.46 0.000% * 0.2509% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.32 +/- 0.68 0.000% * 0.2773% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.29 +/- 0.62 0.000% * 0.0299% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 19.50 +/- 1.01 0.000% * 0.0268% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 30.76 +/- 0.74 0.000% * 0.2240% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.52 +/- 1.36 0.000% * 0.0169% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 22.79 +/- 0.70 0.000% * 0.0239% (0.09 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 312.7: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.79 +/- 0.15 98.761% * 97.4041% (1.00 5.40 312.72) = 99.998% kept HB3 MET 92 - HG3 LYS+ 111 7.65 +/- 1.48 0.379% * 0.3537% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HG3 LYS+ 111 8.83 +/- 0.45 0.108% * 0.3130% (0.87 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.53 +/- 0.26 0.651% * 0.0346% (0.10 0.02 39.84) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 12.18 +/- 0.88 0.017% * 0.2621% (0.73 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 10.81 +/- 0.68 0.033% * 0.0335% (0.09 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 13.05 +/- 0.97 0.011% * 0.0378% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 19.46 +/- 0.33 0.001% * 0.3236% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.12 +/- 0.54 0.001% * 0.3236% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 20.76 +/- 1.67 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 12.17 +/- 0.90 0.017% * 0.0076% (0.02 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 21.80 +/- 0.61 0.000% * 0.2479% (0.69 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 16.27 +/- 1.33 0.003% * 0.0280% (0.08 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.57 +/- 1.69 0.012% * 0.0060% (0.02 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 17.97 +/- 1.36 0.002% * 0.0265% (0.07 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.17 +/- 0.62 0.001% * 0.0714% (0.20 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.69 +/- 0.96 0.001% * 0.0386% (0.11 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 21.44 +/- 0.88 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 20.65 +/- 1.13 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 22.67 +/- 1.34 0.000% * 0.0346% (0.10 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.10 +/- 0.82 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.77 +/- 0.65 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.826, support = 5.43, residual support = 286.5: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.93 +/- 0.03 27.931% * 90.1245% (1.00 5.40 312.72) = 80.900% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.50 +/- 0.16 71.940% * 8.2612% (0.09 5.54 175.45) = 19.100% kept QB ALA 57 - HG2 LYS+ 74 7.51 +/- 0.58 0.106% * 0.0356% (0.11 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.52 +/- 0.20 0.008% * 0.3332% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.59 +/- 0.57 0.001% * 0.2789% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 16.18 +/- 0.60 0.001% * 0.0928% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.76 +/- 0.49 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.08 +/- 0.82 0.002% * 0.0320% (0.10 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 12.17 +/- 0.90 0.006% * 0.0071% (0.02 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.57 +/- 1.69 0.004% * 0.0089% (0.03 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 21.44 +/- 0.88 0.000% * 0.0833% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.17 +/- 0.62 0.000% * 0.0661% (0.20 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.36 +/- 0.92 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.20 +/- 0.76 0.000% * 0.0357% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.89 +/- 1.27 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 23.55 +/- 1.58 0.000% * 0.0320% (0.10 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 312.7: * O T QE LYS+ 111 - HG3 LYS+ 111 2.04 +/- 0.20 99.848% * 99.3499% (1.00 5.44 312.72) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.81 +/- 0.71 0.115% * 0.0221% (0.06 0.02 7.67) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 8.09 +/- 0.37 0.034% * 0.0369% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 11.97 +/- 0.46 0.003% * 0.3454% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.17 +/- 0.49 0.000% * 0.2067% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.48 +/- 0.71 0.000% * 0.0390% (0.11 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * T HA LYS+ 111 - HD2 LYS+ 111 3.05 +/- 0.26 99.960% * 99.5337% (1.00 6.21 312.72) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 12.05 +/- 0.62 0.035% * 0.2075% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.11 +/- 1.60 0.001% * 0.0839% (0.26 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.87 +/- 0.84 0.002% * 0.0491% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 19.57 +/- 1.04 0.002% * 0.0318% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.37 +/- 1.48 0.000% * 0.0542% (0.17 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 27.82 +/- 0.67 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.35 +/- 0.35 0.000% * 0.0156% (0.05 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 312.7: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.44 91.245% * 97.0497% (1.00 6.62 312.72) = 99.998% kept QB GLU- 114 - HD2 LYS+ 111 5.55 +/- 0.52 0.463% * 0.1661% (0.57 0.02 5.14) = 0.001% HB3 GLU- 100 - QD LYS+ 38 4.30 +/- 1.11 7.111% * 0.0061% (0.02 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 6.52 +/- 1.17 0.441% * 0.0390% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 7.24 +/- 0.92 0.199% * 0.0445% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 7.15 +/- 1.51 0.262% * 0.0185% (0.06 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.82 +/- 1.95 0.209% * 0.0213% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.44 +/- 0.67 0.034% * 0.0445% (0.15 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.57 +/- 0.68 0.003% * 0.0653% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 14.18 +/- 1.43 0.004% * 0.0434% (0.15 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.87 +/- 0.93 0.005% * 0.0219% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 13.05 +/- 1.22 0.004% * 0.0219% (0.07 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 19.39 +/- 1.65 0.001% * 0.0767% (0.26 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 18.67 +/- 1.35 0.001% * 0.0760% (0.26 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 13.27 +/- 0.69 0.003% * 0.0100% (0.03 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 17.98 +/- 1.04 0.001% * 0.0373% (0.13 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 16.12 +/- 1.05 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 14.57 +/- 0.81 0.002% * 0.0107% (0.04 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.22 +/- 0.81 0.001% * 0.0254% (0.09 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 17.01 +/- 0.80 0.001% * 0.0219% (0.07 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.09 +/- 0.69 0.004% * 0.0049% (0.02 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.17 +/- 0.96 0.000% * 0.0373% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.92 +/- 0.80 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.67 +/- 1.10 0.000% * 0.0665% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 26.53 +/- 0.74 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 16.84 +/- 0.95 0.001% * 0.0192% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 22.17 +/- 0.99 0.000% * 0.0688% (0.23 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 20.48 +/- 0.83 0.000% * 0.0449% (0.15 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.42 +/- 0.96 0.000% * 0.0760% (0.26 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.16 +/- 0.85 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 27.25 +/- 0.63 0.000% * 0.2545% (0.87 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.60 +/- 0.72 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 19.34 +/- 1.34 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.74 +/- 0.58 0.001% * 0.0107% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 21.39 +/- 1.42 0.000% * 0.0315% (0.11 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 16.81 +/- 1.36 0.001% * 0.0091% (0.03 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.22 +/- 0.80 0.000% * 0.0219% (0.07 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.95 +/- 0.72 0.000% * 0.1206% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.26 +/- 1.05 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 32.42 +/- 1.08 0.000% * 0.2631% (0.90 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.83 +/- 0.78 0.000% * 0.0198% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.64 +/- 0.95 0.000% * 0.0403% (0.14 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.46 +/- 0.79 0.000% * 0.0816% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 20.62 +/- 0.76 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 26.86 +/- 1.01 0.000% * 0.0653% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.46 +/- 0.75 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.65 +/- 0.89 0.000% * 0.0221% (0.08 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 22.77 +/- 0.48 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 2 structures by 0.02 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.854, support = 6.14, residual support = 296.7: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.90 +/- 0.09 23.207% * 91.4966% (1.00 6.21 312.72) = 84.508% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.14 76.196% * 5.1083% (0.06 5.75 209.31) = 15.491% kept T HG2 LYS+ 99 - QD LYS+ 38 6.03 +/- 0.73 0.399% * 0.0199% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 102 8.51 +/- 1.14 0.050% * 0.0691% (0.23 0.02 1.13) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.61 +/- 0.69 0.047% * 0.0377% (0.13 0.02 1.48) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.56 +/- 0.91 0.015% * 0.0910% (0.31 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 9.10 +/- 1.08 0.032% * 0.0346% (0.12 0.02 0.89) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 11.61 +/- 1.72 0.009% * 0.0617% (0.21 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 13.12 +/- 0.74 0.003% * 0.1322% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.08 +/- 0.91 0.001% * 0.2141% (0.73 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 11.49 +/- 1.42 0.008% * 0.0346% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 13.46 +/- 0.99 0.003% * 0.0764% (0.26 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.59 +/- 0.78 0.001% * 0.2463% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.17 +/- 0.79 0.003% * 0.0455% (0.15 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.72 +/- 1.00 0.004% * 0.0328% (0.11 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.17 +/- 0.89 0.005% * 0.0256% (0.09 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 15.89 +/- 0.85 0.001% * 0.1006% (0.34 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.32 +/- 0.35 0.004% * 0.0220% (0.07 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.45 +/- 0.85 0.004% * 0.0099% (0.03 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.63 +/- 1.26 0.000% * 0.1322% (0.45 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.13 +/- 1.11 0.001% * 0.0263% (0.09 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.48 +/- 0.57 0.000% * 0.1669% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.85 +/- 1.60 0.000% * 0.2722% (0.92 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.43 +/- 1.38 0.001% * 0.0560% (0.19 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 17.91 +/- 1.25 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 17.64 +/- 1.46 0.001% * 0.0436% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 19.59 +/- 1.76 0.000% * 0.0771% (0.26 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 19.20 +/- 1.22 0.000% * 0.0712% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.35 +/- 0.75 0.000% * 0.2644% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.79 +/- 0.65 0.000% * 0.0405% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.67 +/- 0.92 0.001% * 0.0139% (0.05 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.71 +/- 0.98 0.000% * 0.2922% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.00 +/- 0.87 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 16.79 +/- 1.12 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.21 +/- 1.20 0.001% * 0.0119% (0.04 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.52 +/- 0.76 0.000% * 0.0448% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.80 +/- 0.55 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 22.03 +/- 0.88 0.000% * 0.0452% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.95 +/- 1.41 0.000% * 0.0417% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.24 +/- 1.52 0.000% * 0.0238% (0.08 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.19 +/- 0.93 0.000% * 0.0154% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.75 +/- 0.70 0.000% * 0.0362% (0.12 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.95 +/- 0.92 0.001% * 0.0070% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.31 +/- 0.88 0.000% * 0.2361% (0.80 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.99 +/- 0.39 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 18.64 +/- 0.71 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.37 +/- 0.68 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.03 +/- 0.56 0.000% * 0.0205% (0.07 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 19.36 +/- 0.44 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.37 +/- 0.98 0.000% * 0.0222% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.20 +/- 0.35 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 25.08 +/- 0.47 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 312.7: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.79 +/- 0.15 98.916% * 98.1211% (1.00 5.40 312.72) = 100.000% kept HD2 LYS+ 112 - HD2 LYS+ 111 9.04 +/- 0.76 0.113% * 0.1364% (0.38 0.02 25.17) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 6.74 +/- 0.68 0.654% * 0.0093% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.78 +/- 1.29 0.184% * 0.0324% (0.09 0.02 1.13) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 15.78 +/- 1.20 0.004% * 0.3603% (0.99 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 14.44 +/- 1.43 0.006% * 0.0942% (0.26 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 11.08 +/- 0.84 0.030% * 0.0123% (0.03 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.82 +/- 1.44 0.027% * 0.0112% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.57 +/- 1.69 0.012% * 0.0209% (0.06 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.61 +/- 0.80 0.008% * 0.0250% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.98 +/- 0.81 0.018% * 0.0110% (0.03 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.57 +/- 0.96 0.008% * 0.0229% (0.06 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 15.30 +/- 0.85 0.004% * 0.0426% (0.12 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.69 +/- 0.96 0.001% * 0.1364% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 16.29 +/- 0.93 0.003% * 0.0391% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.92 +/- 1.27 0.003% * 0.0209% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 20.76 +/- 1.67 0.001% * 0.0950% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 21.44 +/- 0.88 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 25.88 +/- 1.01 0.000% * 0.1630% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.13 +/- 1.07 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.78 +/- 0.84 0.000% * 0.1240% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 20.65 +/- 1.13 0.001% * 0.0357% (0.10 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.36 +/- 0.97 0.000% * 0.0552% (0.15 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.66 +/- 0.87 0.000% * 0.1495% (0.41 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.09 +/- 0.58 0.001% * 0.0271% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 20.90 +/- 1.07 0.001% * 0.0188% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.37 +/- 1.00 0.002% * 0.0054% (0.01 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 23.93 +/- 1.54 0.000% * 0.0357% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.02 +/- 0.94 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.77 +/- 0.65 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.10 +/- 0.82 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 28.51 +/- 0.70 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 312.7: * O T QE LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.10 99.995% * 98.9094% (1.00 4.97 312.72) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 14.06 +/- 0.97 0.002% * 0.3762% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.40 +/- 1.40 0.001% * 0.0983% (0.25 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 19.87 +/- 1.68 0.000% * 0.1040% (0.26 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 18.25 +/- 0.98 0.000% * 0.0576% (0.14 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 17.17 +/- 1.12 0.001% * 0.0345% (0.09 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 19.10 +/- 1.08 0.000% * 0.0589% (0.15 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.06 +/- 0.93 0.000% * 0.2251% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.97 +/- 0.79 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 19.12 +/- 0.78 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.25 +/- 0.39 0.000% * 0.0283% (0.07 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.50 +/- 0.99 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * T HA LYS+ 111 - HD3 LYS+ 111 4.15 +/- 0.07 99.846% * 99.1911% (1.00 6.21 312.72) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.71 +/- 0.63 0.133% * 0.2068% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.87 +/- 0.84 0.009% * 0.0791% (0.25 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 19.57 +/- 1.04 0.010% * 0.0512% (0.16 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.95 +/- 0.94 0.001% * 0.2864% (0.90 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 27.20 +/- 0.87 0.001% * 0.1853% (0.58 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 312.7: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.01 +/- 0.09 85.949% * 95.6877% (1.00 6.62 312.72) = 99.980% kept T HG3 GLN 30 - QD LYS+ 33 5.31 +/- 0.81 4.346% * 0.1262% (0.44 0.02 0.84) = 0.007% QB GLU- 15 - QD LYS+ 33 7.16 +/- 1.65 1.521% * 0.2569% (0.89 0.02 0.02) = 0.005% QB GLU- 114 - HD3 LYS+ 111 5.79 +/- 0.37 1.811% * 0.1638% (0.57 0.02 5.14) = 0.004% HB2 GLN 30 - QD LYS+ 33 5.35 +/- 0.52 3.222% * 0.0577% (0.20 0.02 0.84) = 0.002% HB3 PRO 68 - QD LYS+ 65 6.52 +/- 1.17 1.192% * 0.0621% (0.21 0.02 0.02) = 0.001% HB2 GLN 17 - QD LYS+ 65 7.24 +/- 0.92 0.694% * 0.0710% (0.25 0.02 0.02) = 0.001% HB ILE 19 - QD LYS+ 33 8.31 +/- 1.04 0.253% * 0.1262% (0.44 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 7.15 +/- 1.51 0.775% * 0.0294% (0.10 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.44 +/- 0.67 0.100% * 0.0710% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.59 +/- 1.48 0.020% * 0.2569% (0.89 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.33 +/- 1.06 0.022% * 0.2325% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 13.75 +/- 1.62 0.012% * 0.2249% (0.78 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 11.90 +/- 0.86 0.026% * 0.0721% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 15.06 +/- 1.58 0.007% * 0.1066% (0.37 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.77 +/- 0.31 0.010% * 0.0644% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.87 +/- 0.93 0.016% * 0.0349% (0.12 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 13.27 +/- 0.69 0.013% * 0.0159% (0.06 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.22 +/- 0.81 0.003% * 0.0405% (0.14 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 17.01 +/- 0.80 0.003% * 0.0349% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.62 +/- 0.95 0.001% * 0.1468% (0.51 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 20.48 +/- 0.83 0.001% * 0.0716% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.60 +/- 0.72 0.003% * 0.0159% (0.06 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.81 +/- 0.67 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.69 +/- 1.04 0.000% * 0.2592% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.19 +/- 0.76 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.65 +/- 0.75 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 28.23 +/- 0.42 0.000% * 0.2509% (0.87 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 23.28 +/- 1.23 0.000% * 0.0577% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.64 +/- 0.95 0.000% * 0.0642% (0.22 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 28.51 +/- 0.92 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 27.95 +/- 0.56 0.000% * 0.1189% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 32.34 +/- 0.96 0.000% * 0.2594% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.10 +/- 0.84 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.46 +/- 0.75 0.001% * 0.0199% (0.07 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.40 +/- 0.96 0.000% * 0.0804% (0.28 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1407 (1.33, 1.64, 29.56 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.7: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.28 +/- 0.02 99.843% * 94.7792% (1.00 6.21 312.72) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.28 +/- 0.62 0.051% * 0.2713% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.77 +/- 0.27 0.017% * 0.2192% (0.72 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.61 +/- 0.69 0.043% * 0.0632% (0.21 0.02 1.48) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 11.69 +/- 0.77 0.006% * 0.2455% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.08 +/- 0.75 0.009% * 0.0943% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 12.34 +/- 0.69 0.004% * 0.1369% (0.45 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.58 +/- 0.68 0.004% * 0.1227% (0.40 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 15.66 +/- 0.71 0.001% * 0.2218% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.72 +/- 1.00 0.004% * 0.0549% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.02 +/- 0.59 0.001% * 0.2527% (0.83 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 12.17 +/- 0.89 0.005% * 0.0428% (0.14 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.39 +/- 1.44 0.001% * 0.2286% (0.75 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 16.05 +/- 0.97 0.001% * 0.1987% (0.65 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 13.10 +/- 0.64 0.003% * 0.0471% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.54 +/- 0.64 0.000% * 0.2551% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 15.55 +/- 0.71 0.001% * 0.1042% (0.34 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 15.83 +/- 0.51 0.001% * 0.0934% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 18.43 +/- 0.41 0.000% * 0.1227% (0.40 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 19.64 +/- 1.56 0.000% * 0.1550% (0.51 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.60 +/- 1.23 0.000% * 0.1369% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 22.67 +/- 1.47 0.000% * 0.2820% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 21.32 +/- 0.43 0.000% * 0.1729% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 17.21 +/- 0.49 0.001% * 0.0422% (0.14 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.79 +/- 0.65 0.000% * 0.0678% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.67 +/- 0.92 0.001% * 0.0233% (0.08 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.00 +/- 0.87 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 25.49 +/- 0.73 0.000% * 0.2739% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.67 +/- 1.04 0.000% * 0.0845% (0.28 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.52 +/- 0.76 0.000% * 0.0749% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.14 +/- 0.96 0.000% * 0.2737% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.61 +/- 0.91 0.000% * 0.3027% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 22.03 +/- 0.88 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.95 +/- 1.41 0.000% * 0.0698% (0.23 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.75 +/- 0.70 0.000% * 0.0605% (0.20 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.19 +/- 0.93 0.000% * 0.0258% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.95 +/- 0.92 0.001% * 0.0117% (0.04 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.37 +/- 0.68 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.41 +/- 0.98 0.000% * 0.2446% (0.80 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 312.7: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.93 +/- 0.03 92.031% * 97.1650% (1.00 5.40 312.72) = 99.988% kept HG LEU 71 - QD LYS+ 33 5.53 +/- 1.33 5.194% * 0.1326% (0.37 0.02 0.02) = 0.008% HB3 LEU 71 - QD LYS+ 33 5.96 +/- 1.27 2.287% * 0.1446% (0.40 0.02 0.02) = 0.004% HG13 ILE 19 - QD LYS+ 33 8.24 +/- 1.40 0.334% * 0.0638% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.57 +/- 0.58 0.046% * 0.1351% (0.38 0.02 25.17) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 11.61 +/- 1.34 0.030% * 0.1100% (0.31 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 15.24 +/- 1.12 0.005% * 0.3568% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 15.08 +/- 0.82 0.005% * 0.1211% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.57 +/- 1.69 0.014% * 0.0334% (0.09 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.61 +/- 0.80 0.010% * 0.0400% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.98 +/- 0.81 0.022% * 0.0176% (0.05 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.57 +/- 0.96 0.010% * 0.0366% (0.10 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.15 +/- 0.46 0.001% * 0.3197% (0.89 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.92 +/- 1.27 0.004% * 0.0334% (0.09 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.20 +/- 0.76 0.001% * 0.1351% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 21.44 +/- 0.88 0.001% * 0.0891% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.13 +/- 1.07 0.002% * 0.0304% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.36 +/- 0.92 0.000% * 0.3226% (0.90 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.36 +/- 0.97 0.000% * 0.0883% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.95 +/- 0.83 0.000% * 0.1228% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 26.31 +/- 0.86 0.000% * 0.1614% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 27.12 +/- 0.92 0.000% * 0.1480% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 27.08 +/- 1.45 0.000% * 0.1211% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 27.61 +/- 0.81 0.000% * 0.0712% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 312.7: * O T QE LYS+ 111 - HD3 LYS+ 111 2.53 +/- 0.10 99.979% * 98.2676% (1.00 4.97 312.72) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.33 +/- 0.68 0.014% * 0.2004% (0.51 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 14.08 +/- 0.78 0.004% * 0.3737% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.57 +/- 0.63 0.001% * 0.3349% (0.85 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 18.25 +/- 0.98 0.001% * 0.0925% (0.23 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 17.17 +/- 1.12 0.001% * 0.0554% (0.14 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.97 +/- 0.79 0.000% * 0.0978% (0.25 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.97 +/- 1.04 0.000% * 0.3540% (0.90 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 24.26 +/- 0.81 0.000% * 0.2237% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 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 = 312.7: * T HA LYS+ 111 - QE LYS+ 111 2.82 +/- 0.29 99.890% * 99.7705% (1.00 5.62 312.72) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.42 +/- 0.82 0.110% * 0.2295% (0.65 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 312.7: * T HB2 LYS+ 111 - QE LYS+ 111 3.50 +/- 0.53 97.162% * 97.9234% (1.00 6.06 312.72) = 99.995% kept QB GLU- 114 - QE LYS+ 111 6.42 +/- 0.70 2.773% * 0.1831% (0.57 0.02 5.14) = 0.005% HB ILE 119 - QE LYS+ 111 12.34 +/- 0.64 0.056% * 0.0720% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 23.39 +/- 0.63 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.28 +/- 0.73 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.78 +/- 0.67 0.002% * 0.1574% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 25.12 +/- 0.55 0.001% * 0.2805% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.65 +/- 0.76 0.001% * 0.1574% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 24.94 +/- 0.66 0.001% * 0.1330% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 28.98 +/- 0.78 0.000% * 0.2901% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.52 +/- 0.71 0.001% * 0.0720% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.62 +/- 0.93 0.001% * 0.0899% (0.28 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 312.7: * O T HG2 LYS+ 111 - QE LYS+ 111 3.02 +/- 0.09 99.712% * 97.4221% (1.00 5.62 312.72) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.07 +/- 0.76 0.184% * 0.1069% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 11.98 +/- 0.55 0.027% * 0.1553% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 13.77 +/- 0.67 0.012% * 0.2516% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 11.26 +/- 0.69 0.042% * 0.0535% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.53 +/- 0.66 0.006% * 0.2894% (0.84 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 14.01 +/- 0.60 0.011% * 0.1182% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 20.25 +/- 1.43 0.001% * 0.3198% (0.92 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.47 +/- 1.06 0.002% * 0.1553% (0.45 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 19.39 +/- 0.64 0.002% * 0.1962% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.89 +/- 0.67 0.000% * 0.3107% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.36 +/- 0.73 0.000% * 0.3434% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.11 +/- 0.88 0.000% * 0.2774% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 312.7: * O T HG3 LYS+ 111 - QE LYS+ 111 2.04 +/- 0.20 99.954% * 98.8592% (1.00 5.44 312.72) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 8.12 +/- 0.61 0.045% * 0.1363% (0.38 0.02 25.17) = 0.000% HG12 ILE 89 - QE LYS+ 111 14.29 +/- 0.92 0.001% * 0.3601% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.48 +/- 0.71 0.000% * 0.1363% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.87 +/- 0.74 0.000% * 0.1629% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 23.37 +/- 0.85 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.52 +/- 0.95 0.000% * 0.1494% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.44 +/- 0.66 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 312.7: * O T HD2 LYS+ 111 - QE LYS+ 111 2.24 +/- 0.10 99.901% * 97.4907% (1.00 4.97 312.72) = 100.000% kept HB3 MET 92 - QE LYS+ 111 8.15 +/- 1.54 0.065% * 0.3842% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.07 +/- 0.73 0.028% * 0.3400% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 12.26 +/- 0.77 0.004% * 0.2846% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.78 +/- 0.65 0.000% * 0.3515% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 19.75 +/- 0.72 0.000% * 0.3515% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 19.87 +/- 1.68 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 20.78 +/- 0.75 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.71 +/- 0.77 0.000% * 0.0776% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.97 +/- 0.79 0.000% * 0.0605% (0.15 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.50 +/- 0.99 0.000% * 0.1210% (0.31 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 312.7: * O T HD3 LYS+ 111 - QE LYS+ 111 2.53 +/- 0.10 99.980% * 98.2804% (1.00 4.97 312.72) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.08 +/- 0.39 0.015% * 0.3942% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 16.43 +/- 0.69 0.001% * 0.3300% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 15.40 +/- 0.90 0.002% * 0.1099% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.88 +/- 0.98 0.001% * 0.3544% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.97 +/- 0.79 0.000% * 0.0985% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.97 +/- 1.04 0.000% * 0.3544% (0.90 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.71 +/- 0.77 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.7: * O T HB2 LYS+ 112 - HA LYS+ 112 2.98 +/- 0.06 99.781% * 97.3317% (1.00 6.00 233.69) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.79 +/- 0.37 0.160% * 0.1579% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.55 +/- 0.34 0.008% * 0.3180% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.25 +/- 0.28 0.006% * 0.3069% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 11.60 +/- 0.44 0.030% * 0.0501% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 17.58 +/- 0.65 0.002% * 0.3069% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.29 +/- 0.22 0.004% * 0.1455% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 20.32 +/- 0.32 0.001% * 0.3180% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.61 +/- 0.27 0.003% * 0.0809% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 17.98 +/- 0.90 0.002% * 0.1107% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 17.73 +/- 0.21 0.002% * 0.0902% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 23.33 +/- 1.53 0.000% * 0.3216% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 27.69 +/- 0.41 0.000% * 0.2910% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 28.17 +/- 0.92 0.000% * 0.1707% (0.53 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 233.7: * O T HG2 LYS+ 112 - HA LYS+ 112 2.35 +/- 0.37 99.977% * 99.4886% (1.00 6.08 233.69) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 10.81 +/- 0.20 0.018% * 0.2736% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.31 +/- 0.32 0.005% * 0.2378% (0.73 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.7: * O T HG3 LYS+ 112 - HA LYS+ 112 3.52 +/- 0.06 99.622% * 99.3120% (1.00 5.76 233.69) = 99.999% kept HG LEU 63 - HA LYS+ 112 10.52 +/- 0.90 0.161% * 0.2635% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.90 +/- 0.37 0.207% * 0.1294% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.72 +/- 0.30 0.009% * 0.0860% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.74 +/- 0.58 0.001% * 0.2091% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 6.17, residual support = 233.7: O T HB3 LYS+ 112 - HA LYS+ 112 2.62 +/- 0.10 88.754% * 46.9777% (0.76 6.28 233.69) = 88.000% kept * T HD2 LYS+ 112 - HA LYS+ 112 3.93 +/- 0.48 10.822% * 52.5374% (1.00 5.37 233.69) = 12.000% kept HG3 LYS+ 111 - HA LYS+ 112 6.53 +/- 0.03 0.381% * 0.0735% (0.38 0.02 25.17) = 0.001% QG2 THR 94 - HA LYS+ 112 9.46 +/- 0.29 0.042% * 0.1568% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 16.69 +/- 0.44 0.001% * 0.0604% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 22.22 +/- 0.44 0.000% * 0.1941% (0.99 0.02 0.02) = 0.000% Distance limit 3.36 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 = 233.7: * O T HA LYS+ 112 - HB2 LYS+ 112 2.98 +/- 0.06 99.888% * 98.7855% (1.00 6.00 233.69) = 100.000% kept HB2 HIS 122 - HB VAL 42 9.92 +/- 0.59 0.079% * 0.2490% (0.76 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.55 +/- 0.73 0.020% * 0.1796% (0.55 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.25 +/- 0.28 0.006% * 0.2776% (0.84 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.71 +/- 0.49 0.005% * 0.2130% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 16.87 +/- 0.34 0.003% * 0.2953% (0.90 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1425 (1.37, 1.37, 32.81 ppm): 2 diagonal assignments: * HB2 LYS+ 112 - HB2 LYS+ 112 (1.00) kept HB VAL 42 - HB VAL 42 (0.80) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 5.0, residual support = 133.9: O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 83.114% * 30.2755% (0.70 4.19 87.67) = 68.322% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.77 +/- 0.12 16.883% * 69.1058% (1.00 6.74 233.69) = 31.678% kept T QG1 VAL 42 - HB2 LYS+ 112 13.22 +/- 0.24 0.001% * 0.1713% (0.84 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.91 +/- 0.45 0.001% * 0.1489% (0.73 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.29 +/- 0.32 0.001% * 0.1255% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.19 +/- 0.62 0.000% * 0.1729% (0.84 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.7: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.32 +/- 0.11 99.723% * 98.4549% (1.00 5.76 233.69) = 100.000% kept HG LEU 63 - HB VAL 42 7.25 +/- 0.95 0.184% * 0.2202% (0.64 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.03 +/- 0.60 0.075% * 0.0718% (0.21 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.19 +/- 0.49 0.008% * 0.1283% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.21 +/- 1.00 0.004% * 0.2612% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 13.01 +/- 0.46 0.003% * 0.1081% (0.32 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 14.26 +/- 0.51 0.002% * 0.1748% (0.51 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.69 +/- 0.38 0.001% * 0.2881% (0.84 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.58 +/- 0.27 0.000% * 0.0852% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.68 +/- 0.63 0.000% * 0.2073% (0.61 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 6.97, residual support = 233.7: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 98.008% * 97.4216% (0.76 6.97 233.69) = 99.992% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.47 +/- 0.27 1.924% * 0.3657% (1.00 0.02 233.69) = 0.007% HB3 LEU 71 - HB VAL 42 7.10 +/- 0.40 0.024% * 0.3056% (0.84 0.02 2.46) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.47 +/- 0.09 0.039% * 0.1373% (0.38 0.02 25.17) = 0.000% QG2 THR 94 - HB VAL 42 9.54 +/- 0.23 0.004% * 0.2469% (0.68 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 11.24 +/- 0.37 0.001% * 0.2928% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.73 +/- 0.26 0.000% * 0.0952% (0.26 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 17.33 +/- 0.86 0.000% * 0.3083% (0.84 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 17.45 +/- 0.37 0.000% * 0.2356% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.09 +/- 0.45 0.000% * 0.1157% (0.32 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 18.66 +/- 0.52 0.000% * 0.1129% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 25.10 +/- 0.50 0.000% * 0.3625% (0.99 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 233.7: * O T HA LYS+ 112 - HG2 LYS+ 112 2.35 +/- 0.37 99.995% * 99.4944% (1.00 6.08 233.69) = 100.000% kept HB THR 46 - HG2 LYS+ 112 13.45 +/- 0.94 0.003% * 0.2119% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 15.66 +/- 0.57 0.002% * 0.2937% (0.90 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 233.7: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.77 +/- 0.12 99.811% * 97.6176% (1.00 6.74 233.69) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 8.35 +/- 0.92 0.157% * 0.1410% (0.49 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 11.87 +/- 0.93 0.018% * 0.0447% (0.15 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 16.19 +/- 0.62 0.003% * 0.2740% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.31 +/- 0.52 0.003% * 0.2839% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 17.54 +/- 0.90 0.002% * 0.2740% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 16.44 +/- 0.72 0.002% * 0.1299% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.67 +/- 0.85 0.001% * 0.2839% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.74 +/- 0.48 0.002% * 0.0722% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 19.26 +/- 1.09 0.001% * 0.0988% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 18.97 +/- 0.54 0.001% * 0.0805% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 25.12 +/- 1.65 0.000% * 0.2871% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 28.56 +/- 0.88 0.000% * 0.2598% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 28.38 +/- 1.12 0.000% * 0.1524% (0.53 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 233.7: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.4317% (1.00 6.98 233.69) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.40 +/- 0.91 0.001% * 0.2177% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 10.98 +/- 0.41 0.002% * 0.1069% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.45 +/- 0.61 0.000% * 0.0710% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.12 +/- 0.88 0.000% * 0.1728% (0.61 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1433 (1.20, 0.36, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.886, support = 6.56, residual support = 233.7: * O T HD2 LYS+ 112 - HG2 LYS+ 112 3.02 +/- 0.07 45.973% * 55.2296% (1.00 6.41 233.69) = 51.633% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.94 +/- 0.13 53.636% * 44.3435% (0.76 6.73 233.69) = 48.366% kept HG3 LYS+ 111 - HG2 LYS+ 112 6.89 +/- 0.43 0.356% * 0.0647% (0.38 0.02 25.17) = 0.000% QG2 THR 94 - HG2 LYS+ 112 10.19 +/- 0.61 0.034% * 0.1381% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 17.37 +/- 0.91 0.001% * 0.0532% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 23.05 +/- 0.84 0.000% * 0.1709% (0.99 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.7: * O T HA LYS+ 112 - HG3 LYS+ 112 3.52 +/- 0.06 99.970% * 99.4669% (1.00 5.76 233.69) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.46 +/- 0.76 0.022% * 0.2234% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 16.77 +/- 0.44 0.009% * 0.3097% (0.90 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.7: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.32 +/- 0.11 99.972% * 97.2242% (1.00 5.76 233.69) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.48 +/- 0.66 0.022% * 0.1643% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.78 +/- 0.46 0.001% * 0.3308% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.69 +/- 0.38 0.001% * 0.3193% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.28 +/- 0.69 0.003% * 0.0521% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 18.37 +/- 0.95 0.000% * 0.3193% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 17.46 +/- 0.45 0.001% * 0.1513% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 22.08 +/- 0.58 0.000% * 0.3308% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.38 +/- 0.47 0.000% * 0.0842% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 20.84 +/- 0.98 0.000% * 0.1151% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.38 +/- 0.27 0.000% * 0.0938% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 26.63 +/- 1.50 0.000% * 0.3345% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 30.05 +/- 0.61 0.000% * 0.3027% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 29.33 +/- 1.12 0.000% * 0.1776% (0.53 0.02 0.02) = 0.000% Distance limit 3.33 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 = 233.7: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.5547% (1.00 6.98 233.69) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 12.86 +/- 0.30 0.001% * 0.2382% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 13.03 +/- 0.71 0.001% * 0.2071% (0.73 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 5.85, residual support = 233.7: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.43 +/- 0.08 67.929% * 51.0822% (1.00 5.44 233.69) = 69.130% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.77 +/- 0.12 31.980% * 48.4528% (0.76 6.75 233.69) = 30.870% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.45 +/- 0.17 0.085% * 0.0705% (0.38 0.02 25.17) = 0.000% QG2 THR 94 - HG3 LYS+ 112 11.39 +/- 0.39 0.007% * 0.1504% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 18.72 +/- 0.61 0.000% * 0.0580% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 24.51 +/- 0.59 0.000% * 0.1861% (0.99 0.02 0.02) = 0.000% Distance limit 2.81 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 = 5.37, residual support = 233.7: * T HA LYS+ 112 - HD2 LYS+ 112 3.93 +/- 0.48 99.936% * 99.4279% (1.00 5.37 233.69) = 100.000% kept HB2 HIS 122 - HD2 LYS+ 112 15.40 +/- 1.00 0.030% * 0.3324% (0.90 0.02 0.02) = 0.000% HB THR 46 - HD2 LYS+ 112 15.22 +/- 0.61 0.034% * 0.2397% (0.65 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 233.7: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.47 +/- 0.27 99.783% * 97.3640% (1.00 6.08 233.69) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 10.66 +/- 0.41 0.140% * 0.1560% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 17.06 +/- 1.14 0.008% * 0.3032% (0.95 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 17.33 +/- 0.86 0.008% * 0.3032% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 13.47 +/- 0.74 0.034% * 0.0495% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.21 +/- 0.63 0.005% * 0.3142% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 18.50 +/- 0.42 0.005% * 0.1437% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 16.95 +/- 0.68 0.008% * 0.0799% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.18 +/- 0.72 0.002% * 0.3142% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 21.00 +/- 1.03 0.002% * 0.1093% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 20.52 +/- 0.60 0.003% * 0.0891% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 26.74 +/- 1.65 0.001% * 0.3177% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 29.74 +/- 1.00 0.000% * 0.2874% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 28.54 +/- 1.32 0.000% * 0.1686% (0.53 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.41, residual support = 233.7: * O T HG2 LYS+ 112 - HD2 LYS+ 112 3.02 +/- 0.07 99.971% * 99.5149% (1.00 6.41 233.69) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 12.66 +/- 0.67 0.020% * 0.2595% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 14.25 +/- 0.40 0.009% * 0.2256% (0.73 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 233.7: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.43 +/- 0.08 99.983% * 99.2718% (1.00 5.44 233.69) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 11.63 +/- 1.34 0.012% * 0.2789% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 13.00 +/- 0.47 0.005% * 0.1370% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 19.73 +/- 0.69 0.000% * 0.0910% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.92 +/- 0.58 0.000% * 0.2214% (0.61 0.02 0.02) = 0.000% Distance limit 2.74 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 = 13.6: * O T QB ASP- 113 - HA ASP- 113 2.49 +/- 0.09 100.000% *100.0000% (1.00 2.00 13.58) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.6: * O T HA ASP- 113 - QB ASP- 113 2.49 +/- 0.09 99.971% * 96.8416% (1.00 2.00 13.58) = 100.000% kept HA ILE 56 - QB ASP- 113 10.46 +/- 0.17 0.019% * 0.6265% (0.65 0.02 0.02) = 0.000% T HA PHE 59 - QB ASP- 113 11.85 +/- 0.20 0.009% * 0.5483% (0.57 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.85 +/- 0.22 0.002% * 0.5095% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.79 +/- 0.32 0.000% * 0.8089% (0.84 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 25.46 +/- 0.44 0.000% * 0.6652% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.916, support = 3.18, residual support = 50.8: * O T QB GLU- 114 - HA GLU- 114 2.26 +/- 0.10 74.282% * 79.4572% (0.97 3.00 40.37) = 94.436% kept O T HB2 LEU 115 - HA LEU 115 2.77 +/- 0.10 22.360% * 15.5151% (0.09 6.21 228.81) = 5.551% kept T QB GLU- 114 - HA LEU 115 4.06 +/- 0.16 2.365% * 0.2438% (0.44 0.02 17.35) = 0.009% HB2 LYS+ 111 - HA GLU- 114 5.20 +/- 0.29 0.560% * 0.3986% (0.73 0.02 5.14) = 0.004% T HB2 LEU 115 - HA GLU- 114 5.59 +/- 0.07 0.320% * 0.1086% (0.20 0.02 17.35) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.75 +/- 0.25 0.107% * 0.1834% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 11.60 +/- 0.26 0.004% * 0.0562% (0.10 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 15.39 +/- 0.23 0.001% * 0.1222% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 18.34 +/- 0.51 0.000% * 0.2191% (0.40 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.64 +/- 0.40 0.000% * 0.2332% (0.42 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.84 +/- 0.50 0.000% * 0.2023% (0.37 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.30 +/- 0.77 0.000% * 0.2023% (0.37 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 22.16 +/- 0.57 0.000% * 0.4761% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.95 +/- 0.50 0.000% * 0.5067% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.07 +/- 0.86 0.000% * 0.4395% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.60 +/- 0.52 0.000% * 0.4395% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.75 +/- 0.34 0.000% * 0.1038% (0.19 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.82 +/- 0.40 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.60 +/- 0.42 0.000% * 0.5192% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 28.25 +/- 0.34 0.000% * 0.2390% (0.44 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.98 +/- 0.58 0.000% * 0.0342% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 25.80 +/- 0.66 0.000% * 0.0743% (0.14 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.31, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.899, support = 3.63, residual support = 36.2: * O T QG GLU- 114 - HA GLU- 114 3.19 +/- 0.23 71.920% * 61.9565% (1.00 3.47 40.37) = 81.655% kept T QG GLU- 114 - HA LEU 115 4.23 +/- 1.02 28.046% * 35.6943% (0.46 4.34 17.35) = 18.345% kept HG2 MET 92 - HA GLU- 114 15.06 +/- 1.61 0.008% * 0.3575% (1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 13.55 +/- 1.22 0.014% * 0.1645% (0.46 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.74 +/- 0.56 0.008% * 0.1133% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 16.74 +/- 0.47 0.003% * 0.2461% (0.69 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 21.60 +/- 0.43 0.001% * 0.1616% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 24.91 +/- 0.49 0.000% * 0.3512% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 30.58 +/- 0.69 0.000% * 0.3575% (1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 27.76 +/- 0.81 0.000% * 0.1645% (0.46 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.38 +/- 0.42 0.000% * 0.1744% (0.49 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.64 +/- 2.03 0.000% * 0.1222% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 30.13 +/- 0.40 0.000% * 0.0803% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 28.93 +/- 1.94 0.000% * 0.0562% (0.16 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 40.4: * O T HA GLU- 114 - QB GLU- 114 2.26 +/- 0.10 96.776% * 97.1865% (0.97 3.00 40.37) = 99.985% kept T HA LEU 115 - QB GLU- 114 4.06 +/- 0.16 3.219% * 0.4451% (0.66 0.02 17.35) = 0.015% HA CYS 53 - QB GLU- 114 12.84 +/- 0.73 0.003% * 0.1282% (0.19 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 17.99 +/- 0.70 0.000% * 0.6253% (0.93 0.02 0.02) = 0.000% T HA ARG+ 54 - QB GLU- 114 15.55 +/- 0.66 0.001% * 0.1135% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 20.47 +/- 0.42 0.000% * 0.5412% (0.81 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 21.53 +/- 0.57 0.000% * 0.4191% (0.62 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.39 +/- 0.53 0.000% * 0.5412% (0.81 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.51, residual support = 40.4: * O T QG GLU- 114 - QB GLU- 114 2.10 +/- 0.05 99.995% * 97.5029% (0.96 3.51 40.37) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.87 +/- 1.41 0.004% * 0.5549% (0.96 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 13.55 +/- 0.55 0.001% * 0.3820% (0.66 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.40 +/- 0.69 0.000% * 0.5451% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.26 +/- 0.57 0.000% * 0.5549% (0.96 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 28.00 +/- 0.54 0.000% * 0.2707% (0.47 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 28.77 +/- 1.81 0.000% * 0.1897% (0.33 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 3.69, residual support = 34.6: * O T HA GLU- 114 - QG GLU- 114 3.19 +/- 0.23 71.915% * 53.1632% (1.00 3.47 40.37) = 74.890% kept T HA LEU 115 - QG GLU- 114 4.23 +/- 1.02 28.041% * 45.7155% (0.69 4.34 17.35) = 25.110% kept HA CYS 53 - QG GLU- 114 11.76 +/- 0.89 0.032% * 0.0607% (0.20 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.91 +/- 0.87 0.002% * 0.2960% (0.96 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 14.39 +/- 0.95 0.009% * 0.0537% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.24 +/- 0.36 0.001% * 0.2562% (0.83 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.87 +/- 0.53 0.001% * 0.1984% (0.65 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.51 +/- 0.56 0.000% * 0.2562% (0.83 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.918, support = 3.13, residual support = 33.7: * O T QB GLU- 114 - QG GLU- 114 2.10 +/- 0.05 56.047% * 74.0648% (0.96 3.51 40.37) = 81.172% kept HB2 LYS+ 111 - QG GLU- 114 2.32 +/- 0.50 40.755% * 23.6184% (0.72 1.49 5.14) = 18.822% kept HB2 LEU 115 - QG GLU- 114 3.93 +/- 1.19 3.196% * 0.0864% (0.20 0.02 17.35) = 0.005% HG3 PRO 58 - QG GLU- 114 12.88 +/- 1.08 0.001% * 0.0972% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 19.39 +/- 0.65 0.000% * 0.4032% (0.92 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 20.55 +/- 0.80 0.000% * 0.3788% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.49 +/- 0.88 0.000% * 0.3497% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 20.38 +/- 0.88 0.000% * 0.3497% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 20.87 +/- 0.76 0.000% * 0.1795% (0.41 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.41 +/- 0.52 0.000% * 0.4131% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 21.94 +/- 0.60 0.000% * 0.0591% (0.14 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.7, support = 5.75, residual support = 202.9: * O T HB2 LEU 115 - HA LEU 115 2.77 +/- 0.10 19.340% * 84.2456% (0.84 6.21 228.81) = 81.768% kept O T QB GLU- 114 - HA GLU- 114 2.26 +/- 0.10 64.451% * 3.4384% (0.07 3.00 40.37) = 11.121% kept O HB3 ARG+ 54 - HA ARG+ 54 2.93 +/- 0.12 13.741% * 10.2951% (0.13 4.87 160.04) = 7.099% kept T QB GLU- 114 - HA LEU 115 4.06 +/- 0.16 2.034% * 0.0838% (0.26 0.02 17.35) = 0.009% HG3 PRO 58 - HA ARG+ 54 6.27 +/- 0.20 0.145% * 0.1519% (0.47 0.02 0.02) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.59 +/- 0.07 0.276% * 0.0743% (0.23 0.02 17.35) = 0.001% HG3 PRO 58 - HA LEU 115 11.60 +/- 0.26 0.004% * 0.2708% (0.83 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 12.82 +/- 0.62 0.002% * 0.2174% (0.67 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 12.71 +/- 0.26 0.002% * 0.1522% (0.47 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 15.16 +/- 0.96 0.001% * 0.1428% (0.44 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 15.29 +/- 0.35 0.001% * 0.0801% (0.25 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 15.39 +/- 0.23 0.001% * 0.0741% (0.23 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 15.51 +/- 0.26 0.001% * 0.0755% (0.23 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 15.55 +/- 0.66 0.001% * 0.0470% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 18.34 +/- 0.51 0.000% * 0.1217% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 16.79 +/- 0.59 0.000% * 0.0595% (0.18 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.64 +/- 0.40 0.000% * 0.1019% (0.31 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 20.51 +/- 0.67 0.000% * 0.1219% (0.37 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 20.47 +/- 0.18 0.000% * 0.0571% (0.18 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.88 +/- 1.02 0.000% * 0.0391% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 18.07 +/- 0.28 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 24.27 +/- 0.72 0.000% * 0.0682% (0.21 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 22.16 +/- 0.57 0.000% * 0.0333% (0.10 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.95 +/- 0.50 0.000% * 0.0279% (0.09 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.374, support = 6.34, residual support = 228.8: O T HB3 LEU 115 - HA LEU 115 2.26 +/- 0.18 89.030% * 25.4620% (0.26 6.32 228.81) = 75.031% kept * O T HG LEU 115 - HA LEU 115 3.63 +/- 0.45 10.426% * 72.3536% (0.72 6.39 228.81) = 24.967% kept QB ALA 120 - HA LEU 115 7.56 +/- 0.11 0.061% * 0.2265% (0.72 0.02 0.02) = 0.000% T HG LEU 115 - HA GLU- 114 6.41 +/- 0.37 0.170% * 0.0620% (0.20 0.02 17.35) = 0.000% QB ALA 120 - HA GLU- 114 7.49 +/- 0.12 0.064% * 0.0620% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 114 6.38 +/- 0.20 0.175% * 0.0220% (0.07 0.02 17.35) = 0.000% HD2 LYS+ 121 - HA LEU 115 8.79 +/- 0.94 0.030% * 0.0581% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 9.38 +/- 1.38 0.025% * 0.0159% (0.05 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 12.59 +/- 0.21 0.003% * 0.1270% (0.41 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 12.54 +/- 1.02 0.003% * 0.1073% (0.34 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 14.54 +/- 0.34 0.001% * 0.2588% (0.83 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.00 +/- 0.41 0.002% * 0.0806% (0.26 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 12.73 +/- 0.26 0.003% * 0.0452% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.87 +/- 0.47 0.001% * 0.1583% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 15.08 +/- 0.48 0.001% * 0.0888% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 15.80 +/- 0.71 0.001% * 0.0726% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 18.01 +/- 0.18 0.000% * 0.1270% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.29 +/- 0.38 0.000% * 0.0708% (0.23 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 16.12 +/- 1.11 0.001% * 0.0294% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 17.11 +/- 0.87 0.000% * 0.0407% (0.13 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.57 +/- 0.30 0.000% * 0.0891% (0.28 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 15.90 +/- 0.48 0.001% * 0.0220% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 20.17 +/- 0.37 0.000% * 0.0499% (0.16 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 21.45 +/- 1.06 0.000% * 0.0602% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 20.29 +/- 0.51 0.000% * 0.0433% (0.14 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 24.98 +/- 0.68 0.000% * 0.1451% (0.46 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 23.34 +/- 1.02 0.000% * 0.0452% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 20.34 +/- 0.79 0.000% * 0.0199% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 22.95 +/- 0.79 0.000% * 0.0326% (0.10 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.84 +/- 0.34 0.000% * 0.0244% (0.08 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 228.8: * T QD1 LEU 115 - HA LEU 115 4.00 +/- 0.11 95.179% * 99.1789% (0.84 6.21 228.81) = 99.994% kept T QD1 LEU 115 - HA GLU- 114 6.88 +/- 0.11 3.776% * 0.0874% (0.23 0.02 17.35) = 0.003% T QD1 LEU 115 - HA ARG+ 54 8.68 +/- 0.16 0.928% * 0.1792% (0.47 0.02 0.02) = 0.002% QG1 VAL 75 - HA LEU 115 13.93 +/- 0.81 0.058% * 0.3023% (0.79 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 14.81 +/- 0.51 0.038% * 0.1695% (0.44 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.55 +/- 0.85 0.020% * 0.0827% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.45, residual support = 228.8: * T QD2 LEU 115 - HA LEU 115 2.85 +/- 0.15 93.978% * 97.6471% (0.81 7.45 228.81) = 99.988% kept QD1 LEU 63 - HA LEU 115 5.04 +/- 0.37 3.565% * 0.2568% (0.79 0.02 0.02) = 0.010% QD2 LEU 63 - HA LEU 115 6.09 +/- 0.48 1.175% * 0.1019% (0.31 0.02 0.02) = 0.001% T QD2 LEU 115 - HA GLU- 114 6.11 +/- 0.09 0.994% * 0.0717% (0.22 0.02 17.35) = 0.001% QD1 LEU 63 - HA GLU- 114 8.83 +/- 0.38 0.114% * 0.0703% (0.22 0.02 0.02) = 0.000% T QD2 LEU 115 - HA ARG+ 54 10.71 +/- 0.18 0.035% * 0.1469% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.95 +/- 0.34 0.018% * 0.2075% (0.64 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.46 +/- 0.49 0.077% * 0.0279% (0.09 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 12.66 +/- 0.41 0.013% * 0.1440% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.74 +/- 0.31 0.005% * 0.2568% (0.79 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 13.26 +/- 0.30 0.010% * 0.0568% (0.17 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 14.36 +/- 0.79 0.007% * 0.0571% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.43 +/- 0.68 0.001% * 0.2568% (0.79 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 18.49 +/- 0.31 0.001% * 0.1440% (0.44 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 18.57 +/- 0.45 0.001% * 0.1440% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 17.74 +/- 0.46 0.002% * 0.0703% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 18.51 +/- 0.27 0.001% * 0.0838% (0.26 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 22.33 +/- 0.35 0.000% * 0.1163% (0.36 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 21.07 +/- 0.80 0.001% * 0.0703% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 21.05 +/- 0.37 0.001% * 0.0470% (0.14 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 20.54 +/- 0.36 0.001% * 0.0229% (0.07 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 228.8: * O T HA LEU 115 - HB2 LEU 115 2.77 +/- 0.10 98.500% * 98.1596% (0.84 6.21 228.81) = 99.998% kept T HA GLU- 114 - HB2 LEU 115 5.59 +/- 0.07 1.486% * 0.1292% (0.34 0.02 17.35) = 0.002% T HA ARG+ 54 - HB2 LEU 115 12.71 +/- 0.26 0.011% * 0.3495% (0.92 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 18.02 +/- 0.34 0.001% * 0.3163% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 20.66 +/- 0.41 0.001% * 0.1557% (0.41 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.93 +/- 0.42 0.000% * 0.2601% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 24.29 +/- 0.69 0.000% * 0.3285% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 22.22 +/- 1.09 0.000% * 0.1843% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.50 +/- 0.46 0.000% * 0.1169% (0.31 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1463 (1.98, 1.98, 42.01 ppm): 1 diagonal assignment: * HB2 LEU 115 - HB2 LEU 115 (1.00) kept Peak 1464 (1.48, 1.98, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.456, support = 6.16, residual support = 228.8: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 88.923% * 25.4849% (0.31 6.12 228.81) = 73.600% kept * O T HG LEU 115 - HB2 LEU 115 2.51 +/- 0.18 11.070% * 73.4284% (0.87 6.27 228.81) = 26.400% kept QB ALA 120 - HB2 LEU 115 9.05 +/- 0.18 0.005% * 0.2341% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 11.47 +/- 0.95 0.001% * 0.0601% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 14.62 +/- 0.98 0.000% * 0.1109% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 16.91 +/- 0.48 0.000% * 0.2675% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 16.00 +/- 0.48 0.000% * 0.1637% (0.61 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.30 +/- 0.55 0.000% * 0.0833% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 16.51 +/- 0.72 0.000% * 0.0750% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 20.13 +/- 0.37 0.000% * 0.0921% (0.34 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 228.8: * O T QD1 LEU 115 - HB2 LEU 115 2.38 +/- 0.09 99.997% * 99.6857% (1.00 6.00 228.81) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.93 +/- 0.85 0.003% * 0.3143% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 228.8: * O T QD2 LEU 115 - HB2 LEU 115 3.11 +/- 0.28 97.851% * 98.7875% (0.97 7.24 228.81) = 99.995% kept QD1 LEU 63 - HB2 LEU 115 6.39 +/- 0.43 1.634% * 0.2676% (0.95 0.02 0.02) = 0.005% QD2 LEU 63 - HB2 LEU 115 7.73 +/- 0.60 0.491% * 0.1062% (0.38 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 LEU 115 14.12 +/- 0.39 0.012% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.70 +/- 0.44 0.007% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.55 +/- 0.73 0.003% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 18.94 +/- 0.32 0.002% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.724, support = 6.39, residual support = 228.8: * O T HA LEU 115 - HG LEU 115 3.63 +/- 0.45 94.836% * 97.5171% (0.72 6.39 228.81) = 99.993% kept T HA GLU- 114 - HG LEU 115 6.41 +/- 0.37 4.135% * 0.1246% (0.30 0.02 17.35) = 0.006% HA ALA 34 - HG LEU 40 8.80 +/- 0.62 0.618% * 0.0853% (0.20 0.02 0.02) = 0.001% T HA ARG+ 54 - HG LEU 115 12.59 +/- 0.21 0.064% * 0.3373% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 10.91 +/- 0.76 0.170% * 0.0604% (0.14 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.00 +/- 0.41 0.053% * 0.1037% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.96 +/- 0.40 0.010% * 0.3052% (0.72 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 14.90 +/- 1.15 0.027% * 0.1037% (0.25 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.88 +/- 0.92 0.026% * 0.1077% (0.26 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.89 +/- 0.26 0.035% * 0.0383% (0.09 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 15.90 +/- 0.48 0.016% * 0.0423% (0.10 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.55 +/- 1.14 0.001% * 0.2510% (0.60 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 22.42 +/- 0.80 0.002% * 0.1502% (0.36 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 25.55 +/- 0.99 0.001% * 0.3170% (0.75 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 23.45 +/- 1.01 0.001% * 0.1779% (0.42 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 23.34 +/- 1.02 0.002% * 0.1146% (0.27 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 21.27 +/- 1.02 0.003% * 0.0510% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.23 +/- 1.20 0.000% * 0.1128% (0.27 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.27, residual support = 228.8: * O T HB2 LEU 115 - HG LEU 115 2.51 +/- 0.18 98.920% * 98.3251% (0.87 6.27 228.81) = 99.999% kept QB GLU- 114 - HG LEU 115 6.05 +/- 0.43 0.614% * 0.0967% (0.27 0.02 17.35) = 0.001% T HB2 LEU 67 - HG LEU 40 6.79 +/- 0.81 0.370% * 0.0853% (0.24 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 115 9.18 +/- 0.31 0.046% * 0.3128% (0.87 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 14.37 +/- 1.04 0.004% * 0.2510% (0.69 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 12.69 +/- 1.92 0.009% * 0.0560% (0.16 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 12.26 +/- 0.94 0.009% * 0.0477% (0.13 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.09 +/- 1.24 0.011% * 0.0400% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 13.21 +/- 0.28 0.005% * 0.0872% (0.24 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 15.68 +/- 1.18 0.002% * 0.1649% (0.46 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.30 +/- 0.55 0.002% * 0.1065% (0.29 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 13.46 +/- 0.52 0.005% * 0.0329% (0.09 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 19.26 +/- 0.83 0.001% * 0.1405% (0.39 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 20.02 +/- 1.14 0.001% * 0.1176% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.54 +/- 0.84 0.001% * 0.1062% (0.29 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.83 +/- 0.94 0.000% * 0.0296% (0.08 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.19, residual support = 228.8: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.01 99.996% * 99.4833% (0.87 6.19 228.81) = 100.000% kept QG1 VAL 75 - HG LEU 115 15.15 +/- 1.25 0.001% * 0.3041% (0.82 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.05 +/- 0.99 0.002% * 0.1033% (0.28 0.02 0.02) = 0.000% T QD1 LEU 115 - HG LEU 40 13.29 +/- 0.62 0.002% * 0.1092% (0.29 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.837, support = 7.4, residual support = 228.8: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.00 84.901% * 98.3279% (0.84 7.40 228.81) = 99.986% kept QD1 LEU 104 - HG LEU 40 3.86 +/- 1.17 14.517% * 0.0715% (0.23 0.02 0.02) = 0.012% QD1 LEU 63 - HG LEU 115 6.35 +/- 0.91 0.238% * 0.2606% (0.82 0.02 0.02) = 0.001% QD2 LEU 63 - HG LEU 115 7.34 +/- 1.16 0.138% * 0.1034% (0.33 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.20 +/- 0.75 0.070% * 0.0885% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.95 +/- 1.04 0.103% * 0.0351% (0.11 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 8.40 +/- 0.92 0.027% * 0.0885% (0.28 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.03 +/- 0.42 0.002% * 0.0903% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.58 +/- 0.89 0.001% * 0.2105% (0.66 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.51 +/- 1.02 0.000% * 0.2606% (0.82 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.59 +/- 1.16 0.001% * 0.0885% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.72 +/- 0.77 0.000% * 0.2606% (0.82 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 14.96 +/- 0.87 0.001% * 0.0289% (0.09 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 20.28 +/- 0.86 0.000% * 0.0850% (0.27 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 228.8: * T HA LEU 115 - QD1 LEU 115 4.00 +/- 0.11 95.228% * 98.1596% (0.84 6.21 228.81) = 99.991% kept T HA GLU- 114 - QD1 LEU 115 6.88 +/- 0.11 3.778% * 0.1292% (0.34 0.02 17.35) = 0.005% T HA ARG+ 54 - QD1 LEU 115 8.68 +/- 0.16 0.929% * 0.3495% (0.92 0.02 0.02) = 0.003% HA ALA 124 - QD1 LEU 115 15.32 +/- 0.22 0.031% * 0.3163% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 17.52 +/- 0.36 0.014% * 0.1557% (0.41 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.38 +/- 0.44 0.007% * 0.2601% (0.69 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 20.60 +/- 0.49 0.005% * 0.3285% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 19.72 +/- 0.82 0.007% * 0.1843% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.31 +/- 0.49 0.002% * 0.1169% (0.31 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1473 (1.98, 0.43, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 228.8: * O T HB2 LEU 115 - QD1 LEU 115 2.38 +/- 0.09 99.128% * 98.7703% (1.00 6.00 228.81) = 99.998% kept HG3 PRO 58 - QD1 LEU 115 6.01 +/- 0.20 0.400% * 0.3285% (1.00 0.02 0.02) = 0.001% QB GLU- 114 - QD1 LEU 115 5.98 +/- 0.41 0.428% * 0.1016% (0.31 0.02 17.35) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 9.31 +/- 0.15 0.028% * 0.0915% (0.28 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 11.85 +/- 0.53 0.007% * 0.2636% (0.80 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.78 +/- 0.59 0.007% * 0.1732% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.94 +/- 0.41 0.001% * 0.1476% (0.45 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.61 +/- 0.42 0.001% * 0.1236% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.774, support = 6.18, residual support = 228.8: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.01 63.563% * 73.1608% (0.87 6.19 228.81) = 83.227% kept O T HB3 LEU 115 - QD1 LEU 115 2.32 +/- 0.09 36.408% * 25.7416% (0.31 6.12 228.81) = 16.773% kept QB ALA 120 - QD1 LEU 115 8.21 +/- 0.15 0.018% * 0.2364% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.39 +/- 0.55 0.002% * 0.1653% (0.61 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 11.98 +/- 0.89 0.002% * 0.1121% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 10.90 +/- 0.79 0.004% * 0.0607% (0.22 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 14.63 +/- 0.55 0.001% * 0.2702% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 12.18 +/- 0.59 0.002% * 0.0758% (0.28 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.29 +/- 0.62 0.001% * 0.0841% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.42 +/- 0.39 0.000% * 0.0930% (0.34 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1475 (0.43, 0.43, 25.13 ppm): 1 diagonal assignment: * QD1 LEU 115 - QD1 LEU 115 (1.00) kept Peak 1476 (0.59, 0.43, 25.13 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 228.8: * O T QD2 LEU 115 - QD1 LEU 115 1.99 +/- 0.06 99.426% * 98.7875% (0.97 7.24 228.81) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.06 +/- 0.33 0.411% * 0.2676% (0.95 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.30 +/- 0.74 0.160% * 0.1062% (0.38 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.09 +/- 0.41 0.001% * 0.2676% (0.95 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.68 +/- 0.44 0.002% * 0.2162% (0.76 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.41 +/- 0.42 0.000% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 16.17 +/- 0.38 0.000% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.12, 0.59, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 7.45, residual support = 228.8: * T HA LEU 115 - QD2 LEU 115 2.85 +/- 0.15 98.893% * 98.4628% (0.81 7.45 228.81) = 99.999% kept T HA GLU- 114 - QD2 LEU 115 6.11 +/- 0.09 1.053% * 0.1079% (0.33 0.02 17.35) = 0.001% T HA ARG+ 54 - QD2 LEU 115 10.71 +/- 0.18 0.037% * 0.2920% (0.89 0.02 0.02) = 0.000% HA ALA 124 - QD2 LEU 115 12.77 +/- 0.22 0.013% * 0.2642% (0.81 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.58 +/- 0.33 0.001% * 0.2173% (0.66 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 20.80 +/- 0.56 0.001% * 0.2744% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 19.02 +/- 0.75 0.001% * 0.1540% (0.47 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 19.08 +/- 0.27 0.001% * 0.1300% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 23.39 +/- 0.35 0.000% * 0.0976% (0.30 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 228.8: * O T HB2 LEU 115 - QD2 LEU 115 3.11 +/- 0.28 96.477% * 98.9784% (0.97 7.24 228.81) = 99.995% kept HG3 PRO 58 - QD2 LEU 115 7.03 +/- 0.25 0.812% * 0.2729% (0.96 0.02 0.02) = 0.002% QB GLU- 114 - QD2 LEU 115 5.80 +/- 0.19 2.540% * 0.0844% (0.30 0.02 17.35) = 0.002% HB2 LEU 67 - QD2 LEU 115 10.42 +/- 0.47 0.079% * 0.2190% (0.77 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.98 +/- 0.66 0.036% * 0.1439% (0.51 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 11.61 +/- 0.18 0.039% * 0.0761% (0.27 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 14.34 +/- 0.37 0.011% * 0.1226% (0.43 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 15.72 +/- 0.34 0.006% * 0.1027% (0.36 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1479 (1.48, 0.59, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.77, support = 7.39, residual support = 228.8: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.00 71.153% * 73.2740% (0.84 7.40 228.81) = 87.560% kept O T HB3 LEU 115 - QD2 LEU 115 2.47 +/- 0.26 28.701% * 25.8063% (0.30 7.32 228.81) = 12.439% kept QB ALA 120 - QD2 LEU 115 6.08 +/- 0.16 0.118% * 0.1981% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 8.82 +/- 0.74 0.014% * 0.0509% (0.21 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 10.24 +/- 0.87 0.006% * 0.0939% (0.40 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.22 +/- 0.46 0.001% * 0.2264% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 11.41 +/- 0.73 0.003% * 0.0635% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 13.15 +/- 0.38 0.001% * 0.1385% (0.59 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.03 +/- 0.42 0.002% * 0.0705% (0.30 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 16.82 +/- 0.37 0.000% * 0.0779% (0.33 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 228.8: * O T QD1 LEU 115 - QD2 LEU 115 1.99 +/- 0.06 99.998% * 99.7393% (0.97 7.24 228.81) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 12.61 +/- 0.71 0.002% * 0.2607% (0.91 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 111.9: * O T HB2 GLN 116 - HA GLN 116 3.01 +/- 0.09 99.949% * 98.7527% (1.00 5.00 111.95) = 100.000% kept HB2 PRO 58 - HA GLN 116 11.23 +/- 0.38 0.039% * 0.2236% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 13.79 +/- 0.22 0.011% * 0.3812% (0.97 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 24.38 +/- 0.74 0.000% * 0.3872% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.73 +/- 0.49 0.000% * 0.1771% (0.45 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 27.22 +/- 0.57 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 111.9: * O T HG2 GLN 116 - HA GLN 116 2.51 +/- 0.28 99.971% * 99.4860% (1.00 4.91 111.95) = 100.000% kept HB3 PHE 95 - HA GLN 116 10.17 +/- 0.23 0.029% * 0.4014% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 33.12 +/- 0.55 0.000% * 0.1126% (0.28 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 111.9: * O T HA GLN 116 - HB2 GLN 116 3.01 +/- 0.09 99.997% * 98.1081% (1.00 5.00 111.95) = 100.000% kept HA VAL 70 - HB2 GLN 116 20.99 +/- 0.25 0.001% * 0.3924% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 20.36 +/- 0.34 0.001% * 0.2696% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 22.04 +/- 0.63 0.001% * 0.0777% (0.20 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.97 +/- 0.30 0.000% * 0.0979% (0.25 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 30.59 +/- 0.26 0.000% * 0.3404% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 28.20 +/- 0.66 0.000% * 0.1910% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.59 +/- 0.42 0.000% * 0.2380% (0.61 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.84 +/- 0.36 0.000% * 0.2850% (0.73 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1486 (2.37, 2.37, 29.51 ppm): 1 diagonal assignment: * HB2 GLN 116 - HB2 GLN 116 (1.00) kept Peak 1487 (2.54, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 111.9: * O T HG2 GLN 116 - HB2 GLN 116 2.75 +/- 0.10 99.983% * 99.5107% (1.00 5.16 111.95) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.74 +/- 0.25 0.017% * 0.3821% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 34.82 +/- 0.49 0.000% * 0.1072% (0.28 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.02 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 111.9: * O T HA GLN 116 - HG2 GLN 116 2.51 +/- 0.28 99.998% * 98.0754% (1.00 4.91 111.95) = 100.000% kept HA VAL 70 - HG2 GLN 116 20.20 +/- 0.27 0.000% * 0.3992% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 18.73 +/- 0.66 0.001% * 0.2742% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 20.56 +/- 0.63 0.000% * 0.0790% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.25 +/- 0.89 0.000% * 0.0995% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 29.85 +/- 0.36 0.000% * 0.3463% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 27.52 +/- 0.64 0.000% * 0.1943% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 30.90 +/- 0.50 0.000% * 0.2899% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 29.92 +/- 0.76 0.000% * 0.2421% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 111.9: * O T HB2 GLN 116 - HG2 GLN 116 2.75 +/- 0.10 99.965% * 98.7914% (1.00 5.16 111.95) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 10.74 +/- 1.00 0.031% * 0.2167% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 15.42 +/- 0.23 0.003% * 0.3694% (0.97 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 26.19 +/- 0.77 0.000% * 0.3752% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 24.60 +/- 0.84 0.000% * 0.1716% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 28.39 +/- 0.59 0.000% * 0.0757% (0.20 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.02 A, kept. Peak 1490 (2.54, 2.54, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 116 - HG2 GLN 116 (1.00) kept Peak 1491 (4.24, 4.24, 61.69 ppm): 1 diagonal assignment: * HA SER 117 - HA SER 117 (1.00) kept Peak 1492 (3.93, 4.24, 61.69 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.56, residual support = 16.1: * O T QB SER 117 - HA SER 117 2.39 +/- 0.09 99.417% * 94.5653% (1.00 1.56 16.12) = 99.996% kept HA ALA 120 - HA SER 117 5.96 +/- 0.12 0.426% * 0.4999% (0.41 0.02 5.10) = 0.002% HA LYS+ 121 - HA SER 117 7.08 +/- 0.21 0.152% * 1.0157% (0.84 0.02 0.02) = 0.002% HA PHE 60 - HA SER 117 13.01 +/- 0.36 0.004% * 0.7375% (0.61 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 16.83 +/- 0.25 0.001% * 0.9293% (0.76 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 23.62 +/- 0.23 0.000% * 1.0905% (0.90 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 25.41 +/- 0.24 0.000% * 0.7866% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 23.02 +/- 0.63 0.000% * 0.1876% (0.15 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 24.80 +/- 0.50 0.000% * 0.1876% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.56, residual support = 16.1: * O T HA SER 117 - QB SER 117 2.39 +/- 0.09 99.931% * 96.1706% (1.00 1.56 16.12) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.41 +/- 0.32 0.055% * 0.0496% (0.04 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 14.60 +/- 0.29 0.002% * 0.7001% (0.57 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.36 +/- 0.17 0.002% * 0.4641% (0.38 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.71 +/- 0.22 0.005% * 0.1207% (0.10 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 15.22 +/- 0.75 0.002% * 0.2575% (0.21 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.64 +/- 0.39 0.002% * 0.1528% (0.12 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.41 +/- 0.43 0.000% * 0.9902% (0.80 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 20.11 +/- 0.35 0.000% * 0.1908% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.45 +/- 0.35 0.000% * 0.1821% (0.15 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.73 +/- 0.48 0.000% * 0.0716% (0.06 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 25.41 +/- 0.24 0.000% * 0.3216% (0.26 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 24.80 +/- 0.50 0.000% * 0.1908% (0.15 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.41 +/- 0.58 0.000% * 0.0294% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 25.01 +/- 0.40 0.000% * 0.1080% (0.09 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.47, residual support = 244.0: * O T HB ILE 119 - HA ILE 119 2.97 +/- 0.03 99.949% * 97.6869% (0.87 6.47 243.96) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 12.25 +/- 0.28 0.021% * 0.1695% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 14.45 +/- 0.48 0.008% * 0.2789% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 14.90 +/- 0.32 0.006% * 0.2253% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 15.06 +/- 0.34 0.006% * 0.0968% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.66 +/- 0.79 0.003% * 0.1432% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 17.04 +/- 0.56 0.003% * 0.1432% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 18.46 +/- 0.26 0.002% * 0.1972% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 20.12 +/- 0.56 0.001% * 0.3021% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 20.98 +/- 0.47 0.001% * 0.3215% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 21.74 +/- 0.68 0.001% * 0.3483% (1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 29.59 +/- 0.46 0.000% * 0.0869% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.79, residual support = 244.0: * O T QG2 ILE 119 - HA ILE 119 2.66 +/- 0.10 99.042% * 99.1700% (1.00 6.79 243.96) = 99.999% kept QD1 LEU 67 - HA ILE 119 6.17 +/- 1.08 0.886% * 0.0578% (0.20 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 119 9.50 +/- 0.34 0.050% * 0.0512% (0.18 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 14.21 +/- 0.88 0.005% * 0.2765% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.88 +/- 0.34 0.013% * 0.0813% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 14.90 +/- 0.32 0.003% * 0.2535% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 17.21 +/- 0.69 0.001% * 0.1097% (0.38 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.0: * O T HG12 ILE 119 - HA ILE 119 2.72 +/- 0.16 99.863% * 98.2676% (1.00 6.31 243.96) = 100.000% kept HB2 ASP- 105 - HA ILE 119 8.54 +/- 0.14 0.112% * 0.0961% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 12.79 +/- 0.40 0.010% * 0.2379% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 12.67 +/- 0.37 0.011% * 0.2014% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.95 +/- 1.18 0.002% * 0.1638% (0.53 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 19.88 +/- 1.06 0.001% * 0.2600% (0.84 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.74 +/- 0.67 0.001% * 0.2139% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 20.74 +/- 0.78 0.001% * 0.2139% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 25.72 +/- 0.55 0.000% * 0.2493% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 22.28 +/- 0.60 0.000% * 0.0480% (0.15 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.79 +/- 2.16 0.000% * 0.0480% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 244.0: * O T HG13 ILE 119 - HA ILE 119 2.36 +/- 0.05 99.617% * 98.9075% (1.00 5.86 243.96) = 100.000% kept HG2 LYS+ 121 - HA ILE 119 7.21 +/- 0.13 0.125% * 0.1041% (0.31 0.02 2.18) = 0.000% QG1 VAL 107 - HA ILE 119 6.82 +/- 0.11 0.172% * 0.0520% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 9.19 +/- 0.88 0.032% * 0.1775% (0.53 0.02 0.02) = 0.000% QG2 VAL 107 - HA ILE 119 8.28 +/- 0.17 0.054% * 0.0520% (0.15 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 17.78 +/- 0.30 0.001% * 0.2317% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 21.92 +/- 0.42 0.000% * 0.3365% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 23.14 +/- 1.01 0.000% * 0.1387% (0.41 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 0.02, residual support = 243.6: * T QD1 ILE 119 - HA ILE 119 3.73 +/- 0.02 99.815% * 34.1796% (0.97 0.02 243.96) = 99.872% kept HB2 LEU 104 - HA ILE 119 11.49 +/- 0.28 0.118% * 25.7178% (0.73 0.02 0.02) = 0.089% QG2 VAL 108 - HA ILE 119 12.87 +/- 0.14 0.059% * 20.0513% (0.57 0.02 0.02) = 0.035% T HB VAL 75 - HA ILE 119 17.99 +/- 0.72 0.008% * 20.0513% (0.57 0.02 0.02) = 0.005% Distance limit 3.57 A violated in 20 structures by 0.15 A, eliminated. Peak unassigned. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.47, residual support = 243.9: * O T HA ILE 119 - HB ILE 119 2.97 +/- 0.03 97.687% * 98.8521% (0.87 6.47 243.96) = 99.993% kept T HA THR 118 - HB ILE 119 5.55 +/- 0.05 2.306% * 0.2951% (0.84 0.02 34.32) = 0.007% HA2 GLY 109 - HB ILE 119 15.15 +/- 0.36 0.006% * 0.2220% (0.63 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 22.23 +/- 0.30 0.001% * 0.2742% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.62 +/- 0.43 0.000% * 0.3030% (0.86 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 21.18 +/- 0.32 0.001% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.03, 2.03, 38.31 ppm): 1 diagonal assignment: * HB ILE 119 - HB ILE 119 (0.75) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 244.0: * O T QG2 ILE 119 - HB ILE 119 2.12 +/- 0.02 99.968% * 99.1085% (0.87 6.31 243.96) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.61 +/- 1.01 0.026% * 0.0621% (0.17 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 15.69 +/- 0.91 0.001% * 0.2970% (0.82 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 11.79 +/- 0.35 0.003% * 0.0550% (0.15 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 13.32 +/- 0.32 0.002% * 0.0873% (0.24 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 17.16 +/- 0.32 0.000% * 0.2723% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 18.50 +/- 0.70 0.000% * 0.1178% (0.33 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.79, residual support = 244.0: * O T HG12 ILE 119 - HB ILE 119 2.45 +/- 0.03 99.974% * 98.1136% (0.87 5.79 243.96) = 100.000% kept HB2 ASP- 105 - HB ILE 119 10.16 +/- 0.20 0.020% * 0.1046% (0.27 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 14.13 +/- 0.35 0.003% * 0.2193% (0.56 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 15.03 +/- 0.42 0.002% * 0.2591% (0.66 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 19.28 +/- 0.95 0.000% * 0.2329% (0.60 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 20.41 +/- 1.19 0.000% * 0.2832% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 19.32 +/- 1.18 0.000% * 0.1784% (0.46 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 22.86 +/- 0.74 0.000% * 0.2329% (0.60 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 28.14 +/- 0.58 0.000% * 0.2715% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 23.29 +/- 0.63 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 27.95 +/- 2.16 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 244.0: * O T HG13 ILE 119 - HB ILE 119 3.03 +/- 0.00 98.344% * 98.8237% (0.87 5.44 243.96) = 99.998% kept HD3 LYS+ 112 - HB ILE 119 7.09 +/- 0.74 0.692% * 0.1911% (0.46 0.02 0.02) = 0.001% T QG1 VAL 107 - HB ILE 119 7.29 +/- 0.17 0.516% * 0.0560% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.54 +/- 0.19 0.199% * 0.1121% (0.27 0.02 2.18) = 0.000% T QG2 VAL 107 - HB ILE 119 8.24 +/- 0.21 0.247% * 0.0560% (0.13 0.02 0.02) = 0.000% QB ALA 20 - HB ILE 119 19.14 +/- 0.35 0.002% * 0.2495% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 24.43 +/- 0.48 0.000% * 0.3624% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 24.67 +/- 1.03 0.000% * 0.1493% (0.36 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.02, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 244.0: * O T QD1 ILE 119 - HB ILE 119 2.35 +/- 0.04 99.994% * 99.2973% (0.84 5.44 243.96) = 100.000% kept T QG2 VAL 108 - HB ILE 119 12.99 +/- 0.26 0.004% * 0.2141% (0.49 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 13.93 +/- 0.26 0.002% * 0.2746% (0.63 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 19.41 +/- 0.80 0.000% * 0.2141% (0.49 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.79, residual support = 244.0: * O T HA ILE 119 - QG2 ILE 119 2.66 +/- 0.10 99.172% * 98.9057% (1.00 6.79 243.96) = 99.998% kept HA THR 118 - QG2 ILE 119 5.95 +/- 0.08 0.822% * 0.2813% (0.97 0.02 34.32) = 0.002% HA2 GLY 109 - QG2 ILE 119 14.37 +/- 0.24 0.004% * 0.2117% (0.73 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 19.68 +/- 0.25 0.001% * 0.2614% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 21.42 +/- 0.41 0.000% * 0.2889% (0.99 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 18.22 +/- 0.26 0.001% * 0.0510% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 244.0: * O T HB ILE 119 - QG2 ILE 119 2.12 +/- 0.02 99.987% * 97.6325% (0.87 6.31 243.96) = 100.000% kept HB2 LYS+ 111 - QG2 ILE 119 11.05 +/- 0.20 0.005% * 0.1735% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 119 12.58 +/- 0.52 0.002% * 0.2855% (0.80 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 14.08 +/- 0.33 0.001% * 0.2306% (0.65 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.93 +/- 0.29 0.001% * 0.2018% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 13.67 +/- 0.27 0.001% * 0.0991% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 14.96 +/- 0.67 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 14.97 +/- 0.60 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 18.88 +/- 0.52 0.000% * 0.3093% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 20.12 +/- 0.65 0.000% * 0.3565% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 19.93 +/- 0.44 0.000% * 0.3291% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 26.76 +/- 0.50 0.000% * 0.0889% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1511 (0.96, 0.96, 17.56 ppm): 1 diagonal assignment: * QG2 ILE 119 - QG2 ILE 119 (1.00) kept Peak 1512 (2.26, 0.96, 17.56 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 244.0: * O T HG12 ILE 119 - QG2 ILE 119 3.23 +/- 0.01 99.769% * 98.2080% (1.00 6.10 243.96) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 9.68 +/- 0.12 0.139% * 0.0994% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 12.29 +/- 0.38 0.034% * 0.2461% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 12.23 +/- 0.38 0.035% * 0.2083% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 15.32 +/- 0.97 0.010% * 0.1694% (0.53 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 17.50 +/- 0.63 0.004% * 0.2212% (0.69 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 18.29 +/- 0.89 0.003% * 0.2690% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 18.27 +/- 0.71 0.003% * 0.2212% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 23.53 +/- 0.54 0.001% * 0.2579% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 20.05 +/- 0.55 0.002% * 0.0497% (0.15 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 22.15 +/- 1.99 0.001% * 0.0497% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 244.0: * O T HG13 ILE 119 - QG2 ILE 119 2.49 +/- 0.06 99.451% * 98.8856% (1.00 5.75 243.96) = 99.999% kept HD3 LYS+ 112 - QG2 ILE 119 7.05 +/- 0.67 0.220% * 0.1810% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.65 +/- 0.12 0.119% * 0.1062% (0.31 0.02 2.18) = 0.000% QG1 VAL 107 - QG2 ILE 119 7.48 +/- 0.10 0.137% * 0.0531% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 8.35 +/- 0.15 0.071% * 0.0531% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 15.88 +/- 0.36 0.002% * 0.2363% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 20.76 +/- 0.36 0.000% * 0.3433% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 21.13 +/- 0.85 0.000% * 0.1414% (0.41 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.965, support = 5.75, residual support = 244.0: * T QD1 ILE 119 - QG2 ILE 119 1.89 +/- 0.04 99.997% * 99.3345% (0.97 5.75 243.96) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 12.18 +/- 0.24 0.001% * 0.2600% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 12.36 +/- 0.15 0.001% * 0.2027% (0.57 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 16.95 +/- 0.63 0.000% * 0.2027% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 244.0: * O T HA ILE 119 - HG12 ILE 119 2.72 +/- 0.16 98.732% * 98.8245% (1.00 6.31 243.96) = 99.996% kept T HA THR 118 - HG12 ILE 119 5.74 +/- 0.17 1.259% * 0.3022% (0.97 0.02 34.32) = 0.004% HA2 GLY 109 - HG12 ILE 119 13.68 +/- 0.37 0.007% * 0.2274% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 20.09 +/- 0.25 0.001% * 0.2808% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.72 +/- 0.43 0.000% * 0.3103% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 18.80 +/- 0.29 0.001% * 0.0548% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.79, residual support = 244.0: * O T HB ILE 119 - HG12 ILE 119 2.45 +/- 0.03 99.968% * 97.4229% (0.87 5.79 243.96) = 100.000% kept HB2 LYS+ 111 - HG12 ILE 119 10.29 +/- 0.35 0.019% * 0.1889% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 13.52 +/- 0.41 0.004% * 0.2510% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.98 +/- 0.35 0.005% * 0.1079% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 15.88 +/- 0.42 0.001% * 0.3107% (0.80 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG12 ILE 119 15.86 +/- 0.27 0.001% * 0.2197% (0.57 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 17.10 +/- 0.55 0.001% * 0.1595% (0.41 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 17.68 +/- 0.77 0.001% * 0.1595% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 20.66 +/- 0.67 0.000% * 0.3366% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 22.15 +/- 0.75 0.000% * 0.3881% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 22.60 +/- 0.44 0.000% * 0.3582% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 29.44 +/- 0.40 0.000% * 0.0968% (0.25 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 244.0: * O T QG2 ILE 119 - HG12 ILE 119 3.23 +/- 0.01 99.124% * 99.0774% (1.00 6.10 243.96) = 99.999% kept QD1 LEU 67 - HG12 ILE 119 7.62 +/- 1.09 0.738% * 0.0643% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 10.70 +/- 0.38 0.078% * 0.0569% (0.18 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 14.51 +/- 0.95 0.014% * 0.3073% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.36 +/- 0.32 0.032% * 0.0903% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 15.70 +/- 0.39 0.008% * 0.2818% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 16.15 +/- 0.67 0.007% * 0.1219% (0.38 0.02 0.02) = 0.000% Distance limit 3.26 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): 8 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 244.0: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.862% * 98.8011% (1.00 5.34 243.96) = 100.000% kept HD3 LYS+ 112 - HG12 ILE 119 6.61 +/- 1.02 0.048% * 0.1947% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HG12 ILE 119 6.09 +/- 0.21 0.058% * 0.0571% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 6.95 +/- 0.28 0.026% * 0.0571% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.16 +/- 0.23 0.005% * 0.1142% (0.31 0.02 2.18) = 0.000% QB ALA 20 - HG12 ILE 119 17.21 +/- 0.37 0.000% * 0.2542% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 22.57 +/- 0.53 0.000% * 0.3693% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 22.77 +/- 1.04 0.000% * 0.1522% (0.41 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 244.0: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.994% * 99.2837% (0.97 5.34 243.96) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 11.99 +/- 0.25 0.003% * 0.2182% (0.57 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 12.90 +/- 0.30 0.002% * 0.2799% (0.73 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 17.07 +/- 0.77 0.000% * 0.2182% (0.57 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 244.0: * O T HA ILE 119 - HG13 ILE 119 2.36 +/- 0.05 99.794% * 98.7359% (1.00 5.86 243.96) = 99.999% kept T HA THR 118 - HG13 ILE 119 6.64 +/- 0.20 0.204% * 0.3249% (0.97 0.02 34.32) = 0.001% HA2 GLY 109 - HG13 ILE 119 15.10 +/- 0.46 0.001% * 0.2445% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 20.77 +/- 0.43 0.000% * 0.3020% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 23.36 +/- 0.56 0.000% * 0.3337% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 18.91 +/- 0.32 0.000% * 0.0590% (0.18 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 244.0: * O T HB ILE 119 - HG13 ILE 119 3.03 +/- 0.00 99.930% * 97.2637% (0.87 5.44 243.96) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 11.96 +/- 0.35 0.027% * 0.2006% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 14.36 +/- 0.34 0.009% * 0.3299% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 15.06 +/- 0.47 0.007% * 0.2666% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 13.73 +/- 0.42 0.012% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 16.41 +/- 0.32 0.004% * 0.2333% (0.57 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 15.98 +/- 0.53 0.005% * 0.1694% (0.41 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.58 +/- 0.72 0.004% * 0.1694% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 20.21 +/- 0.59 0.001% * 0.3574% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 21.65 +/- 0.73 0.001% * 0.4121% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 22.42 +/- 0.50 0.001% * 0.3804% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 29.31 +/- 0.56 0.000% * 0.1027% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1523 (0.96, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 244.0: * O T QG2 ILE 119 - HG13 ILE 119 2.49 +/- 0.06 99.668% * 99.0217% (1.00 5.75 243.96) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 6.79 +/- 0.97 0.303% * 0.0682% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 10.54 +/- 0.33 0.018% * 0.0603% (0.18 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 15.09 +/- 0.96 0.002% * 0.3259% (0.95 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 14.96 +/- 0.33 0.002% * 0.2988% (0.87 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.98 +/- 0.43 0.005% * 0.0958% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 15.92 +/- 0.74 0.002% * 0.1293% (0.38 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 244.0: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.995% * 97.9580% (1.00 5.34 243.96) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 10.04 +/- 0.32 0.003% * 0.1133% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 11.74 +/- 0.44 0.001% * 0.2374% (0.65 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 12.24 +/- 0.38 0.001% * 0.2805% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 16.90 +/- 1.17 0.000% * 0.1931% (0.53 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 18.65 +/- 0.66 0.000% * 0.2521% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 19.54 +/- 1.04 0.000% * 0.3065% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 20.32 +/- 0.75 0.000% * 0.2521% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 25.64 +/- 0.60 0.000% * 0.2939% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 21.14 +/- 0.64 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 25.69 +/- 2.05 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 244.0: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.996% * 99.2356% (0.97 5.00 243.96) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 13.06 +/- 0.37 0.002% * 0.2987% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 13.19 +/- 0.36 0.002% * 0.2329% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 17.38 +/- 0.77 0.000% * 0.2329% (0.57 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.86, residual support = 243.9: * T HA ILE 119 - QD1 ILE 119 3.73 +/- 0.02 96.769% * 98.7359% (0.97 5.86 243.96) = 99.989% kept HA THR 118 - QD1 ILE 119 6.61 +/- 0.06 3.123% * 0.3249% (0.93 0.02 34.32) = 0.011% HA2 GLY 109 - QD1 ILE 119 12.16 +/- 0.25 0.081% * 0.2445% (0.70 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 18.02 +/- 0.22 0.008% * 0.3020% (0.87 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 18.68 +/- 0.40 0.006% * 0.3337% (0.96 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 16.45 +/- 0.25 0.013% * 0.0590% (0.17 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1528 (2.03, 1.02, 16.06 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 244.0: * O T HB ILE 119 - QD1 ILE 119 2.35 +/- 0.04 99.946% * 97.2637% (0.84 5.44 243.96) = 100.000% kept HB2 LYS+ 111 - QD1 ILE 119 9.22 +/- 0.13 0.028% * 0.2006% (0.47 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 12.24 +/- 0.26 0.005% * 0.2333% (0.55 0.02 0.02) = 0.000% T HB VAL 108 - QD1 ILE 119 12.52 +/- 0.33 0.004% * 0.2666% (0.62 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 11.10 +/- 0.28 0.009% * 0.1146% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 13.37 +/- 0.34 0.003% * 0.3299% (0.77 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 14.21 +/- 0.46 0.002% * 0.1694% (0.40 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 15.19 +/- 0.61 0.001% * 0.1694% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 18.37 +/- 0.54 0.000% * 0.3574% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 19.48 +/- 0.62 0.000% * 0.4121% (0.97 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 20.62 +/- 0.39 0.000% * 0.3804% (0.89 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 25.57 +/- 0.41 0.000% * 0.1027% (0.24 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 244.0: * T QG2 ILE 119 - QD1 ILE 119 1.89 +/- 0.04 99.957% * 99.0217% (0.97 5.75 243.96) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 7.30 +/- 0.71 0.035% * 0.0682% (0.19 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 13.70 +/- 0.80 0.001% * 0.3259% (0.91 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 10.39 +/- 0.28 0.004% * 0.0603% (0.17 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 13.82 +/- 0.32 0.001% * 0.2988% (0.84 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.97 +/- 0.28 0.002% * 0.0958% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 13.70 +/- 0.60 0.001% * 0.1293% (0.36 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 244.0: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.973% * 97.9580% (0.97 5.34 243.96) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 10.47 +/- 0.29 0.008% * 0.2374% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 9.76 +/- 0.15 0.012% * 0.1133% (0.30 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 11.46 +/- 0.36 0.004% * 0.2805% (0.74 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.96 +/- 0.69 0.001% * 0.2521% (0.66 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 16.51 +/- 0.84 0.001% * 0.3065% (0.81 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 15.47 +/- 0.97 0.001% * 0.1931% (0.51 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 18.07 +/- 0.60 0.000% * 0.2521% (0.66 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 22.75 +/- 0.53 0.000% * 0.2939% (0.77 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 17.89 +/- 0.53 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 22.60 +/- 1.70 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.12, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 244.0: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 98.398% * 98.7209% (0.97 5.00 243.96) = 99.997% kept HD3 LYS+ 112 - QD1 ILE 119 4.65 +/- 0.81 1.358% * 0.2078% (0.51 0.02 0.02) = 0.003% QG1 VAL 107 - QD1 ILE 119 6.51 +/- 0.16 0.131% * 0.0609% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 6.85 +/- 0.19 0.096% * 0.0609% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.29 +/- 0.15 0.015% * 0.1219% (0.30 0.02 2.18) = 0.000% QB ALA 20 - QD1 ILE 119 14.57 +/- 0.32 0.001% * 0.2712% (0.66 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 20.38 +/- 0.40 0.000% * 0.3940% (0.96 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 19.95 +/- 0.86 0.000% * 0.1623% (0.40 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.39, residual support = 12.3: * O T QB ALA 120 - HA ALA 120 2.12 +/- 0.01 99.916% * 96.2638% (0.95 2.39 12.35) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 7.79 +/- 0.75 0.059% * 0.1316% (0.15 0.02 2.52) = 0.000% HG LEU 115 - HA ALA 120 10.06 +/- 0.15 0.009% * 0.8068% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 10.70 +/- 1.31 0.008% * 0.4488% (0.53 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.74 +/- 0.33 0.006% * 0.3507% (0.41 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 14.86 +/- 0.53 0.001% * 0.8510% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 14.28 +/- 0.68 0.001% * 0.3507% (0.41 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 15.31 +/- 1.29 0.001% * 0.1688% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 21.38 +/- 0.53 0.000% * 0.4152% (0.49 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 23.68 +/- 0.42 0.000% * 0.2127% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.39, residual support = 12.3: * O T HA ALA 120 - QB ALA 120 2.12 +/- 0.01 96.588% * 95.0197% (0.95 2.39 12.35) = 99.980% kept HA LYS+ 121 - QB ALA 120 3.85 +/- 0.04 2.649% * 0.6086% (0.72 0.02 2.52) = 0.018% QB SER 117 - QB ALA 120 4.76 +/- 0.13 0.761% * 0.3274% (0.39 0.02 5.10) = 0.003% HA LYS+ 65 - QB ALA 120 14.11 +/- 0.39 0.001% * 0.6086% (0.72 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.25 +/- 0.21 0.000% * 0.6652% (0.79 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 17.83 +/- 0.59 0.000% * 0.6652% (0.79 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.89 +/- 0.19 0.000% * 0.7352% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 21.81 +/- 0.19 0.000% * 0.5471% (0.65 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 22.58 +/- 0.41 0.000% * 0.6652% (0.79 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 20.21 +/- 0.41 0.000% * 0.1576% (0.19 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.974, support = 8.09, residual support = 296.5: * O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.08 55.847% * 95.3109% (1.00 8.31 304.46) = 97.381% kept T QD LYS+ 65 - HA LYS+ 65 3.10 +/- 0.39 41.928% * 3.4106% (0.06 4.75 159.82) = 2.616% T HB2 LEU 123 - HA LYS+ 121 5.02 +/- 0.23 2.189% * 0.0708% (0.31 0.02 2.33) = 0.003% T QD LYS+ 65 - HA LYS+ 121 16.02 +/- 0.61 0.002% * 0.2289% (1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.33 +/- 1.22 0.003% * 0.1207% (0.53 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.43 +/- 0.64 0.001% * 0.2057% (0.90 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.75 +/- 0.15 0.002% * 0.0708% (0.31 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 17.70 +/- 0.53 0.001% * 0.0638% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 20.60 +/- 0.58 0.000% * 0.1391% (0.61 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.68 +/- 0.21 0.013% * 0.0044% (0.02 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 14.64 +/- 0.81 0.004% * 0.0144% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 14.19 +/- 0.98 0.005% * 0.0087% (0.04 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 21.06 +/- 0.33 0.000% * 0.0783% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 26.37 +/- 0.56 0.000% * 0.2249% (0.98 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 14.75 +/- 0.54 0.003% * 0.0044% (0.02 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.51 +/- 0.62 0.001% * 0.0129% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.69 +/- 0.51 0.001% * 0.0049% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.96 +/- 0.44 0.000% * 0.0141% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.30 +/- 1.07 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.88 +/- 0.41 0.000% * 0.0040% (0.02 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.27, residual support = 304.5: * O T HG2 LYS+ 121 - HA LYS+ 121 2.43 +/- 0.38 99.879% * 99.1713% (1.00 7.27 304.46) = 100.000% kept HG13 ILE 119 - HA LYS+ 121 8.54 +/- 0.10 0.077% * 0.0843% (0.31 0.02 2.18) = 0.000% QG2 VAL 107 - HA LYS+ 121 11.08 +/- 0.20 0.017% * 0.2520% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 15.57 +/- 0.51 0.002% * 0.1329% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.79 +/- 0.36 0.007% * 0.0137% (0.05 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 11.22 +/- 0.32 0.014% * 0.0053% (0.02 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.66 +/- 0.37 0.000% * 0.2186% (0.80 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 15.34 +/- 0.26 0.002% * 0.0158% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 17.22 +/- 0.62 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 22.76 +/- 0.51 0.000% * 0.0759% (0.28 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.85 +/- 0.47 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 21.01 +/- 0.42 0.000% * 0.0048% (0.02 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.69, residual support = 304.5: * O T HG3 LYS+ 121 - HA LYS+ 121 2.69 +/- 0.49 99.406% * 99.4574% (1.00 6.69 304.46) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.06 +/- 0.06 0.493% * 0.1448% (0.49 0.02 2.33) = 0.001% QD1 ILE 56 - HA LYS+ 121 13.27 +/- 0.18 0.011% * 0.1805% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 121 15.74 +/- 0.84 0.004% * 0.1015% (0.34 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 11.33 +/- 0.61 0.033% * 0.0091% (0.03 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.89 +/- 0.33 0.040% * 0.0064% (0.02 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 14.25 +/- 0.22 0.007% * 0.0113% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 16.56 +/- 0.61 0.003% * 0.0187% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 23.16 +/- 0.88 0.000% * 0.0662% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 20.26 +/- 0.60 0.001% * 0.0042% (0.01 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.526, support = 7.49, residual support = 289.7: O T HB3 LYS+ 121 - HA LYS+ 121 2.78 +/- 0.09 37.244% * 25.1535% (0.31 8.17 304.46) = 54.758% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.99 +/- 0.60 8.484% * 70.6323% (1.00 7.08 304.46) = 35.026% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.72 +/- 0.74 53.414% * 3.2722% (0.06 5.27 159.82) = 10.216% kept T QD LYS+ 66 - HA LYS+ 65 5.61 +/- 0.57 0.813% * 0.0100% (0.05 0.02 26.66) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.40 +/- 0.54 0.016% * 0.1597% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 12.06 +/- 0.53 0.006% * 0.0616% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.95 +/- 0.53 0.006% * 0.0349% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.15 +/- 1.01 0.001% * 0.1977% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.39 +/- 0.37 0.001% * 0.0444% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.83 +/- 0.47 0.004% * 0.0096% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.41 +/- 0.60 0.000% * 0.1524% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.67 +/- 0.49 0.000% * 0.1925% (0.97 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.72 +/- 0.32 0.001% * 0.0121% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.18 +/- 1.36 0.001% * 0.0125% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 13.07 +/- 1.07 0.005% * 0.0022% (0.01 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 21.31 +/- 0.55 0.000% * 0.0395% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.23 +/- 0.59 0.002% * 0.0039% (0.02 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 14.38 +/- 0.79 0.002% * 0.0025% (0.01 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.68 +/- 0.61 0.001% * 0.0039% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 21.52 +/- 0.44 0.000% * 0.0028% (0.01 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 6.64, residual support = 283.4: * QE LYS+ 121 - HA LYS+ 121 4.00 +/- 0.64 88.279% * 58.5493% (1.00 6.73 304.46) = 91.749% kept HB3 HIS 122 - HA LYS+ 121 5.87 +/- 0.12 11.284% * 41.1922% (0.84 5.67 49.15) = 8.251% kept HB3 HIS 122 - HA LYS+ 65 10.29 +/- 0.45 0.382% * 0.0091% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 15.62 +/- 1.30 0.033% * 0.0109% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.82 +/- 0.52 0.002% * 0.1196% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.84 +/- 0.40 0.014% * 0.0075% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 28.22 +/- 0.63 0.001% * 0.0780% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.81 +/- 0.63 0.001% * 0.0269% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 24.32 +/- 0.44 0.002% * 0.0049% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.58 +/- 0.35 0.002% * 0.0017% (0.01 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 8.31, residual support = 304.4: * O T HA LYS+ 121 - HB2 LYS+ 121 2.91 +/- 0.08 97.929% * 98.5837% (1.00 8.31 304.46) = 99.996% kept HA ALA 120 - HB2 LYS+ 121 5.91 +/- 0.27 1.411% * 0.1813% (0.76 0.02 2.52) = 0.003% QB SER 117 - HB2 LYS+ 121 7.01 +/- 0.76 0.601% * 0.1982% (0.84 0.02 0.02) = 0.001% HA PHE 60 - HB2 LYS+ 121 10.64 +/- 0.58 0.046% * 0.0660% (0.28 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 16.18 +/- 0.43 0.003% * 0.2352% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LYS+ 121 14.64 +/- 0.81 0.007% * 0.0809% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.04 +/- 1.28 0.002% * 0.0975% (0.41 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 25.16 +/- 0.47 0.000% * 0.2245% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 25.53 +/- 0.31 0.000% * 0.2352% (0.99 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 23.23 +/- 0.49 0.000% * 0.0975% (0.41 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.78, residual support = 304.5: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.87 +/- 0.24 99.425% * 99.2863% (1.00 7.78 304.46) = 99.999% kept HG13 ILE 119 - HB2 LYS+ 121 7.11 +/- 0.19 0.466% * 0.0787% (0.31 0.02 2.18) = 0.000% QG2 VAL 107 - HB2 LYS+ 121 9.21 +/- 0.36 0.095% * 0.2355% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 13.33 +/- 0.55 0.012% * 0.1242% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.56 +/- 0.56 0.001% * 0.2043% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 20.48 +/- 0.84 0.001% * 0.0709% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.21, residual support = 304.5: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.76 +/- 0.21 99.793% * 99.5426% (1.00 7.21 304.46) = 100.000% kept T QD2 LEU 123 - HB2 LYS+ 121 8.03 +/- 0.19 0.179% * 0.1344% (0.49 0.02 2.33) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 11.67 +/- 0.31 0.020% * 0.1674% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 13.68 +/- 1.18 0.007% * 0.0942% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 20.71 +/- 1.00 0.001% * 0.0615% (0.22 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1547 (1.50, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.513, support = 8.52, residual support = 304.5: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 86.850% * 26.2610% (0.31 8.90 304.46) = 70.421% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.57 +/- 0.46 13.142% * 72.8930% (1.00 7.63 304.46) = 29.579% kept T QD LYS+ 66 - HB2 LYS+ 121 10.04 +/- 0.70 0.003% * 0.1531% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 10.38 +/- 0.72 0.002% * 0.0590% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 10.25 +/- 0.98 0.003% * 0.0335% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.76 +/- 0.96 0.000% * 0.1895% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 13.59 +/- 0.63 0.000% * 0.0426% (0.22 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.83 +/- 0.85 0.000% * 0.1461% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.56 +/- 0.74 0.000% * 0.1845% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.71 +/- 0.64 0.000% * 0.0378% (0.20 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.976, support = 7.0, residual support = 266.5: * QE LYS+ 121 - HB2 LYS+ 121 3.76 +/- 0.60 80.106% * 58.5790% (1.00 7.17 304.46) = 85.130% kept HB3 HIS 122 - HB2 LYS+ 121 5.07 +/- 0.70 19.890% * 41.2104% (0.84 6.04 49.15) = 14.870% kept HG2 GLN 30 - HB2 LYS+ 121 22.39 +/- 0.86 0.002% * 0.1122% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 25.80 +/- 0.76 0.001% * 0.0732% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.10 +/- 0.68 0.001% * 0.0252% (0.15 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): 10 chemical-shift based assignments, quality = 1.0, support = 7.27, residual support = 304.5: * O T HA LYS+ 121 - HG2 LYS+ 121 2.43 +/- 0.38 99.317% * 98.3834% (1.00 7.27 304.46) = 99.998% kept QB SER 117 - HG2 LYS+ 121 6.95 +/- 0.53 0.431% * 0.2262% (0.84 0.02 0.02) = 0.001% HA ALA 120 - HG2 LYS+ 121 6.85 +/- 0.20 0.244% * 0.2070% (0.76 0.02 2.52) = 0.001% HA PHE 60 - HG2 LYS+ 121 13.28 +/- 0.50 0.006% * 0.0753% (0.28 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.60 +/- 0.63 0.001% * 0.2684% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 17.22 +/- 0.62 0.001% * 0.0924% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 20.43 +/- 1.02 0.000% * 0.1113% (0.41 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 27.02 +/- 0.46 0.000% * 0.2562% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 27.56 +/- 0.46 0.000% * 0.2684% (0.99 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 24.11 +/- 0.66 0.000% * 0.1113% (0.41 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1550 (1.66, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.78, residual support = 304.5: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.87 +/- 0.24 99.568% * 98.6704% (1.00 7.78 304.46) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.34 +/- 0.37 0.408% * 0.0783% (0.31 0.02 2.33) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.58 +/- 1.25 0.012% * 0.1334% (0.53 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 17.29 +/- 0.71 0.002% * 0.2530% (1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 17.79 +/- 0.72 0.002% * 0.2274% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.67 +/- 0.67 0.003% * 0.0705% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.01 +/- 0.29 0.003% * 0.0783% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 20.27 +/- 0.65 0.001% * 0.1538% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.59 +/- 0.46 0.001% * 0.0865% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 25.09 +/- 0.74 0.000% * 0.2485% (0.98 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 304.5: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.993% * 99.4778% (1.00 6.31 304.46) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.95 +/- 0.24 0.006% * 0.1534% (0.49 0.02 2.33) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 13.19 +/- 0.34 0.001% * 0.1911% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.36 +/- 1.03 0.000% * 0.1075% (0.34 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 22.07 +/- 0.99 0.000% * 0.0702% (0.22 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.794, support = 6.93, residual support = 304.5: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.71 +/- 0.22 45.857% * 72.8918% (1.00 6.61 304.46) = 70.272% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.64 +/- 0.26 54.113% * 26.1321% (0.31 7.68 304.46) = 29.728% kept T QD LYS+ 66 - HG2 LYS+ 121 12.03 +/- 0.57 0.006% * 0.1766% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 10.67 +/- 0.74 0.013% * 0.0681% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 11.52 +/- 0.84 0.009% * 0.0386% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 18.39 +/- 0.96 0.001% * 0.2186% (0.99 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 14.44 +/- 0.56 0.002% * 0.0491% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 21.27 +/- 0.72 0.000% * 0.1686% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 22.26 +/- 0.64 0.000% * 0.2129% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 21.09 +/- 0.63 0.000% * 0.0436% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 304.5: * O QE LYS+ 121 - HG2 LYS+ 121 2.54 +/- 0.46 99.749% * 99.3314% (1.00 6.31 304.46) = 99.999% kept HB3 HIS 122 - HG2 LYS+ 121 7.36 +/- 0.52 0.250% * 0.2628% (0.84 0.02 49.15) = 0.001% HG2 GLN 30 - HG2 LYS+ 121 24.24 +/- 0.78 0.000% * 0.2161% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 27.13 +/- 0.77 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.08 +/- 0.75 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.69, residual support = 304.5: * O T HA LYS+ 121 - HG3 LYS+ 121 2.69 +/- 0.49 98.867% * 97.5642% (1.00 6.69 304.46) = 99.998% kept QB SER 117 - HG3 LYS+ 121 7.79 +/- 0.66 0.443% * 0.2438% (0.84 0.02 0.02) = 0.001% HA ALA 120 - HG3 LYS+ 121 7.26 +/- 0.26 0.336% * 0.2231% (0.76 0.02 2.52) = 0.001% HB THR 94 - QD2 LEU 73 11.09 +/- 1.42 0.042% * 0.0986% (0.34 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.85 +/- 0.77 0.132% * 0.0277% (0.09 0.02 0.90) = 0.000% HA2 GLY 16 - QD2 LEU 73 9.86 +/- 0.80 0.084% * 0.0409% (0.14 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 12.92 +/- 0.72 0.018% * 0.0811% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - QD2 LEU 73 10.89 +/- 0.33 0.040% * 0.0339% (0.12 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 17.52 +/- 1.04 0.003% * 0.2893% (0.99 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.25 +/- 0.63 0.008% * 0.0941% (0.32 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.34 +/- 1.02 0.011% * 0.0409% (0.14 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.74 +/- 0.84 0.004% * 0.0995% (0.34 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 15.65 +/- 1.11 0.004% * 0.0831% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 16.56 +/- 0.61 0.003% * 0.0996% (0.34 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 16.93 +/- 0.71 0.003% * 0.0761% (0.26 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 19.59 +/- 0.91 0.001% * 0.1200% (0.41 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.67 +/- 0.79 0.001% * 0.0986% (0.34 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 26.86 +/- 0.92 0.000% * 0.2761% (0.95 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 23.87 +/- 0.97 0.000% * 0.1200% (0.41 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 27.68 +/- 0.67 0.000% * 0.2893% (0.99 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 7.21, residual support = 304.5: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.76 +/- 0.21 99.050% * 97.9962% (1.00 7.21 304.46) = 99.999% kept HD2 LYS+ 74 - QD2 LEU 73 6.89 +/- 0.70 0.506% * 0.0562% (0.21 0.02 39.84) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 7.59 +/- 0.56 0.280% * 0.0839% (0.31 0.02 2.33) = 0.000% HB VAL 83 - QD2 LEU 73 9.93 +/- 0.89 0.052% * 0.0908% (0.33 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 11.62 +/- 0.76 0.020% * 0.0925% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.08 +/- 1.25 0.011% * 0.1430% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.03 +/- 0.38 0.016% * 0.0831% (0.31 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.80 +/- 0.62 0.030% * 0.0286% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.68 +/- 1.18 0.007% * 0.0927% (0.34 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 16.84 +/- 0.73 0.002% * 0.2712% (1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 16.84 +/- 0.75 0.002% * 0.2437% (0.90 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 12.94 +/- 0.99 0.010% * 0.0488% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.13 +/- 1.08 0.006% * 0.0316% (0.12 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.94 +/- 0.50 0.002% * 0.0839% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 17.34 +/- 1.24 0.002% * 0.0756% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 19.84 +/- 0.88 0.001% * 0.1648% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 20.68 +/- 0.88 0.001% * 0.0927% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 24.57 +/- 0.99 0.000% * 0.2664% (0.98 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 17.54 +/- 0.71 0.002% * 0.0286% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.19 +/- 1.29 0.001% * 0.0258% (0.09 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 304.5: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.933% * 98.7203% (1.00 6.31 304.46) = 100.000% kept QB ALA 20 - QD2 LEU 73 6.76 +/- 0.45 0.033% * 0.0854% (0.27 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 10.44 +/- 0.69 0.002% * 0.2887% (0.92 0.02 0.02) = 0.000% T HB3 LEU 31 - QD2 LEU 73 7.34 +/- 0.45 0.020% * 0.0296% (0.09 0.02 1.23) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.56 +/- 0.21 0.004% * 0.0965% (0.31 0.02 2.18) = 0.000% QG2 VAL 107 - QD2 LEU 73 10.86 +/- 1.14 0.002% * 0.0984% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.22 +/- 1.37 0.004% * 0.0519% (0.17 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 13.26 +/- 0.84 0.001% * 0.1522% (0.49 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.36 +/- 1.03 0.000% * 0.1066% (0.34 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 13.31 +/- 0.65 0.001% * 0.0329% (0.11 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 21.08 +/- 0.69 0.000% * 0.2504% (0.80 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.72 +/- 0.80 0.000% * 0.0869% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.753, support = 6.48, residual support = 304.5: * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.90 +/- 0.13 37.966% * 72.9854% (1.00 6.19 304.46) = 64.339% kept O T HB3 LYS+ 121 - HG3 LYS+ 121 2.68 +/- 0.31 60.206% * 25.5089% (0.31 7.01 304.46) = 35.659% kept QG2 THR 26 - QD2 LEU 73 5.80 +/- 0.88 0.937% * 0.0777% (0.33 0.02 0.02) = 0.002% HB2 LYS+ 74 - QD2 LEU 73 5.82 +/- 0.22 0.588% * 0.0615% (0.26 0.02 39.84) = 0.001% HG LEU 104 - HG3 LYS+ 121 9.80 +/- 0.74 0.030% * 0.0728% (0.31 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 11.70 +/- 0.65 0.010% * 0.1889% (0.80 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 8.16 +/- 0.57 0.089% * 0.0159% (0.07 0.02 39.84) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.06 +/- 0.61 0.099% * 0.0141% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 10.47 +/- 0.79 0.021% * 0.0413% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 11.67 +/- 0.76 0.010% * 0.0798% (0.34 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 10.01 +/- 0.95 0.027% * 0.0248% (0.11 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.63 +/- 0.45 0.006% * 0.0644% (0.27 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 13.83 +/- 1.47 0.004% * 0.0805% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 17.87 +/- 0.97 0.001% * 0.2339% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 14.93 +/- 1.05 0.002% * 0.0525% (0.22 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.08 +/- 0.84 0.003% * 0.0248% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.70 +/- 0.95 0.000% * 0.1803% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.57 +/- 0.73 0.000% * 0.2277% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.31 +/- 1.40 0.001% * 0.0179% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 20.72 +/- 0.87 0.000% * 0.0467% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 304.4: * O QE LYS+ 121 - HG3 LYS+ 121 2.61 +/- 0.41 94.541% * 98.9477% (1.00 6.00 304.46) = 99.995% kept HG2 GLN 30 - QD2 LEU 73 5.24 +/- 1.02 4.918% * 0.0773% (0.23 0.02 4.29) = 0.004% HB3 HIS 122 - HG3 LYS+ 121 6.92 +/- 0.52 0.462% * 0.2755% (0.84 0.02 49.15) = 0.001% HB3 ASN 28 - QD2 LEU 73 9.81 +/- 0.59 0.052% * 0.0504% (0.15 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 12.89 +/- 1.43 0.010% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - QD2 LEU 73 12.92 +/- 0.93 0.011% * 0.0939% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.21 +/- 0.67 0.005% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.37 +/- 0.80 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 26.27 +/- 0.97 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.82 +/- 1.12 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1561 (3.94, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 304.4: * T HA LYS+ 121 - HD2 LYS+ 121 3.99 +/- 0.60 75.401% * 97.8119% (1.00 7.08 304.46) = 99.981% kept QB SER 117 - HD2 LYS+ 121 7.39 +/- 1.29 3.603% * 0.2307% (0.84 0.02 0.02) = 0.011% T HA ALA 120 - HD2 LYS+ 121 7.79 +/- 0.75 1.353% * 0.2111% (0.76 0.02 2.52) = 0.004% T HA LYS+ 65 - QD LYS+ 66 5.61 +/- 0.57 14.847% * 0.0117% (0.04 0.02 26.66) = 0.002% HA ALA 120 - QD LYS+ 66 8.36 +/- 0.53 1.089% * 0.0262% (0.10 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 9.82 +/- 0.60 0.417% * 0.0407% (0.15 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 10.00 +/- 0.62 0.396% * 0.0427% (0.15 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 10.40 +/- 0.54 0.306% * 0.0343% (0.12 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 11.96 +/- 0.96 0.130% * 0.0768% (0.28 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 8.92 +/- 0.55 0.776% * 0.0120% (0.04 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.03 +/- 1.01 0.963% * 0.0095% (0.03 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 16.17 +/- 1.14 0.023% * 0.2737% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.88 +/- 0.47 0.380% * 0.0141% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.87 +/- 0.38 0.080% * 0.0427% (0.15 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 12.92 +/- 0.53 0.078% * 0.0287% (0.10 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 16.18 +/- 1.36 0.020% * 0.0942% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.16 +/- 1.86 0.008% * 0.1135% (0.41 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 14.38 +/- 0.79 0.040% * 0.0147% (0.05 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 15.29 +/- 0.59 0.029% * 0.0177% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.71 +/- 0.52 0.023% * 0.0177% (0.06 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.97 +/- 0.53 0.011% * 0.0360% (0.13 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 25.66 +/- 0.88 0.001% * 0.2613% (0.95 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 22.71 +/- 1.10 0.003% * 0.1135% (0.41 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 26.50 +/- 0.93 0.001% * 0.2737% (0.99 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 18.98 +/- 0.97 0.008% * 0.0340% (0.12 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 21.31 +/- 0.55 0.004% * 0.0431% (0.16 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 20.90 +/- 0.59 0.004% * 0.0329% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 22.57 +/- 1.18 0.003% * 0.0340% (0.12 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.59 +/- 0.98 0.003% * 0.0325% (0.12 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.07 +/- 0.79 0.001% * 0.0141% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.806, support = 6.71, residual support = 276.8: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.57 +/- 0.46 13.129% * 94.3867% (1.00 7.63 304.46) = 78.549% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 86.646% * 3.9054% (0.09 3.34 175.45) = 21.450% kept T QD LYS+ 65 - QD LYS+ 66 5.59 +/- 0.82 0.138% * 0.0307% (0.12 0.02 26.66) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 8.42 +/- 0.80 0.010% * 0.0764% (0.31 0.02 2.33) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.10 +/- 0.45 0.055% * 0.0119% (0.05 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 12.74 +/- 1.77 0.001% * 0.1302% (0.53 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 8.11 +/- 0.69 0.010% * 0.0095% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 10.04 +/- 0.70 0.003% * 0.0308% (0.12 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 9.14 +/- 0.62 0.005% * 0.0132% (0.05 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 16.48 +/- 1.29 0.000% * 0.2470% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 16.79 +/- 1.05 0.000% * 0.2220% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 12.97 +/- 0.67 0.001% * 0.0378% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 13.60 +/- 1.14 0.000% * 0.0385% (0.16 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 16.07 +/- 0.67 0.000% * 0.0764% (0.31 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.82 +/- 0.99 0.001% * 0.0095% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 16.41 +/- 1.27 0.000% * 0.0688% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 18.57 +/- 1.15 0.000% * 0.1501% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 19.42 +/- 0.95 0.000% * 0.0844% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 23.29 +/- 1.22 0.000% * 0.2426% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 15.92 +/- 1.08 0.000% * 0.0187% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 18.71 +/- 0.64 0.000% * 0.0386% (0.16 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.33 +/- 0.76 0.000% * 0.0276% (0.11 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 19.61 +/- 0.99 0.000% * 0.0162% (0.07 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.57 +/- 1.21 0.000% * 0.0105% (0.04 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.86 +/- 0.37 0.000% * 0.0346% (0.14 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.24 +/- 1.28 0.000% * 0.0203% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.98 +/- 0.62 0.000% * 0.0107% (0.04 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 24.35 +/- 0.91 0.000% * 0.0302% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.62 +/- 0.86 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 22.32 +/- 0.75 0.000% * 0.0119% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 304.5: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.71 +/- 0.22 98.410% * 98.8450% (1.00 6.61 304.46) = 99.999% kept QB ALA 20 - HD3 LYS+ 74 6.05 +/- 0.32 0.931% * 0.0374% (0.12 0.02 8.25) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 9.43 +/- 0.97 0.072% * 0.2761% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 9.03 +/- 0.66 0.092% * 0.0923% (0.31 0.02 2.18) = 0.000% HG13 ILE 119 - QD LYS+ 66 7.37 +/- 0.83 0.416% * 0.0115% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.23 +/- 1.21 0.015% * 0.1456% (0.49 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 10.89 +/- 0.51 0.025% * 0.0431% (0.14 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 12.03 +/- 0.57 0.015% * 0.0372% (0.12 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 13.06 +/- 0.79 0.010% * 0.0343% (0.11 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 20.16 +/- 0.97 0.001% * 0.2395% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 15.44 +/- 0.73 0.003% * 0.0298% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 19.83 +/- 1.36 0.001% * 0.0832% (0.28 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 14.85 +/- 0.57 0.004% * 0.0144% (0.05 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.59 +/- 0.51 0.002% * 0.0227% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 21.09 +/- 0.63 0.000% * 0.0467% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 17.14 +/- 0.41 0.002% * 0.0130% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 19.00 +/- 0.88 0.001% * 0.0181% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 21.48 +/- 0.60 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 304.5: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.90 +/- 0.13 96.210% * 99.2294% (1.00 6.19 304.46) = 99.999% kept QD2 LEU 123 - QD LYS+ 66 5.51 +/- 0.76 3.331% * 0.0194% (0.06 0.02 0.02) = 0.001% QD2 LEU 123 - HD2 LYS+ 121 9.60 +/- 0.74 0.086% * 0.1562% (0.49 0.02 2.33) = 0.000% T QD2 LEU 73 - HD3 LYS+ 74 8.16 +/- 0.57 0.219% * 0.0171% (0.05 0.02 39.84) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 12.57 +/- 0.71 0.016% * 0.1946% (0.61 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 10.09 +/- 0.42 0.058% * 0.0304% (0.09 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 13.83 +/- 1.47 0.010% * 0.1094% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 11.70 +/- 0.65 0.024% * 0.0399% (0.12 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 12.17 +/- 0.90 0.021% * 0.0242% (0.08 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.63 +/- 0.45 0.015% * 0.0136% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 20.24 +/- 1.60 0.001% * 0.0714% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 14.90 +/- 0.41 0.005% * 0.0111% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 20.72 +/- 0.87 0.001% * 0.0500% (0.16 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 18.61 +/- 0.75 0.001% * 0.0244% (0.08 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 21.17 +/- 0.91 0.001% * 0.0089% (0.03 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 304.5: * O QE LYS+ 121 - HD2 LYS+ 121 2.39 +/- 0.16 98.613% * 99.0317% (1.00 6.14 304.46) = 99.998% kept HB3 HIS 122 - HD2 LYS+ 121 6.98 +/- 1.40 0.599% * 0.2695% (0.84 0.02 49.15) = 0.002% HB3 HIS 122 - QD LYS+ 66 5.74 +/- 0.61 0.751% * 0.0335% (0.10 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 11.46 +/- 1.19 0.012% * 0.0401% (0.12 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 10.31 +/- 0.72 0.018% * 0.0078% (0.02 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.51 +/- 0.50 0.003% * 0.0346% (0.11 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 22.39 +/- 1.40 0.000% * 0.2216% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 17.54 +/- 0.72 0.001% * 0.0420% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 18.61 +/- 1.05 0.000% * 0.0503% (0.16 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 18.34 +/- 0.58 0.001% * 0.0226% (0.07 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 25.31 +/- 1.29 0.000% * 0.1447% (0.45 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 20.10 +/- 0.68 0.000% * 0.0276% (0.09 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 27.45 +/- 1.12 0.000% * 0.0498% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 25.26 +/- 0.68 0.000% * 0.0180% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 25.12 +/- 0.99 0.000% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 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 = 2.76, residual support = 67.0: * O T HB2 HIS 122 - HA HIS 122 2.44 +/- 0.03 99.998% * 98.7181% (1.00 2.76 67.03) = 100.000% kept HA LYS+ 112 - HA HIS 122 14.91 +/- 0.18 0.002% * 0.6409% (0.90 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.72 +/- 0.51 0.000% * 0.6409% (0.90 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.55, residual support = 67.0: * O T HB3 HIS 122 - HA HIS 122 2.84 +/- 0.29 98.041% * 99.0169% (1.00 3.55 67.03) = 99.991% kept QE LYS+ 121 - HA HIS 122 6.20 +/- 1.15 1.958% * 0.4659% (0.84 0.02 49.15) = 0.009% HG2 GLN 30 - HA HIS 122 22.15 +/- 0.50 0.000% * 0.1903% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.83 +/- 0.54 0.000% * 0.2293% (0.41 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 26.35 +/- 0.64 0.000% * 0.0977% (0.18 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 67.0: * O T HA HIS 122 - HB2 HIS 122 2.44 +/- 0.03 99.994% * 99.0680% (1.00 2.76 67.03) = 100.000% kept HA VAL 41 - HB2 HIS 122 12.78 +/- 0.57 0.005% * 0.5743% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 19.03 +/- 0.43 0.000% * 0.1788% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 22.95 +/- 0.32 0.000% * 0.1788% (0.25 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 67.0: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.980% * 98.9825% (1.00 3.43 67.03) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 7.92 +/- 1.12 0.020% * 0.4822% (0.84 0.02 49.15) = 0.000% HG2 GLN 30 - HB2 HIS 122 21.14 +/- 0.53 0.000% * 0.1969% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 27.53 +/- 0.54 0.000% * 0.2373% (0.41 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 25.86 +/- 0.65 0.000% * 0.1011% (0.18 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.55, residual support = 67.0: * O T HA HIS 122 - HB3 HIS 122 2.84 +/- 0.29 99.988% * 99.2733% (1.00 3.55 67.03) = 100.000% kept HA VAL 41 - HB3 HIS 122 13.15 +/- 1.18 0.010% * 0.4478% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 18.52 +/- 0.66 0.001% * 0.1394% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 21.99 +/- 0.38 0.001% * 0.1394% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 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 = 3.43, residual support = 67.0: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 98.9648% (1.00 3.43 67.03) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.01 +/- 0.48 0.001% * 0.5176% (0.90 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 18.69 +/- 0.60 0.000% * 0.5176% (0.90 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 194.0: * O T HB2 LEU 123 - HA LEU 123 2.99 +/- 0.05 99.614% * 97.7989% (1.00 6.00 193.98) = 100.000% kept HB2 LYS+ 121 - HA LEU 123 7.71 +/- 0.28 0.348% * 0.1006% (0.31 0.02 2.33) = 0.000% QD LYS+ 65 - HA LEU 123 12.31 +/- 0.71 0.023% * 0.1112% (0.34 0.02 0.02) = 0.000% T QD LYS+ 99 - HA LEU 123 14.39 +/- 0.73 0.009% * 0.1340% (0.41 0.02 0.02) = 0.000% T QD LYS+ 106 - HA LEU 123 17.63 +/- 1.04 0.003% * 0.1462% (0.45 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 20.05 +/- 1.25 0.001% * 0.3009% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.38 +/- 0.67 0.001% * 0.2924% (0.90 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 20.36 +/- 0.79 0.001% * 0.1846% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 22.65 +/- 0.40 0.001% * 0.3253% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 21.57 +/- 0.58 0.001% * 0.2109% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 24.53 +/- 0.54 0.000% * 0.2610% (0.80 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 29.31 +/- 0.49 0.000% * 0.1340% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.93, residual support = 194.0: * O T HB3 LEU 123 - HA LEU 123 2.60 +/- 0.09 99.997% * 98.8239% (1.00 5.93 193.98) = 100.000% kept QB ALA 57 - HA LEU 123 16.27 +/- 0.27 0.002% * 0.2891% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 21.46 +/- 0.30 0.000% * 0.2989% (0.90 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 22.39 +/- 1.45 0.000% * 0.3333% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 21.37 +/- 0.70 0.000% * 0.1887% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 25.43 +/- 0.78 0.000% * 0.0660% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 194.0: * O T HG LEU 123 - HA LEU 123 3.46 +/- 0.55 94.201% * 96.0294% (0.69 5.42 193.98) = 99.994% kept QB LYS+ 66 - HA LEU 123 5.87 +/- 0.55 5.657% * 0.0796% (0.15 0.02 0.02) = 0.005% HG3 PRO 68 - HA LEU 123 11.80 +/- 0.79 0.087% * 0.4764% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 123 13.75 +/- 0.37 0.031% * 0.4311% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 17.22 +/- 0.26 0.008% * 0.2715% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 20.83 +/- 0.47 0.002% * 0.4629% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 19.12 +/- 0.70 0.004% * 0.1435% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 22.54 +/- 0.58 0.002% * 0.3748% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 20.80 +/- 0.79 0.003% * 0.2122% (0.41 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 19.34 +/- 0.23 0.004% * 0.0904% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 25.55 +/- 0.69 0.001% * 0.4477% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 25.06 +/- 0.53 0.001% * 0.3545% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 30.07 +/- 0.90 0.000% * 0.3339% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 30.20 +/- 0.40 0.000% * 0.2922% (0.57 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 194.0: * T QD1 LEU 123 - HA LEU 123 2.21 +/- 0.49 99.933% * 98.7152% (1.00 6.05 193.98) = 100.000% kept QG1 VAL 70 - HA LEU 123 9.77 +/- 0.59 0.036% * 0.3014% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 10.28 +/- 0.88 0.024% * 0.1114% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 13.98 +/- 0.55 0.004% * 0.2727% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 16.13 +/- 0.40 0.002% * 0.2727% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 17.49 +/- 0.77 0.001% * 0.3265% (1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 3 structures by 0.04 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 194.0: * T QD2 LEU 123 - HA LEU 123 2.79 +/- 0.20 99.876% * 99.7129% (1.00 4.76 193.98) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 8.76 +/- 0.47 0.117% * 0.2041% (0.49 0.02 2.33) = 0.000% HB3 LEU 104 - HA LEU 123 13.98 +/- 0.55 0.007% * 0.0830% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 2 structures by 0.02 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 194.0: * O T HA LEU 123 - HB2 LEU 123 2.99 +/- 0.05 99.975% * 98.3857% (1.00 6.00 193.98) = 100.000% kept HA ASP- 113 - HB2 LEU 123 13.55 +/- 0.36 0.012% * 0.1725% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 16.93 +/- 0.38 0.003% * 0.3215% (0.98 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 16.98 +/- 0.64 0.003% * 0.1725% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 16.13 +/- 0.42 0.004% * 0.1231% (0.38 0.02 0.02) = 0.000% T HA LYS+ 99 - HB2 LEU 123 19.15 +/- 0.53 0.001% * 0.2845% (0.87 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 24.46 +/- 0.53 0.000% * 0.3165% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 22.02 +/- 0.82 0.001% * 0.1119% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 26.90 +/- 1.16 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.31, residual support = 194.0: * O T HG LEU 123 - HB2 LEU 123 2.35 +/- 0.24 99.891% * 95.9551% (0.69 5.31 193.98) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 7.80 +/- 0.52 0.100% * 0.0811% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 13.07 +/- 0.41 0.004% * 0.4392% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 14.49 +/- 0.84 0.002% * 0.4853% (0.92 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 16.22 +/- 0.34 0.001% * 0.2766% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 20.17 +/- 0.41 0.000% * 0.4715% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 20.43 +/- 0.73 0.000% * 0.2161% (0.41 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 19.81 +/- 0.79 0.000% * 0.1462% (0.28 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 18.66 +/- 0.39 0.000% * 0.0921% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 23.89 +/- 0.56 0.000% * 0.3818% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 24.20 +/- 0.64 0.000% * 0.3611% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 25.27 +/- 0.82 0.000% * 0.4561% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 29.30 +/- 1.04 0.000% * 0.3401% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 30.03 +/- 0.43 0.000% * 0.2977% (0.57 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 194.0: * O T QD1 LEU 123 - HB2 LEU 123 2.68 +/- 0.19 99.939% * 98.6924% (1.00 5.94 193.98) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 11.15 +/- 0.48 0.022% * 0.3068% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 11.18 +/- 1.09 0.030% * 0.1134% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 13.77 +/- 0.45 0.006% * 0.2776% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 17.05 +/- 0.45 0.002% * 0.2776% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 18.80 +/- 0.70 0.001% * 0.3323% (1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 194.0: * O T QD2 LEU 123 - HB2 LEU 123 3.00 +/- 0.21 99.527% * 99.7123% (1.00 4.75 193.98) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 7.59 +/- 0.56 0.461% * 0.2046% (0.49 0.02 2.33) = 0.001% HB3 LEU 104 - HB2 LEU 123 13.77 +/- 0.45 0.012% * 0.0832% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 194.0: * O T HA LEU 123 - HG LEU 123 3.46 +/- 0.55 99.887% * 98.2152% (0.69 5.42 193.98) = 100.000% kept HA ASP- 113 - HG LEU 123 12.84 +/- 0.85 0.057% * 0.1908% (0.36 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 15.47 +/- 0.52 0.017% * 0.3554% (0.67 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 14.46 +/- 0.47 0.025% * 0.1361% (0.26 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 17.71 +/- 0.76 0.007% * 0.1908% (0.36 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 20.00 +/- 0.62 0.003% * 0.3145% (0.60 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 25.25 +/- 0.73 0.001% * 0.3499% (0.66 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 21.63 +/- 1.15 0.002% * 0.1237% (0.23 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 26.55 +/- 1.51 0.001% * 0.1237% (0.23 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.31, residual support = 194.0: * O T HB2 LEU 123 - HG LEU 123 2.35 +/- 0.24 99.897% * 97.5218% (0.69 5.31 193.98) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.59 +/- 0.38 0.094% * 0.1133% (0.21 0.02 2.33) = 0.000% T QD LYS+ 65 - HG LEU 123 13.08 +/- 1.00 0.005% * 0.1252% (0.23 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.78 +/- 1.27 0.001% * 0.3292% (0.62 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 16.06 +/- 0.66 0.001% * 0.1509% (0.28 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 17.09 +/- 1.28 0.001% * 0.1646% (0.31 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 20.75 +/- 1.12 0.000% * 0.3388% (0.63 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 20.89 +/- 0.62 0.000% * 0.3662% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 22.05 +/- 0.75 0.000% * 0.2374% (0.44 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 22.75 +/- 0.85 0.000% * 0.2939% (0.55 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 22.44 +/- 0.79 0.000% * 0.2078% (0.39 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 29.26 +/- 0.69 0.000% * 0.1509% (0.28 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.22, residual support = 194.0: * O T HB3 LEU 123 - HG LEU 123 2.71 +/- 0.06 99.995% * 98.6660% (0.69 5.22 193.98) = 100.000% kept QB ALA 57 - HG LEU 123 15.13 +/- 0.38 0.003% * 0.3280% (0.60 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG LEU 123 18.94 +/- 0.67 0.001% * 0.3391% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 21.04 +/- 0.98 0.000% * 0.2141% (0.39 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 24.06 +/- 1.67 0.000% * 0.3781% (0.69 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 23.35 +/- 0.83 0.000% * 0.0748% (0.14 0.02 0.02) = 0.000% Distance limit 3.11 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 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 194.0: * O T QD1 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.982% * 98.6183% (0.69 5.62 193.98) = 100.000% kept QG1 VAL 70 - HG LEU 123 11.49 +/- 0.77 0.004% * 0.3242% (0.63 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 10.60 +/- 1.40 0.012% * 0.1198% (0.23 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 14.88 +/- 0.50 0.001% * 0.2933% (0.57 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 16.33 +/- 0.62 0.001% * 0.2933% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 18.92 +/- 0.85 0.000% * 0.3511% (0.69 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 194.0: * O T QD2 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.982% * 99.6927% (0.69 4.44 193.98) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.04 +/- 0.49 0.018% * 0.2185% (0.33 0.02 2.33) = 0.000% HB3 LEU 104 - HG LEU 123 14.88 +/- 0.50 0.001% * 0.0888% (0.14 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 194.0: * T HA LEU 123 - QD1 LEU 123 2.21 +/- 0.49 99.949% * 98.3979% (1.00 6.05 193.98) = 100.000% kept HA ASP- 113 - QD1 LEU 123 11.06 +/- 0.48 0.022% * 0.1712% (0.53 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 12.16 +/- 0.20 0.008% * 0.3190% (0.98 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.93 +/- 0.32 0.014% * 0.1222% (0.38 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 13.52 +/- 0.70 0.003% * 0.1712% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 15.52 +/- 0.60 0.002% * 0.2823% (0.87 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 16.41 +/- 0.89 0.001% * 0.1110% (0.34 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 19.81 +/- 0.66 0.000% * 0.3141% (0.97 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 20.58 +/- 1.01 0.000% * 0.1110% (0.34 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 194.0: * O T HB2 LEU 123 - QD1 LEU 123 2.68 +/- 0.19 98.653% * 97.7771% (1.00 5.94 193.98) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.68 +/- 0.23 1.258% * 0.1016% (0.31 0.02 2.33) = 0.001% QD LYS+ 65 - QD1 LEU 123 9.63 +/- 0.72 0.059% * 0.1123% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 123 12.47 +/- 0.80 0.012% * 0.1353% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.87 +/- 0.51 0.004% * 0.2953% (0.90 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 13.80 +/- 0.88 0.006% * 0.1476% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.66 +/- 0.34 0.002% * 0.3285% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 16.69 +/- 0.92 0.002% * 0.3039% (0.92 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 16.97 +/- 0.57 0.002% * 0.2130% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 18.35 +/- 0.50 0.001% * 0.2636% (0.80 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 17.71 +/- 0.69 0.001% * 0.1864% (0.57 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 23.21 +/- 0.46 0.000% * 0.1353% (0.41 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 193.9: * O T HB3 LEU 123 - QD1 LEU 123 3.08 +/- 0.22 99.950% * 22.0833% (1.00 0.02 193.98) = 99.960% kept QB ALA 57 - QD1 LEU 123 11.78 +/- 0.20 0.034% * 19.1557% (0.87 0.02 0.02) = 0.030% HD3 LYS+ 111 - QD1 LEU 123 15.84 +/- 0.46 0.006% * 19.8050% (0.90 0.02 0.02) = 0.005% HD2 LYS+ 74 - QD1 LEU 123 16.23 +/- 0.71 0.005% * 12.5025% (0.57 0.02 0.02) = 0.003% QD LYS+ 33 - QD1 LEU 123 18.71 +/- 1.25 0.002% * 22.0833% (1.00 0.02 0.02) = 0.002% HG3 ARG+ 54 - QD1 LEU 123 18.84 +/- 0.63 0.002% * 4.3703% (0.20 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 18 structures by 0.15 A, eliminated. Peak unassigned. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 194.0: * O T HG LEU 123 - QD1 LEU 123 2.13 +/- 0.01 98.442% * 96.1649% (0.69 5.62 193.98) = 99.999% kept QB LYS+ 66 - QD1 LEU 123 4.54 +/- 0.61 1.539% * 0.0769% (0.15 0.02 0.02) = 0.001% HG3 PRO 68 - QD1 LEU 123 10.57 +/- 0.91 0.008% * 0.4602% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 10.52 +/- 0.27 0.007% * 0.4164% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 13.31 +/- 0.14 0.002% * 0.2623% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 16.81 +/- 0.35 0.000% * 0.4471% (0.90 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.82 +/- 0.18 0.001% * 0.0873% (0.18 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 15.54 +/- 0.66 0.001% * 0.1386% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 16.71 +/- 0.71 0.000% * 0.2049% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 18.96 +/- 0.53 0.000% * 0.4324% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 18.56 +/- 0.45 0.000% * 0.3424% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 18.78 +/- 0.68 0.000% * 0.3620% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 23.27 +/- 0.74 0.000% * 0.3225% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 23.76 +/- 0.30 0.000% * 0.2822% (0.57 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 194.0: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.02 99.926% * 99.7224% (1.00 4.92 193.98) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.13 +/- 0.31 0.070% * 0.1974% (0.49 0.02 2.33) = 0.000% T HB3 LEU 104 - QD1 LEU 123 11.58 +/- 0.46 0.004% * 0.0802% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 194.0: * T HA LEU 123 - QD2 LEU 123 2.79 +/- 0.20 99.954% * 97.9718% (1.00 4.76 193.98) = 100.000% kept HA ASP- 113 - QD2 LEU 123 12.02 +/- 0.29 0.017% * 0.2168% (0.53 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 13.75 +/- 0.40 0.008% * 0.4039% (0.98 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 12.35 +/- 0.50 0.014% * 0.1546% (0.38 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 15.86 +/- 0.59 0.003% * 0.2168% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 17.87 +/- 0.48 0.002% * 0.3574% (0.87 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 18.24 +/- 0.77 0.001% * 0.1405% (0.34 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 22.11 +/- 0.53 0.000% * 0.3976% (0.97 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 22.01 +/- 1.02 0.000% * 0.1405% (0.34 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 194.0: * O T HB2 LEU 123 - QD2 LEU 123 3.00 +/- 0.21 99.612% * 97.2330% (1.00 4.75 193.98) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 8.03 +/- 0.19 0.291% * 0.1265% (0.31 0.02 2.33) = 0.000% QD LYS+ 65 - QD2 LEU 123 10.48 +/- 0.82 0.070% * 0.1398% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.25 +/- 0.71 0.004% * 0.3675% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 14.35 +/- 0.63 0.009% * 0.1685% (0.41 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 15.82 +/- 0.96 0.005% * 0.1837% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.51 +/- 0.47 0.002% * 0.4089% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 18.65 +/- 0.96 0.002% * 0.3783% (0.92 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 19.40 +/- 0.54 0.001% * 0.2651% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 20.32 +/- 0.64 0.001% * 0.3282% (0.80 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 19.44 +/- 0.62 0.001% * 0.2320% (0.57 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 25.72 +/- 0.51 0.000% * 0.1685% (0.41 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 194.0: * O T HB3 LEU 123 - QD2 LEU 123 2.12 +/- 0.20 99.997% * 98.4657% (1.00 4.53 193.98) = 100.000% kept QB ALA 57 - QD2 LEU 123 13.10 +/- 0.38 0.002% * 0.3772% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.27 +/- 0.33 0.000% * 0.3900% (0.90 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 20.62 +/- 1.24 0.000% * 0.4349% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 18.47 +/- 0.82 0.000% * 0.2462% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 19.95 +/- 0.71 0.000% * 0.0861% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 194.0: * O T HG LEU 123 - QD2 LEU 123 2.12 +/- 0.01 99.746% * 95.1988% (0.69 4.44 193.98) = 100.000% kept QB LYS+ 66 - QD2 LEU 123 5.96 +/- 0.56 0.246% * 0.0963% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - QD2 LEU 123 11.75 +/- 0.72 0.004% * 0.5761% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 12.99 +/- 0.30 0.002% * 0.5213% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 15.38 +/- 0.24 0.001% * 0.3283% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 19.18 +/- 0.34 0.000% * 0.5597% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 20.16 +/- 0.77 0.000% * 0.5413% (0.87 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 15.54 +/- 0.38 0.001% * 0.1093% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 20.18 +/- 0.57 0.000% * 0.4287% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 20.78 +/- 0.54 0.000% * 0.4532% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 19.18 +/- 0.71 0.000% * 0.2566% (0.41 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 18.02 +/- 0.57 0.000% * 0.1735% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 25.53 +/- 0.84 0.000% * 0.4037% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 25.90 +/- 0.38 0.000% * 0.3533% (0.57 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 194.0: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.02 99.972% * 98.4252% (1.00 4.92 193.98) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 10.14 +/- 0.52 0.009% * 0.3694% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 9.73 +/- 1.05 0.016% * 0.1365% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 13.88 +/- 0.40 0.001% * 0.3343% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 14.18 +/- 0.47 0.001% * 0.3343% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 16.36 +/- 0.68 0.000% * 0.4002% (1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.5: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.744% * 84.4132% (1.00 1.00 9.50) = 100.000% kept HG2 LYS+ 38 - HA ALA 34 6.59 +/- 0.20 0.117% * 0.0435% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 7.22 +/- 0.61 0.076% * 0.0603% (0.04 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 34 8.01 +/- 0.09 0.036% * 0.1265% (0.07 0.02 3.51) = 0.000% HG LEU 98 - HA ALA 34 9.63 +/- 0.72 0.013% * 0.1916% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.67 +/- 0.56 0.001% * 1.5141% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.36 +/- 0.41 0.008% * 0.0342% (0.02 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 20.57 +/- 0.71 0.000% * 1.6548% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.62 +/- 0.51 0.000% * 1.6293% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 17.77 +/- 0.97 0.000% * 0.5211% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.79 +/- 0.69 0.001% * 0.1753% (0.10 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.95 +/- 0.54 0.001% * 0.1887% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 19.70 +/- 0.85 0.000% * 0.5759% (0.34 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 16.62 +/- 0.33 0.000% * 0.1804% (0.11 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 24.04 +/- 0.27 0.000% * 1.5141% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.87 +/- 1.42 0.002% * 0.0387% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 20.85 +/- 0.46 0.000% * 0.4210% (0.25 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 25.92 +/- 0.41 0.000% * 1.5585% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 23.95 +/- 0.49 0.000% * 0.9558% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 17.78 +/- 0.48 0.000% * 0.1565% (0.09 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 18.80 +/- 0.85 0.000% * 0.1955% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 21.84 +/- 1.65 0.000% * 0.3341% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.57 +/- 0.61 0.000% * 0.0667% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 22.61 +/- 1.05 0.000% * 0.3759% (0.22 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 27.87 +/- 0.71 0.000% * 1.0921% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 22.16 +/- 0.46 0.000% * 0.1753% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 31.74 +/- 1.09 0.000% * 1.3519% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 24.66 +/- 0.55 0.000% * 0.2957% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.85 +/- 0.60 0.000% * 0.1107% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.18 +/- 0.32 0.000% * 0.0487% (0.03 0.02 0.02) = 0.000% Distance limit 3.65 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): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.5: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.998% * 92.6901% (1.00 1.00 9.50) = 100.000% kept HA LEU 115 - QB ALA 124 14.23 +/- 0.33 0.001% * 0.9023% (0.49 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 124 18.80 +/- 0.85 0.000% * 0.6323% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 22.98 +/- 0.40 0.000% * 1.8171% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 22.06 +/- 1.12 0.000% * 1.1992% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 20.76 +/- 0.94 0.000% * 0.3669% (0.20 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 25.39 +/- 0.90 0.000% * 0.9753% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 29.22 +/- 0.68 0.000% * 1.4167% (0.76 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 194.0: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 98.7765% (1.00 5.70 193.98) = 100.000% kept QB ALA 57 - HB2 LEU 123 16.44 +/- 0.32 0.000% * 0.3008% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LEU 123 19.47 +/- 0.40 0.000% * 0.3110% (0.90 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 23.91 +/- 1.36 0.000% * 0.3468% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 21.91 +/- 0.83 0.000% * 0.1963% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 25.11 +/- 0.76 0.000% * 0.0686% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.7, residual support = 194.0: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.988% * 97.6728% (0.99 5.70 193.98) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 8.17 +/- 0.48 0.011% * 0.1298% (0.38 0.02 2.33) = 0.000% T QD LYS+ 65 - HB3 LEU 123 14.08 +/- 0.82 0.000% * 0.1422% (0.41 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 15.82 +/- 0.66 0.000% * 0.1180% (0.34 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.72 +/- 0.60 0.000% * 0.2890% (0.84 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 20.79 +/- 1.37 0.000% * 0.3339% (0.97 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 17.94 +/- 1.23 0.000% * 0.1298% (0.38 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 23.14 +/- 0.55 0.000% * 0.3452% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 21.99 +/- 0.79 0.000% * 0.2238% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 23.38 +/- 0.76 0.000% * 0.1959% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 24.88 +/- 0.67 0.000% * 0.2512% (0.73 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 30.70 +/- 0.69 0.000% * 0.1684% (0.49 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 194.0: * O T QD1 LEU 123 - HB3 LEU 123 3.08 +/- 0.22 99.915% * 98.6705% (1.00 5.84 193.98) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 11.65 +/- 0.61 0.036% * 0.3119% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 12.00 +/- 1.18 0.037% * 0.1153% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 15.05 +/- 0.67 0.008% * 0.2822% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 17.66 +/- 0.52 0.003% * 0.2822% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 19.37 +/- 0.78 0.002% * 0.3379% (1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 194.0: * O T QD2 LEU 123 - HB3 LEU 123 2.12 +/- 0.20 99.970% * 99.6986% (1.00 4.53 193.98) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 8.98 +/- 0.49 0.029% * 0.2143% (0.49 0.02 2.33) = 0.000% HB3 LEU 104 - HB3 LEU 123 15.05 +/- 0.67 0.001% * 0.0871% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.22, residual support = 194.0: * O T HG LEU 123 - HB3 LEU 123 2.71 +/- 0.06 99.800% * 95.8848% (0.69 5.22 193.98) = 100.000% kept QB LYS+ 66 - HB3 LEU 123 7.90 +/- 0.60 0.187% * 0.0825% (0.15 0.02 0.02) = 0.000% T HG3 PRO 68 - HB3 LEU 123 14.32 +/- 0.83 0.005% * 0.4938% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 14.53 +/- 0.63 0.005% * 0.4468% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 17.59 +/- 0.53 0.001% * 0.2814% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 21.62 +/- 0.67 0.000% * 0.4797% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 21.83 +/- 0.97 0.000% * 0.2199% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 20.90 +/- 0.79 0.000% * 0.1487% (0.28 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 24.53 +/- 0.58 0.000% * 0.3884% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 19.69 +/- 0.48 0.001% * 0.0937% (0.18 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 25.94 +/- 0.77 0.000% * 0.4640% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 25.26 +/- 0.46 0.000% * 0.3674% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 30.69 +/- 1.35 0.000% * 0.3460% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 31.18 +/- 0.72 0.000% * 0.3028% (0.57 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.93, residual support = 194.0: * O T HA LEU 123 - HB3 LEU 123 2.60 +/- 0.09 99.992% * 98.3668% (1.00 5.93 193.98) = 100.000% kept HA ASP- 113 - HB3 LEU 123 14.71 +/- 0.44 0.003% * 0.1746% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 17.82 +/- 0.39 0.001% * 0.3252% (0.98 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 16.60 +/- 0.42 0.002% * 0.1245% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 17.94 +/- 0.73 0.001% * 0.1746% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 20.20 +/- 0.68 0.000% * 0.2878% (0.87 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 25.39 +/- 0.66 0.000% * 0.3202% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 22.32 +/- 0.85 0.000% * 0.1132% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 26.92 +/- 1.24 0.000% * 0.1132% (0.34 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.2, residual support = 304.4: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 96.733% * 98.2111% (1.00 5.20 304.46) = 99.996% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.46 +/- 0.55 3.251% * 0.1166% (0.31 0.02 304.46) = 0.004% HG LEU 104 - HD3 LYS+ 121 8.72 +/- 1.29 0.009% * 0.1166% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 9.67 +/- 1.35 0.005% * 0.0662% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 12.02 +/- 0.66 0.001% * 0.3026% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.74 +/- 1.14 0.000% * 0.3745% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 14.33 +/- 1.32 0.000% * 0.0841% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 19.77 +/- 1.06 0.000% * 0.2888% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 20.64 +/- 0.99 0.000% * 0.3647% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 19.79 +/- 0.95 0.000% * 0.0748% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1658 (1.41, 1.41, 29.95 ppm): 1 diagonal assignment: * HD3 LYS+ 121 - HD3 LYS+ 121 (1.00) kept Peak 1659 (1.15, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 304.5: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.78 +/- 0.28 99.824% * 99.1172% (1.00 6.28 304.46) = 100.000% kept QG2 VAL 107 - HD3 LYS+ 121 9.79 +/- 0.99 0.076% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 9.63 +/- 0.54 0.075% * 0.0974% (0.31 0.02 2.18) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.98 +/- 1.13 0.022% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 20.30 +/- 0.85 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.49 +/- 1.29 0.001% * 0.0877% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 304.5: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.56 +/- 0.30 99.944% * 99.4488% (1.00 5.98 304.46) = 100.000% kept QD2 LEU 123 - HD3 LYS+ 121 9.98 +/- 0.53 0.042% * 0.1619% (0.49 0.02 2.33) = 0.000% T QD1 ILE 56 - HD3 LYS+ 121 13.08 +/- 0.80 0.008% * 0.2018% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 13.79 +/- 1.41 0.005% * 0.1135% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 19.99 +/- 1.52 0.000% * 0.0741% (0.22 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.15, residual support = 304.5: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.00 +/- 0.33 99.753% * 98.5537% (1.00 7.15 304.46) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.81 +/- 0.58 0.192% * 0.0851% (0.31 0.02 2.33) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 12.23 +/- 1.55 0.034% * 0.1451% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 16.23 +/- 1.14 0.005% * 0.2474% (0.90 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 16.81 +/- 1.04 0.004% * 0.2752% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 16.51 +/- 0.61 0.004% * 0.0851% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 18.85 +/- 1.00 0.002% * 0.1673% (0.61 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 16.91 +/- 1.38 0.004% * 0.0767% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 23.25 +/- 1.13 0.001% * 0.2703% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 19.91 +/- 0.99 0.001% * 0.0941% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.81, residual support = 304.5: * O QE LYS+ 121 - HD3 LYS+ 121 2.34 +/- 0.15 99.800% * 99.2740% (1.00 5.81 304.46) = 99.999% kept HB3 HIS 122 - HD3 LYS+ 121 7.33 +/- 1.01 0.200% * 0.2854% (0.84 0.02 49.15) = 0.001% HG2 GLN 30 - HD3 LYS+ 121 22.24 +/- 1.21 0.000% * 0.2347% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 25.02 +/- 1.21 0.000% * 0.1532% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 27.71 +/- 1.06 0.000% * 0.0527% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 304.4: * T HA LYS+ 121 - HD3 LYS+ 121 4.20 +/- 0.49 93.942% * 98.2334% (1.00 6.64 304.46) = 99.985% kept QB SER 117 - HD3 LYS+ 121 7.92 +/- 1.29 4.129% * 0.2472% (0.84 0.02 0.02) = 0.011% HA ALA 120 - HD3 LYS+ 121 8.31 +/- 0.56 1.649% * 0.2262% (0.76 0.02 2.52) = 0.004% HA PHE 60 - HD3 LYS+ 121 12.38 +/- 0.82 0.189% * 0.0823% (0.28 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 16.43 +/- 1.12 0.037% * 0.2933% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 121 16.45 +/- 1.03 0.032% * 0.1010% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 19.24 +/- 1.53 0.013% * 0.1217% (0.41 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 22.70 +/- 1.04 0.005% * 0.1217% (0.41 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 25.97 +/- 0.93 0.002% * 0.2800% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 27.04 +/- 0.92 0.002% * 0.2933% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 7.68, residual support = 304.5: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.64 +/- 0.26 99.646% * 99.2766% (0.84 7.68 304.46) = 100.000% kept HG13 ILE 119 - HB3 LYS+ 121 7.20 +/- 0.22 0.276% * 0.0798% (0.26 0.02 2.18) = 0.000% QG2 VAL 107 - HB3 LYS+ 121 9.01 +/- 0.34 0.069% * 0.2387% (0.77 0.02 0.02) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 13.42 +/- 0.45 0.007% * 0.1259% (0.41 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.94 +/- 0.42 0.001% * 0.2071% (0.67 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 20.91 +/- 0.53 0.001% * 0.0719% (0.23 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.0, residual support = 304.5: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.68 +/- 0.31 99.804% * 99.5291% (0.84 7.01 304.46) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.05 +/- 0.16 0.169% * 0.1383% (0.41 0.02 2.33) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.53 +/- 0.42 0.020% * 0.1724% (0.51 0.02 0.02) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.08 +/- 0.84 0.006% * 0.0969% (0.28 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 21.12 +/- 0.97 0.001% * 0.0633% (0.19 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.9, residual support = 304.5: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.965% * 98.8355% (0.84 8.90 304.46) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.67 +/- 0.28 0.034% * 0.0685% (0.26 0.02 2.33) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 15.46 +/- 0.64 0.000% * 0.2216% (0.83 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 14.26 +/- 1.27 0.000% * 0.1168% (0.44 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 18.03 +/- 0.96 0.000% * 0.1992% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.08 +/- 0.23 0.000% * 0.0685% (0.26 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.76 +/- 0.86 0.000% * 0.0617% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 18.25 +/- 0.51 0.000% * 0.1347% (0.51 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.66 +/- 0.45 0.000% * 0.0757% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 23.88 +/- 0.50 0.000% * 0.2177% (0.82 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 6.91, residual support = 283.3: * QE LYS+ 121 - HB3 LYS+ 121 3.86 +/- 0.35 87.489% * 61.1251% (0.84 7.05 304.46) = 91.710% kept HB3 HIS 122 - HB3 LYS+ 121 5.59 +/- 0.47 12.507% * 38.6512% (0.70 5.34 49.15) = 8.290% kept T HG2 GLN 30 - HB3 LYS+ 121 22.91 +/- 0.66 0.002% * 0.1192% (0.57 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 26.23 +/- 0.81 0.001% * 0.0778% (0.37 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.25 +/- 0.63 0.001% * 0.0268% (0.13 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.17, residual support = 304.4: * O T HA LYS+ 121 - HB3 LYS+ 121 2.78 +/- 0.09 97.920% * 98.5603% (0.84 8.17 304.46) = 99.996% kept HA ALA 120 - HB3 LYS+ 121 5.74 +/- 0.29 1.293% * 0.1843% (0.64 0.02 2.52) = 0.002% QB SER 117 - HB3 LYS+ 121 6.43 +/- 0.71 0.751% * 0.2015% (0.70 0.02 0.02) = 0.002% HA PHE 60 - HB3 LYS+ 121 10.97 +/- 0.45 0.028% * 0.0671% (0.23 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.15 +/- 0.45 0.003% * 0.2391% (0.83 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.23 +/- 0.59 0.004% * 0.0823% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 18.72 +/- 0.68 0.001% * 0.0992% (0.34 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.27 +/- 0.43 0.000% * 0.2282% (0.79 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 25.49 +/- 0.34 0.000% * 0.2391% (0.83 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 23.28 +/- 0.48 0.000% * 0.0992% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 8.79, residual support = 304.5: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 86.852% * 59.6780% (0.84 8.90 304.46) = 90.876% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.57 +/- 0.46 13.143% * 39.5972% (0.65 7.63 304.46) = 9.124% kept T QD LYS+ 66 - HB2 LYS+ 121 10.04 +/- 0.70 0.003% * 0.1549% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 10.38 +/- 0.72 0.002% * 0.1341% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 13.59 +/- 0.63 0.000% * 0.1166% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.76 +/- 0.96 0.000% * 0.0909% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.71 +/- 0.64 0.000% * 0.1103% (0.69 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.56 +/- 0.74 0.000% * 0.0781% (0.49 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.83 +/- 0.85 0.000% * 0.0400% (0.25 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.784, support = 7.76, residual support = 294.4: * O T HB3 LYS+ 121 - HA LYS+ 121 2.78 +/- 0.09 37.250% * 58.3795% (0.84 8.17 304.46) = 83.873% kept T HD2 LYS+ 121 - HA LYS+ 121 3.99 +/- 0.60 8.485% * 39.1868% (0.65 7.08 304.46) = 12.824% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.72 +/- 0.74 53.417% * 1.6030% (0.04 5.27 159.82) = 3.303% T QD LYS+ 66 - HA LYS+ 65 5.61 +/- 0.57 0.813% * 0.0104% (0.06 0.02 26.66) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.40 +/- 0.54 0.016% * 0.1651% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 12.06 +/- 0.53 0.006% * 0.1429% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.39 +/- 0.37 0.001% * 0.1242% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.15 +/- 1.01 0.001% * 0.0968% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 21.31 +/- 0.55 0.000% * 0.1175% (0.69 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 14.38 +/- 0.79 0.002% * 0.0074% (0.04 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.23 +/- 0.59 0.002% * 0.0090% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.67 +/- 0.49 0.000% * 0.0833% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.83 +/- 0.47 0.004% * 0.0027% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.41 +/- 0.60 0.000% * 0.0426% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.18 +/- 1.36 0.001% * 0.0069% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.72 +/- 0.32 0.001% * 0.0052% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.68 +/- 0.61 0.001% * 0.0090% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 21.52 +/- 0.44 0.000% * 0.0078% (0.05 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.0679, support = 4.98, residual support = 167.9: O T HG3 LYS+ 65 - HA LYS+ 65 2.89 +/- 0.54 82.264% * 29.5457% (0.01 5.27 159.82) = 94.368% kept * T HD3 LYS+ 121 - HA LYS+ 121 4.20 +/- 0.49 16.036% * 9.0189% (1.00 0.02 304.46) = 5.615% kept QB ALA 61 - HA LYS+ 65 6.28 +/- 0.23 1.017% * 0.1747% (0.02 0.02 0.02) = 0.007% HB3 LEU 67 - HA LYS+ 65 7.03 +/- 0.45 0.518% * 0.1120% (0.01 0.02 0.02) = 0.002% QB LEU 98 - HA LYS+ 121 14.60 +/- 0.48 0.007% * 7.8232% (0.87 0.02 0.02) = 0.002% HB3 LEU 67 - HA LYS+ 121 11.52 +/- 0.63 0.027% * 1.7848% (0.20 0.02 0.02) = 0.002% HB VAL 42 - HA LYS+ 121 13.31 +/- 0.64 0.012% * 1.7848% (0.20 0.02 0.02) = 0.001% QB ALA 110 - HA LYS+ 121 15.86 +/- 0.34 0.004% * 4.7450% (0.53 0.02 0.02) = 0.001% QB ALA 61 - HA LYS+ 121 14.75 +/- 0.28 0.006% * 2.7837% (0.31 0.02 0.02) = 0.001% HG12 ILE 19 - HA LYS+ 65 12.17 +/- 0.62 0.020% * 0.3433% (0.04 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.48 +/- 0.45 0.046% * 0.1120% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 14.25 +/- 0.52 0.008% * 0.5648% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.30 +/- 0.79 0.002% * 1.7848% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.74 +/- 0.50 0.000% * 8.9989% (1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.38 +/- 1.05 0.008% * 0.3433% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.67 +/- 1.17 0.000% * 5.4702% (0.61 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 16.45 +/- 1.03 0.004% * 0.5661% (0.06 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.99 +/- 1.49 0.000% * 5.4702% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.88 +/- 0.88 0.000% * 8.7038% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.86 +/- 0.26 0.003% * 0.4910% (0.05 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.24 +/- 0.52 0.001% * 1.3916% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.38 +/- 1.19 0.000% * 2.2489% (0.25 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.61 +/- 0.29 0.003% * 0.2978% (0.03 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 26.84 +/- 0.79 0.000% * 4.3900% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.39 +/- 0.49 0.007% * 0.0873% (0.01 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.61 +/- 0.94 0.002% * 0.1412% (0.02 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 23.27 +/- 0.74 0.000% * 0.5463% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 22.01 +/- 0.91 0.001% * 0.2755% (0.03 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 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 (0.80) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) 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): 16 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 228.8: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.802% * 98.6171% (1.00 6.12 228.81) = 100.000% kept QB GLU- 114 - HB3 LEU 115 5.27 +/- 0.36 0.156% * 0.0995% (0.31 0.02 17.35) = 0.000% HG3 PRO 58 - HB3 LEU 115 9.72 +/- 0.29 0.004% * 0.3216% (1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 40 7.03 +/- 1.01 0.034% * 0.0303% (0.09 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.22 +/- 0.90 0.001% * 0.2581% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.23 +/- 1.01 0.000% * 0.1696% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 13.39 +/- 0.28 0.001% * 0.0896% (0.28 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 11.74 +/- 1.35 0.002% * 0.0170% (0.05 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.80 +/- 1.48 0.001% * 0.0199% (0.06 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.86 +/- 0.99 0.001% * 0.0142% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 18.64 +/- 0.77 0.000% * 0.1445% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 18.13 +/- 0.72 0.000% * 0.1210% (0.38 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 16.91 +/- 0.48 0.000% * 0.0378% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 14.84 +/- 0.40 0.000% * 0.0117% (0.04 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.99 +/- 0.79 0.000% * 0.0377% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 26.54 +/- 0.60 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.97, residual support = 233.7: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 97.6950% (1.00 6.97 233.69) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 10.85 +/- 0.47 0.002% * 0.1364% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.89 +/- 0.35 0.000% * 0.2747% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 17.45 +/- 0.37 0.000% * 0.2651% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 18.47 +/- 0.81 0.000% * 0.2651% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 13.87 +/- 0.56 0.000% * 0.0432% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.29 +/- 0.28 0.000% * 0.1257% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 16.83 +/- 0.39 0.000% * 0.0699% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.62 +/- 0.44 0.000% * 0.2747% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.47 +/- 0.92 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 19.92 +/- 0.23 0.000% * 0.0779% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 25.56 +/- 1.53 0.000% * 0.2778% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 29.93 +/- 0.45 0.000% * 0.2514% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 29.44 +/- 0.97 0.000% * 0.1475% (0.53 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 4.32, residual support = 233.7: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 87.305% * 49.8734% (0.95 4.16 233.69) = 87.388% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.54 +/- 0.41 12.686% * 49.5336% (0.72 5.41 233.69) = 12.612% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.86 +/- 0.63 0.007% * 0.0899% (0.36 0.02 25.17) = 0.000% QG2 THR 94 - HD3 LYS+ 112 11.36 +/- 0.77 0.001% * 0.1918% (0.76 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 18.88 +/- 1.04 0.000% * 0.0739% (0.29 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 22.88 +/- 1.18 0.000% * 0.2374% (0.94 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 312.7: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 98.057% * 98.0561% (1.00 6.48 312.72) = 99.997% kept QB GLU- 114 - HB3 LYS+ 111 3.75 +/- 0.60 1.942% * 0.1714% (0.57 0.02 5.14) = 0.003% HB ILE 119 - HB3 LYS+ 111 11.31 +/- 0.26 0.001% * 0.0674% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 23.35 +/- 0.70 0.000% * 0.3001% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.01 +/- 0.89 0.000% * 0.3001% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.17 +/- 0.72 0.000% * 0.1474% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.82 +/- 0.45 0.000% * 0.2626% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.14 +/- 0.84 0.000% * 0.1474% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 24.62 +/- 0.55 0.000% * 0.1245% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.46 +/- 0.75 0.000% * 0.2715% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.72 +/- 0.68 0.000% * 0.0674% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.55 +/- 0.77 0.000% * 0.0842% (0.28 0.02 0.02) = 0.000% Distance limit 2.75 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): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) 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): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 53.5: * O T QG1 VAL 107 - HA VAL 107 2.30 +/- 0.13 99.978% * 98.7524% (1.00 3.63 53.49) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.35 +/- 0.65 0.009% * 0.3948% (0.73 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 11.48 +/- 0.44 0.007% * 0.0839% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 11.95 +/- 0.43 0.006% * 0.0839% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 18.81 +/- 1.16 0.000% * 0.4542% (0.84 0.02 0.02) = 0.000% T QG2 VAL 24 - HA VAL 107 17.96 +/- 0.56 0.000% * 0.1356% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.09 +/- 0.38 0.000% * 0.0952% (0.18 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 53.5: * O T QG2 VAL 107 - HA VAL 107 2.54 +/- 0.14 99.927% * 98.5100% (1.00 3.31 53.49) = 100.000% kept HG13 ILE 103 - HA VAL 107 9.37 +/- 0.29 0.043% * 0.4319% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 11.34 +/- 0.66 0.016% * 0.5491% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 11.48 +/- 0.44 0.013% * 0.0918% (0.15 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.99 +/- 0.29 0.001% * 0.3367% (0.57 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.09 +/- 0.38 0.001% * 0.0805% (0.14 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 3.14, residual support = 37.9: * O T HB3 ASP- 105 - HA ASP- 105 3.00 +/- 0.09 89.403% * 43.7068% (1.00 3.00 40.01) = 89.052% kept QB LYS+ 106 - HA ASP- 105 4.48 +/- 0.31 8.875% * 54.0902% (0.87 4.28 20.74) = 10.940% kept HB ILE 103 - HA ASP- 105 6.23 +/- 0.24 1.169% * 0.2888% (0.99 0.02 6.04) = 0.008% HG12 ILE 103 - HA ASP- 105 7.13 +/- 0.36 0.532% * 0.0450% (0.15 0.02 6.04) = 0.001% HG LEU 123 - HA ASP- 105 15.11 +/- 0.45 0.006% * 0.0994% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.20 +/- 0.35 0.002% * 0.2856% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 16.28 +/- 0.32 0.004% * 0.1306% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 18.88 +/- 0.88 0.002% * 0.2756% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 19.32 +/- 0.93 0.001% * 0.2856% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 16.83 +/- 0.64 0.003% * 0.0899% (0.31 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 20.55 +/- 0.29 0.001% * 0.2613% (0.90 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 17.63 +/- 0.44 0.002% * 0.0510% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 20.35 +/- 0.42 0.001% * 0.0994% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 25.06 +/- 0.69 0.000% * 0.2907% (1.00 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.11, residual support = 40.0: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.976% * 97.1955% (0.95 3.11 40.01) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 7.47 +/- 0.40 0.017% * 0.4002% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 9.46 +/- 0.16 0.004% * 0.1155% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.95 +/- 0.42 0.000% * 0.6467% (0.98 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 11.00 +/- 0.40 0.002% * 0.1469% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.10 +/- 0.62 0.000% * 0.4002% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 19.82 +/- 0.51 0.000% * 0.6583% (1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 17.11 +/- 0.34 0.000% * 0.1155% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 21.17 +/- 0.32 0.000% * 0.3211% (0.49 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.822, support = 4.95, residual support = 139.1: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.997% * 64.4154% (1.00 4.80 131.03) = 65.365% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.997% * 34.1319% (0.49 5.24 154.39) = 34.635% kept HG2 LYS+ 106 - HG3 LYS+ 102 10.12 +/- 1.81 0.004% * 0.0489% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 106 11.78 +/- 0.64 0.001% * 0.0414% (0.15 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 17.88 +/- 1.08 0.000% * 0.2659% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.30 +/- 1.11 0.000% * 0.2050% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 13.74 +/- 1.14 0.000% * 0.0197% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.56 +/- 0.97 0.000% * 0.1704% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.46 +/- 0.89 0.000% * 0.0860% (0.32 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 20.77 +/- 1.06 0.000% * 0.1689% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 17.10 +/- 1.03 0.000% * 0.0470% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.46 +/- 1.72 0.000% * 0.0373% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 22.80 +/- 0.93 0.000% * 0.1126% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 18.59 +/- 0.59 0.000% * 0.0298% (0.11 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.89 +/- 0.82 0.000% * 0.1116% (0.42 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 22.31 +/- 0.83 0.000% * 0.0484% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 21.35 +/- 0.65 0.000% * 0.0174% (0.06 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.08 +/- 1.59 0.000% * 0.0075% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.68 +/- 0.65 0.000% * 0.0263% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.27 +/- 1.12 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.3, residual support = 138.2: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.949% * 96.7468% (0.80 4.30 138.23) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.79 +/- 0.38 0.032% * 0.4076% (0.73 0.02 22.53) = 0.000% HB VAL 41 - HG13 ILE 103 8.24 +/- 1.63 0.018% * 0.5182% (0.92 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.22 +/- 0.73 0.001% * 0.3178% (0.57 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 16.69 +/- 0.52 0.000% * 0.5601% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.66 +/- 0.41 0.000% * 0.5182% (0.92 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 19.06 +/- 0.47 0.000% * 0.3405% (0.61 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 20.48 +/- 0.52 0.000% * 0.2954% (0.53 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.58 +/- 0.39 0.000% * 0.2954% (0.53 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.53, residual support = 175.5: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.978% * 98.1286% (0.80 5.53 175.45) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.30 +/- 0.37 0.020% * 0.2333% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 13.84 +/- 1.19 0.000% * 0.1988% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.39 +/- 0.85 0.000% * 0.3977% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 17.66 +/- 0.94 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.05 +/- 1.34 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 16.09 +/- 0.85 0.000% * 0.1106% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.83 +/- 0.68 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 20.01 +/- 0.33 0.000% * 0.3046% (0.69 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 20.80 +/- 1.14 0.000% * 0.1664% (0.38 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 215.0: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.998% * 98.7447% (1.00 5.15 214.97) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 11.44 +/- 0.82 0.001% * 0.1721% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 14.58 +/- 0.59 0.000% * 0.3804% (0.99 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 16.96 +/- 1.25 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 16.43 +/- 0.90 0.000% * 0.1441% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 17.44 +/- 0.57 0.000% * 0.1578% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 17.44 +/- 0.49 0.000% * 0.0957% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 19.81 +/- 0.63 0.000% * 0.1185% (0.31 0.02 0.02) = 0.000% Distance limit 3.16 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): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 16.31 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 16.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 22.7: * O T HA ALA 57 - QB ALA 57 2.12 +/- 0.00 99.939% * 97.3811% (1.00 2.81 22.74) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.63 +/- 0.12 0.022% * 0.6014% (0.87 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 8.11 +/- 0.22 0.032% * 0.1214% (0.18 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 11.70 +/- 0.26 0.004% * 0.1544% (0.22 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.11 +/- 0.31 0.001% * 0.4763% (0.69 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.65 +/- 0.09 0.001% * 0.2602% (0.38 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.45 +/- 0.33 0.000% * 0.5299% (0.76 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.76 +/- 0.19 0.000% * 0.2140% (0.31 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 17.22 +/- 0.47 0.000% * 0.1544% (0.22 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 25.05 +/- 1.61 0.000% * 0.1070% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 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 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.55: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.997% * 96.3542% (1.00 2.81 9.55) = 100.000% kept HA ALA 57 - HA2 GLY 51 11.15 +/- 0.12 0.002% * 0.5951% (0.87 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 12.48 +/- 0.17 0.001% * 0.3339% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.48 +/- 0.55 0.000% * 0.6490% (0.95 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.42 +/- 0.18 0.000% * 0.2820% (0.41 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.46 +/- 0.53 0.000% * 0.3339% (0.49 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.99 +/- 0.23 0.000% * 0.4161% (0.61 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.42 +/- 0.28 0.000% * 0.6725% (0.98 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 23.62 +/- 0.23 0.000% * 0.1059% (0.15 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 38.16 +/- 2.46 0.000% * 0.2575% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 63.4: * O T QG2 VAL 24 - QG1 VAL 24 2.06 +/- 0.04 99.999% * 98.6702% (1.00 2.70 63.42) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 15.87 +/- 0.95 0.001% * 0.1821% (0.25 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 20.41 +/- 1.17 0.000% * 0.7048% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 24.42 +/- 1.15 0.000% * 0.4429% (0.61 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 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.4, residual support = 160.7: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.988% * 99.1411% (1.00 6.40 160.66) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.44 +/- 0.76 0.011% * 0.2858% (0.92 0.02 6.62) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 13.51 +/- 1.04 0.001% * 0.0427% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 20.00 +/- 1.33 0.000% * 0.2127% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 20.76 +/- 1.18 0.000% * 0.1056% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 16.04 +/- 0.44 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 17.66 +/- 0.83 0.000% * 0.0166% (0.05 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.15 +/- 0.83 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 17.84 +/- 0.39 0.000% * 0.0082% (0.03 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.33 +/- 0.59 0.000% * 0.0622% (0.20 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 22.53 +/- 0.97 0.000% * 0.0223% (0.07 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 28.77 +/- 1.02 0.000% * 0.0574% (0.19 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.67, residual support = 154.4: * O QE LYS+ 33 - HG2 LYS+ 33 2.89 +/- 0.23 95.287% * 96.1749% (1.00 4.67 154.39) = 99.994% kept HB2 ASP- 78 - QG LYS+ 81 5.20 +/- 0.40 3.095% * 0.1277% (0.31 0.02 0.61) = 0.004% HB2 ASP- 76 - QG LYS+ 81 6.19 +/- 0.44 1.111% * 0.0439% (0.11 0.02 0.02) = 0.001% HB2 ASN 35 - HG2 LYS+ 33 7.79 +/- 0.76 0.296% * 0.1406% (0.34 0.02 0.72) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.37 +/- 0.60 0.058% * 0.4041% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.28 +/- 0.23 0.097% * 0.1356% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.10 +/- 1.09 0.014% * 0.1718% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 13.92 +/- 0.42 0.008% * 0.1935% (0.47 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 12.36 +/- 1.56 0.019% * 0.0636% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.92 +/- 0.87 0.002% * 0.3697% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 17.94 +/- 0.59 0.002% * 0.2832% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.74 +/- 0.86 0.001% * 0.2500% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 19.27 +/- 1.13 0.001% * 0.1974% (0.48 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 20.26 +/- 1.38 0.001% * 0.2451% (0.59 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.83 +/- 1.11 0.002% * 0.0853% (0.21 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 18.88 +/- 0.63 0.001% * 0.0918% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 21.98 +/- 0.98 0.001% * 0.2242% (0.54 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 22.77 +/- 0.53 0.000% * 0.2667% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 22.07 +/- 1.39 0.001% * 0.1618% (0.39 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 22.32 +/- 0.69 0.000% * 0.1770% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.80 +/- 1.47 0.001% * 0.0557% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.66 +/- 0.91 0.001% * 0.0673% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.82 +/- 0.89 0.001% * 0.0386% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.71 +/- 0.54 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.55, 1.55, 25.23 ppm): 3 diagonal assignments: * HG2 LYS+ 33 - HG2 LYS+ 33 (1.00) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.40) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 154.4: * O T HG2 LYS+ 33 - QB LYS+ 33 2.24 +/- 0.02 99.996% * 98.8286% (1.00 5.67 154.39) = 100.000% kept HG LEU 104 - QB LYS+ 33 13.37 +/- 0.77 0.002% * 0.1307% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 16.28 +/- 0.40 0.001% * 0.1833% (0.53 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 17.84 +/- 0.51 0.000% * 0.2910% (0.84 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.60 +/- 0.94 0.000% * 0.2662% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 20.44 +/- 0.82 0.000% * 0.1307% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.89 +/- 0.59 0.000% * 0.1696% (0.49 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 4.58, residual support = 209.1: * QE LYS+ 38 - HA LYS+ 38 4.64 +/- 0.06 60.057% * 98.9476% (1.00 4.58 209.31) = 99.883% kept QE LYS+ 99 - HA LYS+ 38 5.93 +/- 0.66 16.005% * 0.3874% (0.90 0.02 0.02) = 0.104% QE LYS+ 38 - HA GLU- 100 6.42 +/- 1.33 14.133% * 0.0261% (0.06 0.02 0.02) = 0.006% QE LYS+ 102 - HA LYS+ 38 11.07 +/- 1.43 0.429% * 0.3988% (0.92 0.02 0.02) = 0.003% QE LYS+ 99 - HA GLU- 100 6.80 +/- 0.50 6.253% * 0.0234% (0.05 0.02 39.56) = 0.002% QE LYS+ 102 - HA GLU- 100 8.24 +/- 0.92 2.714% * 0.0241% (0.06 0.02 0.02) = 0.001% HB2 PHE 97 - HA LYS+ 38 13.16 +/- 0.41 0.116% * 0.0855% (0.20 0.02 0.02) = 0.000% T HB3 TRP 27 - HA LYS+ 38 16.29 +/- 0.42 0.032% * 0.0962% (0.22 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.99 +/- 0.28 0.212% * 0.0052% (0.01 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 15.28 +/- 0.61 0.050% * 0.0058% (0.01 0.02 0.02) = 0.000% Distance limit 5.17 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 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.872, support = 4.86, residual support = 156.7: O T QE LYS+ 33 - HG3 LYS+ 33 2.46 +/- 0.52 57.778% * 47.5255% (0.77 5.30 154.39) = 56.861% kept * O T QE LYS+ 65 - HG3 LYS+ 65 2.67 +/- 0.58 42.113% * 49.4688% (1.00 4.28 159.82) = 43.139% kept HB2 ASN 35 - HG3 LYS+ 33 7.09 +/- 0.51 0.084% * 0.1212% (0.52 0.02 0.72) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.74 +/- 1.51 0.010% * 0.1929% (0.83 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.29 +/- 1.84 0.008% * 0.1142% (0.49 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.52 +/- 0.90 0.002% * 0.0897% (0.39 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.83 +/- 1.10 0.001% * 0.1738% (0.75 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.16 +/- 1.78 0.001% * 0.2075% (0.90 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.81 +/- 1.35 0.001% * 0.1689% (0.73 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.89 +/- 1.30 0.000% * 0.1817% (0.79 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.48 +/- 1.04 0.000% * 0.1845% (0.80 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.79 +/- 0.87 0.000% * 0.1998% (0.86 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.15 +/- 0.92 0.000% * 0.0589% (0.25 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.94 +/- 0.69 0.000% * 0.0871% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.99 +/- 1.15 0.000% * 0.0937% (0.41 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 21.13 +/- 0.82 0.000% * 0.0971% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 25.21 +/- 0.81 0.000% * 0.2233% (0.97 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.96 +/- 1.21 0.000% * 0.1883% (0.81 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 24.07 +/- 0.84 0.000% * 0.1404% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 26.95 +/- 0.93 0.000% * 0.2136% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 24.05 +/- 1.24 0.000% * 0.0869% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.98 +/- 1.09 0.000% * 0.0750% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.28 +/- 1.07 0.000% * 0.0365% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.00 +/- 0.95 0.000% * 0.0707% (0.31 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 89.2: * O T HB2 GLU- 29 - HG3 GLU- 29 2.43 +/- 0.04 99.986% * 97.9228% (1.00 4.62 89.23) = 100.000% kept QG GLU- 14 - HG3 GLU- 29 13.62 +/- 2.06 0.006% * 0.1308% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 13.74 +/- 1.43 0.004% * 0.0839% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 16.13 +/- 0.94 0.001% * 0.1591% (0.38 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.65 +/- 0.77 0.001% * 0.1901% (0.45 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 17.84 +/- 1.03 0.001% * 0.1591% (0.38 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 18.99 +/- 1.98 0.001% * 0.1901% (0.45 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 17.85 +/- 0.77 0.001% * 0.1179% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.29 +/- 0.78 0.000% * 0.2912% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 26.99 +/- 1.59 0.000% * 0.4155% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 27.96 +/- 0.87 0.000% * 0.3395% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 89.2: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 98.5236% (1.00 4.45 89.23) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 15.79 +/- 0.58 0.000% * 0.4269% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 18.89 +/- 0.52 0.000% * 0.2862% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 18.14 +/- 0.95 0.000% * 0.0985% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 26.59 +/- 1.04 0.000% * 0.2683% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.01 +/- 1.06 0.000% * 0.2862% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.79 +/- 0.90 0.000% * 0.1103% (0.25 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HB3 GLN 17 2.43 +/- 0.09 99.979% * 97.6147% (0.76 4.31 83.77) = 100.000% kept T HB VAL 70 - HB3 GLN 17 10.25 +/- 0.47 0.019% * 0.4947% (0.84 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.53 +/- 0.49 0.001% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 17.30 +/- 1.08 0.001% * 0.3353% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 19.79 +/- 1.09 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 20.48 +/- 1.24 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 20.49 +/- 0.47 0.000% * 0.2020% (0.34 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.8: * O T HA GLN 17 - HB3 GLN 17 2.74 +/- 0.29 94.753% * 97.7367% (1.00 4.00 83.77) = 99.984% kept HA GLU- 15 - HB3 GLN 17 4.99 +/- 0.57 5.073% * 0.2767% (0.57 0.02 0.79) = 0.015% HA SER 13 - HB3 GLN 17 9.81 +/- 1.20 0.150% * 0.2767% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.84 +/- 0.64 0.010% * 0.2571% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 13.97 +/- 0.45 0.007% * 0.2964% (0.61 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 17.47 +/- 1.14 0.002% * 0.4887% (1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.73 +/- 0.30 0.002% * 0.4844% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 15.77 +/- 0.60 0.003% * 0.1834% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.8: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.916% * 96.8891% (1.00 4.00 83.77) = 100.000% kept T QB GLU- 15 - HB3 GLN 17 6.22 +/- 0.34 0.053% * 0.4844% (1.00 0.02 0.79) = 0.000% HB ILE 19 - HB3 GLN 17 7.78 +/- 0.76 0.016% * 0.2743% (0.57 0.02 0.02) = 0.000% T HB3 PRO 68 - HB3 GLN 17 8.53 +/- 1.29 0.010% * 0.3879% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 10.61 +/- 1.06 0.002% * 0.2358% (0.49 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.12 +/- 1.44 0.001% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.32 +/- 0.96 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.32 +/- 1.01 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.14 +/- 0.67 0.000% * 0.3134% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 25.23 +/- 0.53 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 19.53 +/- 0.57 0.000% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 21.99 +/- 1.32 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.858, support = 3.19, residual support = 45.8: * O T HB3 GLU- 14 - HA GLU- 14 2.85 +/- 0.20 63.032% * 65.4443% (1.00 2.96 45.81) = 77.452% kept O T HG3 MET 11 - HA MET 11 3.24 +/- 0.65 36.538% * 32.8623% (0.37 4.00 45.71) = 22.545% kept T HG3 MET 11 - HA GLU- 14 10.31 +/- 1.76 0.372% * 0.4187% (0.95 0.02 0.02) = 0.003% T HB3 GLU- 14 - HA MET 11 10.46 +/- 1.62 0.055% * 0.1737% (0.39 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 16.29 +/- 1.22 0.002% * 0.2154% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.63 +/- 0.71 0.000% * 0.3839% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.54 +/- 0.33 0.000% * 0.1231% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.93 +/- 2.18 0.000% * 0.0845% (0.19 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 30.54 +/- 1.61 0.000% * 0.1507% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 29.89 +/- 0.98 0.000% * 0.0683% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.45 +/- 1.86 0.000% * 0.0483% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 38.58 +/- 2.24 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 61.8: * O T HB2 MET 92 - HA MET 92 2.92 +/- 0.07 99.443% * 97.6040% (1.00 3.87 61.75) = 99.999% kept HB ILE 56 - HA MET 92 7.92 +/- 0.59 0.276% * 0.3468% (0.69 0.02 0.02) = 0.001% HB3 GLN 90 - HA MET 92 8.23 +/- 0.59 0.223% * 0.0999% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 11.63 +/- 1.27 0.041% * 0.1259% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 13.06 +/- 0.40 0.013% * 0.1404% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.39 +/- 0.43 0.003% * 0.4776% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.68 +/- 0.92 0.001% * 0.4873% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 30.04 +/- 0.65 0.000% * 0.4218% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.48 +/- 0.74 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 28.46 +/- 1.28 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 37.14 +/- 2.91 0.000% * 0.1404% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.987, support = 4.23, residual support = 58.3: * O T HB3 MET 92 - HA MET 92 2.86 +/- 0.12 93.417% * 52.3846% (1.00 4.20 61.75) = 94.297% kept HG3 PRO 93 - HA MET 92 4.62 +/- 0.56 6.395% * 46.2747% (0.76 4.85 1.77) = 5.703% kept QG1 ILE 56 - HA MET 92 8.38 +/- 0.44 0.156% * 0.0494% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.27 +/- 1.12 0.021% * 0.2448% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 14.61 +/- 1.08 0.006% * 0.2086% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 15.70 +/- 0.69 0.004% * 0.2410% (0.97 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 23.03 +/- 0.64 0.000% * 0.2000% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.20 +/- 1.55 0.000% * 0.1414% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 25.21 +/- 0.50 0.000% * 0.2000% (0.80 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.06 +/- 0.70 0.000% * 0.0556% (0.22 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 2.48, residual support = 61.7: * O T HG2 MET 92 - HA MET 92 2.61 +/- 0.35 82.212% * 96.5627% (1.00 2.49 61.75) = 99.887% kept HG2 PRO 52 - HA MET 92 3.70 +/- 0.88 17.764% * 0.5023% (0.65 0.02 0.02) = 0.112% QG GLU- 114 - HA MET 92 11.42 +/- 0.63 0.014% * 0.7696% (0.99 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 12.72 +/- 1.14 0.010% * 0.7494% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.22 +/- 1.25 0.000% * 0.3481% (0.45 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.60 +/- 1.01 0.000% * 0.7765% (1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 33.11 +/- 2.42 0.000% * 0.2914% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.8: * O T HG3 MET 92 - HA MET 92 2.56 +/- 0.47 99.664% * 97.6880% (1.00 3.97 61.75) = 99.999% kept QG GLN 90 - HA MET 92 7.83 +/- 0.55 0.256% * 0.1679% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 10.78 +/- 0.82 0.047% * 0.2787% (0.57 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.61 +/- 0.51 0.025% * 0.0974% (0.20 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.44 +/- 0.34 0.002% * 0.3942% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.93 +/- 0.37 0.002% * 0.3382% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.26 +/- 0.51 0.002% * 0.1369% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 23.65 +/- 1.13 0.000% * 0.4826% (0.98 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 27.75 +/- 0.93 0.000% * 0.2397% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 24.95 +/- 1.12 0.000% * 0.1096% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 23.48 +/- 1.03 0.000% * 0.0666% (0.14 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.871, support = 0.0189, residual support = 0.0189: HB VAL 108 - QB LYS+ 106 6.32 +/- 0.30 88.952% * 12.6890% (0.92 0.02 0.02) = 94.323% kept HB2 LYS+ 111 - QB LYS+ 106 9.89 +/- 0.55 6.512% * 3.0603% (0.22 0.02 0.02) = 1.665% HB ILE 119 - QB LYS+ 106 13.11 +/- 0.19 1.144% * 13.7458% (1.00 0.02 0.02) = 1.314% HB2 PRO 93 - QB LYS+ 106 12.34 +/- 0.41 1.706% * 7.7823% (0.57 0.02 0.02) = 1.110% HB3 GLU- 100 - QB LYS+ 106 14.67 +/- 0.67 0.644% * 13.6242% (0.99 0.02 0.02) = 0.733% T HB2 GLN 30 - QB LYS+ 106 15.91 +/- 0.61 0.381% * 13.7458% (1.00 0.02 0.02) = 0.438% HG3 GLN 30 - QB LYS+ 106 17.57 +/- 0.86 0.221% * 11.9235% (0.87 0.02 0.02) = 0.220% HB2 ARG+ 54 - QB LYS+ 106 19.76 +/- 0.26 0.098% * 11.9235% (0.87 0.02 0.02) = 0.098% HB3 PRO 68 - QB LYS+ 106 20.40 +/- 0.58 0.083% * 6.6908% (0.49 0.02 0.02) = 0.046% QB GLU- 15 - QB LYS+ 106 18.47 +/- 1.02 0.164% * 2.4073% (0.18 0.02 0.02) = 0.033% HB2 GLN 17 - QB LYS+ 106 20.01 +/- 0.66 0.094% * 2.4073% (0.18 0.02 0.02) = 0.019% Distance limit 3.73 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 26.3: O HN ASP- 76 - HA VAL 75 2.26 +/- 0.01 99.772% * 99.5163% (0.76 4.64 26.28) = 99.999% kept HN HIS 22 - HA VAL 75 6.36 +/- 0.44 0.227% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 16.66 +/- 0.20 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 82.9: O HN VAL 75 - HA VAL 75 2.94 +/- 0.00 99.453% * 99.5914% (0.90 5.14 82.90) = 99.998% kept HN ASP- 78 - HA VAL 75 7.00 +/- 0.09 0.547% * 0.4086% (0.95 0.02 0.14) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 17.7: HA PHE 45 - HB VAL 75 2.69 +/- 0.51 99.976% * 89.9031% (0.45 0.75 17.74) = 99.999% kept HA VAL 41 - HB VAL 75 11.55 +/- 0.40 0.023% * 5.1606% (0.97 0.02 0.02) = 0.001% HA HIS 122 - HB VAL 75 20.64 +/- 0.70 0.001% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.7: QD PHE 45 - HB VAL 75 3.19 +/- 0.20 99.995% * 98.4856% (0.87 2.00 17.74) = 100.000% kept HD2 HIS 122 - HB VAL 75 17.74 +/- 0.74 0.004% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 21.48 +/- 1.49 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.28, support = 0.02, residual support = 1.4: HZ2 TRP 27 - HB VAL 75 8.02 +/- 0.61 96.247% * 19.8169% (0.20 0.02 1.62) = 86.372% kept T HZ PHE 72 - HB VAL 75 14.00 +/- 0.67 3.753% * 80.1831% (0.80 0.02 0.02) = 13.628% kept Distance limit 4.45 A violated in 20 structures by 3.51 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.35, residual support = 82.9: O HN VAL 75 - HB VAL 75 2.70 +/- 0.39 99.490% * 99.7006% (0.99 4.35 82.90) = 99.998% kept HN ASP- 78 - HB VAL 75 7.40 +/- 0.34 0.510% * 0.2994% (0.65 0.02 0.14) = 0.002% Distance limit 3.53 A violated in 1 structures by 0.01 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.7: T QE PHE 45 - QG1 VAL 75 2.18 +/- 0.24 99.965% * 96.5153% (0.34 2.31 17.74) = 99.999% kept QD PHE 72 - QG1 VAL 75 9.63 +/- 0.71 0.030% * 1.2884% (0.53 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 12.99 +/- 0.97 0.005% * 2.1962% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.7: QD PHE 45 - QG1 VAL 75 2.26 +/- 0.20 99.999% * 99.5615% (1.00 2.96 17.74) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 16.14 +/- 0.88 0.001% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.23 +/- 1.10 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 5.0, residual support = 78.5: HN VAL 75 - QG1 VAL 75 3.51 +/- 0.69 89.779% * 66.7475% (0.90 5.14 82.90) = 94.633% kept HN ASP- 78 - QG1 VAL 75 5.49 +/- 0.48 10.221% * 33.2525% (0.95 2.43 0.14) = 5.367% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 26.3: HN ASP- 76 - QG1 VAL 75 2.57 +/- 0.61 99.521% * 99.1034% (0.41 4.97 26.28) = 99.999% kept HN HIS 22 - QG1 VAL 75 6.96 +/- 0.42 0.440% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 12.38 +/- 0.63 0.038% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 2 structures by 0.05 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.5: HB2 CYS 21 - QG2 VAL 75 3.22 +/- 0.32 99.712% * 98.7151% (0.76 0.75 2.50) = 99.998% kept QE LYS+ 81 - QG2 VAL 75 8.91 +/- 0.60 0.278% * 0.6032% (0.18 0.02 0.02) = 0.002% QE LYS+ 111 - QG2 VAL 75 15.30 +/- 0.63 0.010% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.639, support = 0.75, residual support = 11.4: HZ PHE 45 - QG2 VAL 75 3.38 +/- 0.06 47.257% * 63.0260% (0.76 0.75 17.74) = 60.432% kept HZ3 TRP 27 - QG2 VAL 75 3.35 +/- 0.65 52.743% * 36.9740% (0.45 0.75 1.62) = 39.568% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 17.7: QE PHE 45 - QG2 VAL 75 3.37 +/- 0.10 99.290% * 98.7242% (0.97 2.00 17.74) = 99.993% kept QD PHE 72 - QG2 VAL 75 7.87 +/- 0.37 0.634% * 1.0207% (1.00 0.02 0.02) = 0.007% HZ PHE 72 - QG2 VAL 75 11.18 +/- 0.44 0.076% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 0.665, residual support = 1.62: HE3 TRP 27 - QG2 VAL 75 3.30 +/- 0.39 90.544% * 87.0709% (0.80 0.67 1.62) = 99.744% kept HN THR 23 - QG2 VAL 75 5.55 +/- 0.53 5.159% * 3.1460% (0.97 0.02 0.02) = 0.205% HD2 HIS 22 - QG2 VAL 75 6.49 +/- 1.28 3.765% * 0.6451% (0.20 0.02 0.02) = 0.031% QE PHE 95 - QG2 VAL 75 8.30 +/- 0.50 0.457% * 3.1953% (0.98 0.02 0.02) = 0.018% HD1 TRP 49 - QG2 VAL 75 12.00 +/- 0.13 0.045% * 1.0061% (0.31 0.02 0.02) = 0.001% HN LEU 67 - QG2 VAL 75 13.99 +/- 0.35 0.018% * 2.1088% (0.65 0.02 0.02) = 0.000% QD PHE 55 - QG2 VAL 75 14.92 +/- 0.33 0.013% * 2.8277% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.01 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.86, residual support = 82.9: HN VAL 75 - QG2 VAL 75 2.70 +/- 0.23 99.757% * 99.5680% (0.90 4.86 82.90) = 99.999% kept HN ASP- 78 - QG2 VAL 75 7.62 +/- 0.17 0.243% * 0.4320% (0.95 0.02 0.14) = 0.001% Distance limit 3.87 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 = 0.601, support = 0.0198, residual support = 0.0198: HN VAL 43 - QG2 VAL 75 5.80 +/- 0.37 99.089% * 48.3894% (0.61 0.02 0.02) = 99.029% kept HN VAL 108 - QG2 VAL 75 12.71 +/- 0.34 0.911% * 51.6106% (0.65 0.02 0.02) = 0.971% Distance limit 4.34 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.71, residual support = 36.2: O HN ASP- 76 - HB3 ASP- 76 3.04 +/- 0.31 99.998% * 97.1158% (0.15 3.71 36.18) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.35 +/- 0.26 0.002% * 2.8842% (0.84 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.69, residual support = 36.2: O HN ASP- 76 - HB2 ASP- 76 2.43 +/- 0.21 99.842% * 98.1858% (0.41 3.69 36.18) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.38 +/- 0.63 0.151% * 0.2563% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.62 +/- 0.23 0.001% * 0.9404% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 13.57 +/- 1.23 0.004% * 0.0382% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 18.08 +/- 0.65 0.001% * 0.1955% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.92 +/- 1.05 0.001% * 0.0794% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.87 +/- 0.50 0.000% * 0.1107% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 23.50 +/- 0.59 0.000% * 0.1403% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 23.44 +/- 0.53 0.000% * 0.0533% (0.04 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.382, support = 0.0196, residual support = 0.0196: HN LEU 80 - HA THR 77 6.73 +/- 0.48 94.974% * 19.6829% (0.38 0.02 0.02) = 92.133% kept HN CYS 53 - HA THR 77 11.66 +/- 0.20 3.775% * 31.8091% (0.61 0.02 0.02) = 5.918% kept HN THR 26 - HA THR 77 14.20 +/- 0.44 1.100% * 33.9265% (0.65 0.02 0.02) = 1.840% HN ALA 34 - HA THR 77 19.85 +/- 0.33 0.151% * 14.5815% (0.28 0.02 0.02) = 0.109% Distance limit 3.93 A violated in 20 structures by 2.76 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.77, residual support = 29.0: O HN ASP- 78 - HA THR 77 3.50 +/- 0.02 98.921% * 99.3621% (0.65 4.77 29.01) = 99.993% kept HN VAL 75 - HA THR 77 7.43 +/- 0.10 1.079% * 0.6379% (0.99 0.02 0.34) = 0.007% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2249 (9.29, 3.58, 65.17 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.01, residual support = 37.7: O HN THR 77 - HA THR 77 2.76 +/- 0.01 100.000% *100.0000% (0.53 4.01 37.65) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.68, residual support = 10.7: T QD PHE 45 - QG2 THR 77 2.77 +/- 0.25 100.000% *100.0000% (0.80 2.68 10.74) = 100.000% kept Distance limit 3.47 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 = 0.867, support = 3.72, residual support = 12.2: HN THR 46 - QG2 THR 77 2.87 +/- 0.16 83.335% * 98.2221% (0.87 3.72 12.26) = 99.915% kept HN MET 92 - QG2 THR 77 3.89 +/- 0.47 16.583% * 0.4183% (0.69 0.02 0.02) = 0.085% HN LYS+ 74 - QG2 THR 77 9.41 +/- 0.22 0.070% * 0.5970% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 12.76 +/- 0.26 0.011% * 0.3204% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 29.00 +/- 2.24 0.000% * 0.4422% (0.73 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.01, residual support = 37.7: HN THR 77 - QG2 THR 77 1.92 +/- 0.06 100.000% *100.0000% (0.87 4.01 37.65) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 8.25: HA ALA 20 - HB2 LYS+ 74 3.13 +/- 0.47 99.889% * 98.6222% (0.61 1.50 8.25) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 10.22 +/- 0.47 0.111% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 4.08 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 = 0.764, support = 2.96, residual support = 8.25: HA ALA 20 - HB3 LYS+ 74 2.24 +/- 0.23 99.993% * 99.2963% (0.76 2.96 8.25) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.23 +/- 0.36 0.007% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.18, residual support = 175.5: O HA LYS+ 74 - HB3 LYS+ 74 2.99 +/- 0.05 99.976% * 99.6662% (0.80 6.18 175.45) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.97 +/- 0.26 0.015% * 0.2442% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 14.13 +/- 0.74 0.009% * 0.0896% (0.22 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 127.7: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9739% (0.49 5.98 127.74) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.71 +/- 0.64 0.000% * 0.0261% (0.04 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.502, support = 1.48, residual support = 1.44: HB3 MET 92 - HB3 PRO 93 5.37 +/- 0.32 9.429% * 89.1906% (0.41 1.81 1.77) = 81.259% kept QG1 ILE 56 - HB3 PRO 93 3.64 +/- 0.13 90.039% * 2.1482% (0.90 0.02 0.02) = 18.690% kept HB ILE 89 - HB3 PRO 93 9.91 +/- 0.32 0.232% * 0.8990% (0.38 0.02 0.02) = 0.020% T HD2 LYS+ 111 - HB3 PRO 93 10.56 +/- 0.91 0.194% * 0.7393% (0.31 0.02 0.02) = 0.014% QD LYS+ 106 - HB3 PRO 93 12.89 +/- 0.94 0.054% * 1.8306% (0.76 0.02 0.02) = 0.010% T HB2 LEU 73 - HB3 PRO 93 13.12 +/- 0.64 0.045% * 1.3561% (0.57 0.02 0.02) = 0.006% QD LYS+ 99 - HB3 PRO 93 19.57 +/- 0.66 0.004% * 1.9180% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 20.08 +/- 0.72 0.003% * 1.9180% (0.80 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 127.7: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.812% * 98.1728% (0.80 5.98 127.74) = 99.999% kept HG3 PRO 52 - HB3 PRO 93 5.13 +/- 0.42 0.179% * 0.2816% (0.69 0.02 4.48) = 0.001% HG2 PRO 58 - HB3 PRO 93 9.82 +/- 0.23 0.003% * 0.2816% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HB3 PRO 93 10.06 +/- 0.49 0.003% * 0.1685% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 10.30 +/- 0.27 0.002% * 0.1996% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.65 +/- 0.33 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.92 +/- 0.75 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 25.24 +/- 1.14 0.000% * 0.3133% (0.76 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 32.91 +/- 2.55 0.000% * 0.3283% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.95 +/- 0.52 0.000% * 0.0718% (0.18 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.1, residual support = 127.7: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.10 127.74) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 7.09 +/- 0.35 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.44 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 0.0193, residual support = 1.19: QD1 ILE 19 - HG2 GLN 30 5.99 +/- 0.92 67.787% * 19.6388% (0.95 0.02 1.55) = 76.280% kept QG1 VAL 43 - HG2 GLN 30 8.09 +/- 0.93 14.474% * 14.2607% (0.69 0.02 0.02) = 11.827% kept QG1 VAL 41 - HG2 GLN 30 7.87 +/- 0.31 14.494% * 10.1053% (0.49 0.02 0.02) = 8.392% kept QG2 VAL 18 - HG2 GLN 30 10.80 +/- 0.31 2.148% * 18.6188% (0.90 0.02 0.02) = 2.292% QG2 THR 46 - HG2 GLN 30 12.95 +/- 0.62 0.768% * 20.0355% (0.97 0.02 0.02) = 0.881% QD2 LEU 104 - HG2 GLN 30 14.84 +/- 0.67 0.330% * 17.3408% (0.84 0.02 0.02) = 0.327% Distance limit 4.15 A violated in 19 structures by 1.43 A, eliminated. Peak unassigned. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.24: T QG2 THR 26 - HG2 GLN 30 2.83 +/- 0.39 99.919% * 80.7705% (0.61 0.75 5.24) = 99.999% kept HB2 LYS+ 74 - HG2 GLN 30 10.30 +/- 0.48 0.061% * 1.2113% (0.34 0.02 0.02) = 0.001% T HD3 LYS+ 74 - HG2 GLN 30 13.51 +/- 0.50 0.012% * 2.0105% (0.57 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 16.21 +/- 0.96 0.004% * 2.5787% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 18.67 +/- 1.04 0.002% * 2.4393% (0.69 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 20.10 +/- 0.68 0.001% * 3.5433% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 22.39 +/- 1.40 0.001% * 2.7139% (0.76 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.91 +/- 0.66 0.001% * 2.5787% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 24.98 +/- 0.73 0.000% * 2.1539% (0.61 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.73, residual support = 233.7: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.94 +/- 0.13 99.978% * 99.4185% (0.95 6.73 233.69) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 12.69 +/- 0.28 0.016% * 0.3014% (0.97 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.68 +/- 0.39 0.007% * 0.2801% (0.90 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.28, residual support = 233.7: O T HA LYS+ 112 - HB3 LYS+ 112 2.62 +/- 0.10 99.995% * 99.5431% (0.73 6.28 233.69) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 15.43 +/- 0.39 0.002% * 0.1958% (0.45 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 16.00 +/- 0.49 0.002% * 0.0972% (0.22 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 27.77 +/- 1.13 0.000% * 0.1639% (0.38 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2267 (8.49, 1.19, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.7, residual support = 233.7: O HN LYS+ 112 - HB3 LYS+ 112 3.47 +/- 0.02 99.983% * 99.1360% (0.97 5.70 233.69) = 100.000% kept HN THR 46 - HB3 LYS+ 112 17.52 +/- 0.36 0.006% * 0.1353% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.26 +/- 0.45 0.010% * 0.0803% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 21.35 +/- 0.40 0.002% * 0.2887% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 38.09 +/- 2.21 0.000% * 0.3597% (1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.71, residual support = 233.7: O HN LYS+ 112 - HB2 LYS+ 112 2.20 +/- 0.09 99.971% * 98.7186% (0.84 5.71 233.69) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.81 +/- 0.59 0.027% * 0.1078% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.33 +/- 0.28 0.000% * 0.2916% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.58 +/- 0.43 0.000% * 0.1191% (0.29 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.22 +/- 0.43 0.000% * 0.1413% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 24.11 +/- 1.92 0.000% * 0.2259% (0.55 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 21.56 +/- 0.35 0.000% * 0.1278% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 39.16 +/- 2.19 0.000% * 0.2679% (0.65 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.83, residual support = 6.01: HA PHE 72 - HB VAL 42 3.13 +/- 0.57 99.253% * 99.2344% (0.85 2.83 6.01) = 99.999% kept HA MET 96 - HB VAL 42 7.97 +/- 0.30 0.734% * 0.1591% (0.19 0.02 0.02) = 0.001% HA MET 96 - HB2 LYS+ 112 15.55 +/- 0.25 0.011% * 0.1123% (0.14 0.02 0.02) = 0.000% HA PHE 72 - HB2 LYS+ 112 20.20 +/- 0.38 0.002% * 0.4943% (0.60 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.55, residual support = 87.7: O HN VAL 42 - HB VAL 42 2.48 +/- 0.17 96.332% * 98.5375% (0.80 5.55 87.67) = 99.987% kept HN LEU 73 - HB VAL 42 4.43 +/- 0.58 3.530% * 0.3549% (0.80 0.02 2.54) = 0.013% HN ILE 19 - HB VAL 42 7.67 +/- 0.60 0.119% * 0.1069% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.03 +/- 0.55 0.016% * 0.2487% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.57 +/- 0.30 0.003% * 0.1755% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.87 +/- 0.34 0.000% * 0.2505% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.21 +/- 0.25 0.000% * 0.2505% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 22.24 +/- 0.47 0.000% * 0.0754% (0.17 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.614, support = 1.84, residual support = 6.76: QD PHE 60 - HB VAL 42 5.27 +/- 0.38 17.655% * 93.8842% (0.66 2.00 7.42) = 90.936% kept QD PHE 55 - HB2 LYS+ 112 3.96 +/- 0.32 81.267% * 2.0281% (0.12 0.24 0.24) = 9.043% kept HN LYS+ 66 - HB VAL 42 9.13 +/- 0.33 0.593% * 0.3416% (0.24 0.02 0.02) = 0.011% HE3 TRP 27 - HB VAL 42 9.83 +/- 0.72 0.384% * 0.3063% (0.22 0.02 0.02) = 0.006% QD PHE 60 - HB2 LYS+ 112 12.93 +/- 0.50 0.069% * 0.6626% (0.47 0.02 0.02) = 0.003% HN LYS+ 81 - HB VAL 42 19.03 +/- 0.45 0.007% * 1.2176% (0.86 0.02 0.02) = 0.000% QD PHE 55 - HB VAL 42 16.95 +/- 0.24 0.014% * 0.2431% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.77 +/- 0.37 0.010% * 0.2410% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 25.93 +/- 0.40 0.001% * 0.8593% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 23.95 +/- 0.64 0.002% * 0.2162% (0.15 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.543, support = 0.935, residual support = 6.01: T QD PHE 72 - HB VAL 42 3.00 +/- 0.64 85.373% * 30.8835% (0.46 0.87 6.01) = 73.099% kept HZ PHE 72 - HB VAL 42 4.25 +/- 0.48 14.485% * 66.9794% (0.78 1.11 6.01) = 26.899% kept QE PHE 45 - HB VAL 42 9.48 +/- 0.24 0.129% * 0.4596% (0.30 0.02 0.02) = 0.002% HZ PHE 72 - HB2 LYS+ 112 17.38 +/- 0.77 0.004% * 0.8528% (0.55 0.02 0.02) = 0.000% T QD PHE 72 - HB2 LYS+ 112 16.55 +/- 0.36 0.005% * 0.5003% (0.32 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.22 +/- 0.33 0.004% * 0.3244% (0.21 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.45 +/- 0.18 99.986% * 95.0954% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.84 +/- 0.67 0.014% * 4.9046% (1.00 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.91 +/- 0.03 99.965% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 11.05 +/- 0.45 0.035% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.7, residual support = 5.11: O HN SER 13 - HA ALA 12 2.51 +/- 0.19 99.998% * 99.8125% (0.84 1.70 5.11) = 100.000% kept HN VAL 18 - HA ALA 12 16.09 +/- 1.04 0.002% * 0.1875% (0.13 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.45, residual support = 12.2: O HN ALA 12 - HA ALA 12 2.79 +/- 0.20 99.999% * 98.8813% (0.85 2.45 12.24) = 100.000% kept HN ASN 35 - HA ALA 12 20.11 +/- 2.14 0.001% * 0.5000% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.75 +/- 1.29 0.000% * 0.3094% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 33.27 +/- 1.32 0.000% * 0.3094% (0.33 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.31, residual support = 12.2: O HN ALA 12 - QB ALA 12 2.63 +/- 0.29 99.994% * 97.7046% (0.46 2.31 12.24) = 100.000% kept HN ASN 35 - QB ALA 12 16.22 +/- 2.37 0.004% * 1.6042% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.26 +/- 1.93 0.001% * 0.3869% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.31 +/- 1.42 0.001% * 0.3043% (0.17 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.41, residual support = 12.6: O HN ALA 12 - HA MET 11 2.58 +/- 0.10 99.839% * 97.5322% (0.65 3.41 12.63) = 100.000% kept HN ALA 12 - HA GLU- 14 8.09 +/- 0.84 0.158% * 0.2242% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 16.60 +/- 1.39 0.002% * 0.0772% (0.09 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 21.35 +/- 2.97 0.000% * 0.1967% (0.22 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.35 +/- 0.77 0.000% * 0.2776% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.61 +/- 1.68 0.000% * 0.7073% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.61 +/- 0.50 0.000% * 0.2776% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 35.35 +/- 1.39 0.000% * 0.7073% (0.80 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.56, residual support = 12.6: HN ALA 12 - HG3 MET 11 3.80 +/- 0.22 95.644% * 98.7208% (0.97 3.56 12.63) = 99.991% kept HN ALA 12 - HB3 GLU- 14 8.34 +/- 1.64 4.316% * 0.1971% (0.34 0.02 0.02) = 0.009% HN ASN 35 - HB3 GLU- 14 15.22 +/- 1.66 0.032% * 0.1156% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 21.87 +/- 2.77 0.004% * 0.3257% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.05 +/- 1.13 0.003% * 0.0840% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.70 +/- 2.32 0.001% * 0.2365% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 28.05 +/- 1.09 0.001% * 0.0840% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 35.20 +/- 2.32 0.000% * 0.2365% (0.41 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 6.67: O HN GLU- 14 - HA SER 13 2.38 +/- 0.14 99.975% * 92.1837% (0.92 2.11 6.67) = 100.000% kept HN LYS+ 99 - HA SER 37 12.15 +/- 0.36 0.006% * 0.3678% (0.39 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 12.37 +/- 0.28 0.005% * 0.4056% (0.43 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 14.02 +/- 2.29 0.005% * 0.4676% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 14.31 +/- 0.45 0.002% * 0.4166% (0.44 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 16.88 +/- 1.83 0.001% * 0.7590% (0.80 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.30 +/- 0.36 0.002% * 0.1563% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.71 +/- 0.84 0.001% * 0.4594% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 18.54 +/- 2.78 0.001% * 0.4056% (0.43 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 18.31 +/- 0.27 0.001% * 0.4594% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 21.22 +/- 1.42 0.000% * 0.7590% (0.80 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 18.83 +/- 1.99 0.001% * 0.2926% (0.31 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.17 +/- 0.26 0.000% * 0.4166% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 23.00 +/- 1.81 0.000% * 0.6883% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 19.29 +/- 0.32 0.000% * 0.1771% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 24.61 +/- 0.78 0.000% * 0.5296% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.03 +/- 0.50 0.000% * 0.3678% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 30.30 +/- 1.74 0.000% * 0.6883% (0.73 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.536, support = 0.0176, residual support = 0.0176: HN ILE 19 - HA SER 13 13.52 +/- 1.17 13.905% * 21.8157% (0.99 0.02 0.02) = 28.571% kept HN LEU 73 - HA THR 46 11.77 +/- 0.14 28.083% * 7.5418% (0.34 0.02 0.02) = 19.948% kept HN ILE 19 - HA THR 46 13.33 +/- 0.22 13.466% * 13.2032% (0.60 0.02 0.02) = 16.745% kept HN VAL 42 - HA SER 37 12.65 +/- 0.30 18.323% * 6.6588% (0.30 0.02 0.02) = 11.491% kept HN ILE 19 - HA SER 37 15.63 +/- 0.67 5.226% * 11.6574% (0.53 0.02 0.02) = 5.738% kept HN VAL 42 - HA THR 46 14.57 +/- 0.15 7.848% * 7.5418% (0.34 0.02 0.02) = 5.575% kept HN LEU 73 - HA SER 13 16.64 +/- 1.08 3.640% * 12.4613% (0.57 0.02 0.02) = 4.272% HN LEU 73 - HA SER 37 15.07 +/- 0.41 6.405% * 6.6588% (0.30 0.02 0.02) = 4.017% HN VAL 42 - HA SER 13 17.17 +/- 1.21 3.103% * 12.4613% (0.57 0.02 0.02) = 3.642% Distance limit 3.75 A violated in 20 structures by 5.99 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.43, residual support = 26.1: O HN SER 37 - HB3 SER 37 2.72 +/- 0.35 99.981% * 97.3475% (0.83 3.43 26.09) = 100.000% kept HN SER 37 - QB SER 13 15.00 +/- 2.71 0.010% * 0.4349% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 16.42 +/- 1.78 0.005% * 0.1647% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.54 +/- 0.68 0.002% * 0.2152% (0.31 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 22.48 +/- 0.79 0.000% * 0.5621% (0.82 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 22.44 +/- 0.64 0.000% * 0.4790% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 24.21 +/- 1.28 0.000% * 0.3665% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 27.45 +/- 1.72 0.000% * 0.4301% (0.63 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 0.0183, residual support = 0.0183: HA PHE 59 - HB3 GLU- 14 21.81 +/- 1.05 40.150% * 22.8936% (0.69 0.02 0.02) = 50.116% kept HA TRP 87 - HB3 GLU- 14 25.99 +/- 1.47 14.486% * 33.2545% (1.00 0.02 0.02) = 26.265% kept HA LEU 104 - HB3 GLU- 14 24.15 +/- 1.14 22.100% * 12.5086% (0.38 0.02 0.02) = 15.072% kept HA PHE 59 - HG3 MET 11 28.47 +/- 2.27 9.077% * 8.1279% (0.24 0.02 0.02) = 4.023% HA TRP 87 - HG3 MET 11 34.46 +/- 2.54 2.820% * 11.8063% (0.35 0.02 0.02) = 1.815% HA LEU 104 - HG3 MET 11 30.42 +/- 2.77 6.263% * 4.4409% (0.13 0.02 0.02) = 1.516% HA ASP- 113 - HB3 GLU- 14 32.26 +/- 1.04 3.782% * 5.1424% (0.15 0.02 0.02) = 1.060% HA ASP- 113 - HG3 MET 11 38.92 +/- 2.45 1.321% * 1.8257% (0.05 0.02 0.02) = 0.132% Distance limit 3.94 A violated in 20 structures by 15.60 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.76, residual support = 45.8: O HN GLU- 14 - HB3 GLU- 14 3.13 +/- 0.26 99.587% * 97.8219% (0.92 3.76 45.81) = 99.999% kept HN GLU- 14 - HG3 MET 11 8.97 +/- 1.47 0.378% * 0.1847% (0.33 0.02 0.02) = 0.001% HN GLN 30 - HB3 GLU- 14 13.37 +/- 1.67 0.029% * 0.1922% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 19.85 +/- 1.25 0.002% * 0.5586% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 20.76 +/- 1.29 0.001% * 0.5636% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 21.83 +/- 2.77 0.001% * 0.0683% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 25.82 +/- 2.77 0.000% * 0.1983% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 27.43 +/- 2.71 0.000% * 0.2001% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.80 +/- 1.53 0.000% * 0.1567% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 35.57 +/- 2.80 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.74, residual support = 45.8: O HN GLU- 14 - HB2 GLU- 14 3.01 +/- 0.62 97.085% * 96.8422% (0.49 3.74 45.81) = 99.994% kept HN GLU- 14 - HG2 MET 11 8.75 +/- 1.89 2.897% * 0.1939% (0.18 0.02 0.02) = 0.006% HN ASN 35 - HB2 GLU- 14 15.74 +/- 1.74 0.011% * 0.4373% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 20.40 +/- 1.65 0.002% * 0.6881% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 21.38 +/- 1.32 0.001% * 0.7724% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 21.73 +/- 2.93 0.001% * 0.1638% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 25.43 +/- 3.18 0.001% * 0.2577% (0.24 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 20.99 +/- 1.12 0.001% * 0.1012% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 27.14 +/- 3.07 0.000% * 0.2893% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 28.73 +/- 0.16 0.000% * 0.1136% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 30.59 +/- 0.91 0.000% * 0.0761% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 32.18 +/- 0.35 0.000% * 0.0643% (0.06 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.62, residual support = 7.68: O HN GLY 16 - HA GLU- 15 2.65 +/- 0.09 99.982% * 96.9855% (0.97 2.62 7.68) = 100.000% kept HN GLY 16 - HA LEU 40 11.94 +/- 0.67 0.013% * 0.5993% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.54 +/- 0.31 0.001% * 0.4972% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 15.52 +/- 0.71 0.003% * 0.1374% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.17 +/- 0.37 0.000% * 0.4265% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.67 +/- 0.57 0.000% * 0.6149% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.38 +/- 0.45 0.000% * 0.5274% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 21.07 +/- 0.50 0.000% * 0.0978% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.48 +/- 0.33 0.000% * 0.1140% (0.15 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.7, residual support = 89.1: O HN ASN 28 - HA ASN 28 2.74 +/- 0.02 99.999% * 99.6250% (0.84 5.70 89.13) = 100.000% kept HN ASN 69 - HA ASN 28 19.71 +/- 0.50 0.001% * 0.3750% (0.90 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.55, residual support = 15.5: T HB2 LEU 31 - HA ASN 28 2.45 +/- 0.26 99.835% * 84.3674% (0.38 2.55 15.47) = 99.998% kept HB3 LEU 73 - HA ASN 28 8.95 +/- 0.50 0.047% * 0.6628% (0.38 0.02 0.02) = 0.000% HG LEU 98 - HA ASN 28 10.62 +/- 0.55 0.016% * 1.7043% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.35 +/- 1.28 0.059% * 0.4404% (0.25 0.02 0.02) = 0.000% T QB ALA 84 - HA ASN 28 11.11 +/- 0.29 0.014% * 1.7621% (1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 10.39 +/- 0.50 0.020% * 0.9291% (0.53 0.02 0.68) = 0.000% HB3 ASP- 44 - HA ASN 28 16.10 +/- 0.46 0.001% * 1.3496% (0.76 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.99 +/- 0.63 0.003% * 0.5451% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 16.15 +/- 1.24 0.002% * 0.7260% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 17.20 +/- 1.13 0.001% * 1.0711% (0.61 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 20.66 +/- 0.63 0.000% * 1.7660% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 19.62 +/- 0.69 0.000% * 1.1424% (0.65 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 25.39 +/- 0.90 0.000% * 1.5838% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 23.41 +/- 0.77 0.000% * 0.5451% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 26.02 +/- 0.85 0.000% * 0.5451% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 29.21 +/- 0.65 0.000% * 0.8596% (0.49 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 15.5: HG LEU 31 - HA ASN 28 2.63 +/- 0.69 99.267% * 97.1720% (0.61 3.00 15.47) = 99.994% kept QD2 LEU 73 - HA ASN 28 7.89 +/- 0.51 0.731% * 0.8162% (0.76 0.02 0.02) = 0.006% QD1 ILE 56 - HA ASN 28 20.80 +/- 0.43 0.001% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 23.81 +/- 0.98 0.000% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 25.40 +/- 0.61 0.000% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 2 structures by 0.02 A, kept. Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 5.2: O HN GLY 16 - HA2 GLY 16 2.90 +/- 0.02 99.999% * 98.8276% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.86 +/- 0.58 0.000% * 0.6311% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.43 +/- 0.45 0.000% * 0.5413% (0.69 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 18.5: O HN GLN 17 - HA2 GLY 16 3.47 +/- 0.02 99.555% * 97.5894% (0.65 3.49 18.49) = 99.998% kept HD21 ASN 69 - HA2 GLY 16 8.99 +/- 0.77 0.390% * 0.3876% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA2 GLY 16 12.37 +/- 0.39 0.050% * 0.4209% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 22.82 +/- 0.68 0.001% * 0.6923% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.07 +/- 0.38 0.004% * 0.1334% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 25.72 +/- 0.52 0.001% * 0.4209% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.18 +/- 0.50 0.000% * 0.3555% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 18.5: O HN GLN 17 - HA1 GLY 16 3.21 +/- 0.02 99.380% * 97.5894% (0.65 3.49 18.49) = 99.998% kept HD21 ASN 69 - HA1 GLY 16 7.77 +/- 0.62 0.566% * 0.3876% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA1 GLY 16 11.51 +/- 0.48 0.049% * 0.4209% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 21.33 +/- 0.71 0.001% * 0.6923% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.39 +/- 0.38 0.003% * 0.1334% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 24.40 +/- 0.57 0.001% * 0.4209% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 25.97 +/- 0.58 0.000% * 0.3555% (0.41 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.2: O HN GLY 16 - HA1 GLY 16 2.30 +/- 0.02 100.000% * 97.5109% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.44 +/- 0.65 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.50 +/- 0.51 0.000% * 1.3225% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 21.35 +/- 0.61 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 24.18 +/- 1.11 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2297 (1.80, 2.21, 33.80 ppm): 18 chemical-shift based assignments, quality = 0.584, support = 4.31, residual support = 83.8: O T HB3 GLN 17 - QG GLN 17 2.43 +/- 0.09 98.999% * 96.7276% (0.58 4.31 83.77) = 99.998% kept QB LYS+ 65 - QG GLN 17 7.27 +/- 1.27 0.275% * 0.5664% (0.74 0.02 0.02) = 0.002% HB2 LEU 71 - HB VAL 70 6.41 +/- 0.22 0.301% * 0.1178% (0.15 0.02 31.38) = 0.000% HB2 LEU 71 - QG GLN 17 9.71 +/- 1.03 0.034% * 0.5753% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.93 +/- 0.29 0.198% * 0.0494% (0.06 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.58 +/- 0.30 0.054% * 0.1160% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 10.14 +/- 0.95 0.023% * 0.2413% (0.31 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 10.25 +/- 0.47 0.019% * 0.0919% (0.12 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.74 +/- 0.69 0.053% * 0.0300% (0.04 0.02 2.71) = 0.000% HB VAL 41 - QG GLN 17 13.33 +/- 1.47 0.005% * 0.1463% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.60 +/- 0.69 0.030% * 0.0185% (0.02 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.96 +/- 0.94 0.003% * 0.1078% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 18.38 +/- 0.68 0.001% * 0.4031% (0.52 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.45 +/- 0.84 0.000% * 0.5263% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 16.81 +/- 0.79 0.001% * 0.0906% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 14.24 +/- 1.01 0.003% * 0.0185% (0.02 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 19.23 +/- 1.08 0.000% * 0.0906% (0.12 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.41 +/- 0.53 0.000% * 0.0826% (0.11 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.63, residual support = 83.8: HN GLN 17 - QG GLN 17 2.84 +/- 0.56 94.736% * 98.1186% (0.49 5.63 83.77) = 99.997% kept HD21 ASN 69 - HB VAL 70 5.32 +/- 0.79 4.522% * 0.0495% (0.07 0.02 28.01) = 0.002% HN ALA 61 - QG GLN 17 9.58 +/- 0.65 0.145% * 0.2623% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 7.63 +/- 0.50 0.500% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.42 +/- 0.57 0.038% * 0.2416% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.20 +/- 0.26 0.041% * 0.0537% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 19.41 +/- 0.90 0.001% * 0.4315% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.67 +/- 1.47 0.007% * 0.0831% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 16.51 +/- 0.46 0.004% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.19 +/- 0.98 0.001% * 0.2623% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.98 +/- 0.83 0.001% * 0.2215% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.47 +/- 0.36 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.40 +/- 0.53 0.003% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 22.67 +/- 0.60 0.001% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.2: HN VAL 18 - QG GLN 17 3.46 +/- 0.33 99.408% * 99.7451% (0.76 5.81 51.18) = 100.000% kept HN SER 13 - QG GLN 17 9.59 +/- 0.86 0.273% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 9.46 +/- 0.45 0.282% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.32 +/- 1.68 0.016% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 16.09 +/- 1.25 0.014% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.27 +/- 0.44 0.007% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.8: O HN GLN 17 - HB3 GLN 17 3.07 +/- 0.30 99.897% * 98.3980% (0.65 5.29 83.77) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.72 +/- 0.53 0.074% * 0.2797% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.71 +/- 0.47 0.023% * 0.2576% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 21.90 +/- 0.71 0.001% * 0.4601% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.64 +/- 0.90 0.004% * 0.0887% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 23.92 +/- 0.66 0.000% * 0.2797% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.79 +/- 0.38 0.000% * 0.2362% (0.41 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.2: HN VAL 18 - HB3 GLN 17 3.74 +/- 0.09 99.756% * 99.8372% (1.00 5.47 51.18) = 100.000% kept HN SER 13 - HB3 GLN 17 10.65 +/- 0.90 0.233% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 17.35 +/- 1.00 0.011% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.8: O T HB3 GLN 17 - HA GLN 17 2.74 +/- 0.29 98.861% * 97.1413% (0.76 4.00 83.77) = 99.993% kept QB LYS+ 65 - HA GLN 17 6.16 +/- 0.35 0.991% * 0.6134% (0.97 0.02 0.02) = 0.006% HB2 LEU 71 - HA GLN 17 10.19 +/- 0.46 0.045% * 0.6230% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HA GLN 17 9.13 +/- 0.29 0.090% * 0.2613% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 13.81 +/- 1.18 0.008% * 0.1585% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 18.84 +/- 0.72 0.001% * 0.4366% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.49 +/- 0.76 0.001% * 0.5700% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 17.28 +/- 0.87 0.002% * 0.0981% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 20.01 +/- 0.98 0.001% * 0.0981% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.8: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.802% * 86.6210% (0.18 4.00 83.77) = 99.998% kept QB LYS+ 65 - HB3 PRO 68 6.52 +/- 0.70 0.043% * 1.3722% (0.59 0.02 0.02) = 0.001% HB2 LEU 71 - QB GLU- 15 7.08 +/- 1.03 0.042% * 0.6235% (0.27 0.02 0.02) = 0.000% T HB3 GLN 17 - QB GLU- 15 6.22 +/- 0.34 0.053% * 0.4861% (0.21 0.02 0.79) = 0.000% QB LYS+ 66 - HB3 PRO 68 7.15 +/- 0.31 0.023% * 0.5846% (0.25 0.02 0.02) = 0.000% T HB3 GLN 17 - HB3 PRO 68 8.53 +/- 1.29 0.010% * 1.0867% (0.46 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.85 +/- 0.51 0.013% * 0.5469% (0.23 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.69 +/- 0.34 0.004% * 0.6139% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.60 +/- 0.60 0.001% * 1.3937% (0.59 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.23 +/- 0.55 0.002% * 0.5555% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.71 +/- 0.54 0.002% * 0.2615% (0.11 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 11.54 +/- 1.62 0.002% * 0.1586% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 11.26 +/- 0.33 0.001% * 0.2330% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.44 +/- 1.01 0.000% * 0.3546% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 17.09 +/- 1.33 0.000% * 0.5705% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.99 +/- 1.00 0.000% * 1.2752% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 14.00 +/- 1.28 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 14.94 +/- 1.25 0.000% * 0.1413% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 16.24 +/- 0.82 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 19.34 +/- 0.76 0.000% * 0.3893% (0.17 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.63 +/- 0.85 0.000% * 0.9767% (0.42 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 21.89 +/- 0.80 0.000% * 0.5083% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.00 +/- 0.82 0.000% * 0.4369% (0.19 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 18.09 +/- 1.28 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 21.42 +/- 0.99 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 19.02 +/- 0.90 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.28 +/- 0.95 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 34.9: O HA PRO 68 - HB3 PRO 68 2.30 +/- 0.00 98.868% * 99.4311% (0.19 2.96 34.93) = 99.997% kept HA PRO 68 - QB GLU- 15 5.19 +/- 0.73 1.089% * 0.3008% (0.08 0.02 0.02) = 0.003% HA PRO 68 - HB2 GLN 17 8.54 +/- 0.83 0.043% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.2: HN VAL 18 - HB2 GLN 17 2.42 +/- 0.32 99.540% * 97.9599% (0.24 5.47 51.18) = 99.999% kept HN VAL 18 - QB GLU- 15 8.08 +/- 0.24 0.094% * 0.4019% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 9.88 +/- 1.03 0.033% * 0.8983% (0.61 0.02 0.02) = 0.000% HN SER 13 - QB GLU- 15 6.89 +/- 0.70 0.305% * 0.0897% (0.06 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 12.74 +/- 1.68 0.009% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 12.02 +/- 0.89 0.015% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.25 +/- 0.83 0.004% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.24 +/- 0.58 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.68 +/- 0.60 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.2: O HN VAL 18 - HA GLN 17 2.55 +/- 0.06 99.999% * 99.7203% (0.84 5.47 51.18) = 100.000% kept HN GLU- 29 - HA GLN 17 17.74 +/- 0.53 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 23.97 +/- 0.33 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 3.00 +/- 0.18 99.802% * 97.0188% (0.69 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 8.65 +/- 0.42 0.194% * 1.1238% (0.49 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 17.18 +/- 0.24 0.003% * 1.4004% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 19.59 +/- 0.90 0.001% * 0.4569% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 76.2: O HN VAL 18 - HB VAL 18 2.56 +/- 0.32 99.997% * 99.6934% (0.84 4.99 76.16) = 100.000% kept HN GLU- 29 - HB VAL 18 16.04 +/- 0.56 0.002% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.21 +/- 0.57 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 3.29: T HB2 PHE 72 - HA VAL 18 2.38 +/- 0.32 99.530% * 93.8177% (0.49 0.75 3.30) = 99.975% kept HA ALA 64 - HA VAL 18 6.04 +/- 0.17 0.469% * 5.0380% (0.98 0.02 8.16) = 0.025% T HB3 ASN 35 - HA VAL 18 17.19 +/- 0.78 0.001% * 1.1443% (0.22 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.35, residual support = 19.0: O HN ILE 19 - HA VAL 18 2.20 +/- 0.02 98.796% * 98.7058% (0.73 4.35 19.01) = 99.993% kept HN LEU 73 - HA VAL 18 4.67 +/- 0.17 1.128% * 0.5775% (0.92 0.02 0.02) = 0.007% HN VAL 42 - HA VAL 18 7.34 +/- 0.28 0.075% * 0.5775% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.43 +/- 0.37 0.000% * 0.1393% (0.22 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.423, support = 0.0178, residual support = 0.897: HG LEU 73 - QG1 VAL 18 5.56 +/- 0.33 35.930% * 8.7275% (0.61 0.02 0.02) = 63.137% kept QB ALA 61 - QG1 VAL 18 5.12 +/- 0.22 58.021% * 2.2202% (0.15 0.02 3.41) = 25.936% kept HG LEU 40 - QG1 VAL 18 10.32 +/- 1.10 1.002% * 14.2618% (0.99 0.02 0.02) = 2.876% HG LEU 67 - QG1 VAL 18 10.34 +/- 0.73 0.991% * 14.3572% (1.00 0.02 0.02) = 2.865% HB3 LEU 115 - QG1 VAL 18 11.51 +/- 0.57 0.469% * 14.2618% (0.99 0.02 0.02) = 1.347% HB3 LEU 67 - QG1 VAL 18 9.33 +/- 0.69 1.746% * 3.5880% (0.25 0.02 0.02) = 1.261% QG LYS+ 66 - QG1 VAL 18 10.35 +/- 0.56 0.880% * 5.9156% (0.41 0.02 0.02) = 1.049% HB3 LEU 40 - QG1 VAL 18 11.38 +/- 0.84 0.561% * 6.4511% (0.45 0.02 0.02) = 0.729% HG LEU 115 - QG1 VAL 18 12.92 +/- 0.82 0.253% * 9.8840% (0.69 0.02 0.02) = 0.503% QB ALA 120 - QG1 VAL 18 14.52 +/- 0.28 0.112% * 9.8840% (0.69 0.02 0.02) = 0.224% HG2 LYS+ 102 - QG1 VAL 18 17.83 +/- 0.95 0.035% * 10.4487% (0.73 0.02 0.02) = 0.074% Distance limit 3.23 A violated in 20 structures by 1.48 A, eliminated. Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 9.38: T QB ALA 34 - QG1 VAL 41 1.79 +/- 0.08 99.920% * 94.2977% (0.49 2.96 9.38) = 100.000% kept QG2 ILE 56 - QG2 VAL 18 7.58 +/- 0.29 0.019% * 0.3091% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.73 +/- 0.58 0.017% * 0.2295% (0.18 0.02 0.02) = 0.000% T QB ALA 34 - QG2 VAL 18 9.68 +/- 0.43 0.004% * 0.4874% (0.37 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.20 +/- 0.34 0.003% * 0.6073% (0.46 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 12.26 +/- 0.83 0.001% * 1.0944% (0.84 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 11.95 +/- 0.72 0.001% * 0.8364% (0.64 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 7.41 +/- 0.51 0.023% * 0.0343% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 12.79 +/- 0.30 0.001% * 0.7947% (0.61 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 11.73 +/- 0.33 0.001% * 0.3267% (0.25 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 12.93 +/- 0.26 0.001% * 0.4044% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 14.81 +/- 0.53 0.000% * 0.2497% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 9.37 +/- 0.97 0.006% * 0.0123% (0.01 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 11.60 +/- 0.36 0.001% * 0.0175% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 17.72 +/- 0.68 0.000% * 0.1754% (0.13 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.08 +/- 0.47 0.000% * 0.0427% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 14.06 +/- 0.39 0.000% * 0.0217% (0.02 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 17.52 +/- 0.80 0.000% * 0.0588% (0.04 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.63, residual support = 70.8: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 86.206% * 93.0044% (0.84 3.63 70.77) = 99.980% kept HB2 LEU 71 - QG1 VAL 41 3.95 +/- 0.45 2.714% * 0.4211% (0.69 0.02 2.75) = 0.014% QB LYS+ 102 - QD2 LEU 104 3.34 +/- 0.64 9.706% * 0.0275% (0.04 0.02 0.27) = 0.003% QB LYS+ 65 - QG2 VAL 18 5.88 +/- 0.24 0.199% * 0.3402% (0.55 0.02 0.02) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.13 +/- 0.39 0.501% * 0.0927% (0.15 0.02 51.18) = 0.001% HG12 ILE 103 - QG1 VAL 41 6.77 +/- 0.57 0.100% * 0.4211% (0.69 0.02 0.02) = 0.001% QB LYS+ 102 - QG1 VAL 41 7.10 +/- 0.79 0.075% * 0.5121% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.97 +/- 0.40 0.032% * 0.4522% (0.74 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.60 +/- 0.39 0.307% * 0.0226% (0.04 0.02 38.68) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.74 +/- 0.63 0.020% * 0.3218% (0.52 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 7.22 +/- 1.28 0.108% * 0.0275% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 10.51 +/- 0.79 0.007% * 0.3914% (0.64 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 11.92 +/- 0.29 0.003% * 0.5917% (0.97 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.05 +/- 0.69 0.003% * 0.4593% (0.75 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.25 +/- 0.25 0.001% * 0.4452% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.81 +/- 0.91 0.001% * 0.3218% (0.52 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 12.96 +/- 0.63 0.002% * 0.1213% (0.20 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.15 +/- 0.32 0.000% * 0.6010% (0.98 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.17 +/- 0.67 0.008% * 0.0226% (0.04 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.20 +/- 0.88 0.000% * 0.3914% (0.64 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 14.62 +/- 0.80 0.001% * 0.1926% (0.31 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.62 +/- 0.40 0.001% * 0.1926% (0.31 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.22 +/- 0.39 0.002% * 0.0318% (0.05 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 17.38 +/- 0.55 0.000% * 0.2521% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.52 +/- 0.20 0.000% * 0.2521% (0.41 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.10 +/- 0.43 0.001% * 0.0239% (0.04 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 14.95 +/- 0.52 0.001% * 0.0135% (0.02 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 18.08 +/- 0.37 0.000% * 0.0323% (0.05 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 17.90 +/- 0.63 0.000% * 0.0065% (0.01 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 21.56 +/- 0.49 0.000% * 0.0135% (0.02 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.841, support = 0.019, residual support = 3.32: HB2 LYS+ 74 - QG2 VAL 18 4.45 +/- 0.38 48.068% * 10.4543% (0.99 0.02 0.99) = 69.346% kept HB3 LEU 40 - QG1 VAL 41 5.06 +/- 0.14 21.244% * 4.8891% (0.46 0.02 18.36) = 14.333% kept HG2 LYS+ 65 - QG2 VAL 18 5.90 +/- 0.84 10.218% * 8.0608% (0.76 0.02 0.02) = 11.367% kept HB3 LEU 40 - QD2 LEU 104 5.75 +/- 0.98 15.193% * 0.9830% (0.09 0.02 0.02) = 2.061% QG2 THR 26 - QG2 VAL 18 9.11 +/- 0.27 0.629% * 8.8101% (0.84 0.02 0.02) = 0.765% QG2 THR 26 - QG1 VAL 41 8.88 +/- 0.31 0.761% * 6.7329% (0.64 0.02 0.02) = 0.708% QD LYS+ 66 - QG2 VAL 18 9.13 +/- 0.79 0.767% * 3.2555% (0.31 0.02 0.02) = 0.345% HD2 LYS+ 121 - QD2 LEU 104 7.86 +/- 0.99 1.847% * 1.1133% (0.11 0.02 0.02) = 0.284% HB3 LEU 40 - QG2 VAL 18 11.10 +/- 1.13 0.271% * 6.3975% (0.61 0.02 0.02) = 0.240% HB2 LYS+ 74 - QG1 VAL 41 11.32 +/- 0.31 0.170% * 7.9895% (0.76 0.02 0.02) = 0.188% HD2 LYS+ 121 - QG1 VAL 41 11.98 +/- 1.16 0.138% * 5.5370% (0.52 0.02 0.02) = 0.105% HG LEU 115 - QG2 VAL 18 12.20 +/- 0.94 0.130% * 3.9586% (0.38 0.02 0.02) = 0.071% HD2 LYS+ 121 - QG2 VAL 18 14.28 +/- 1.23 0.049% * 7.2452% (0.69 0.02 0.02) = 0.049% QB ALA 120 - QG2 VAL 18 13.42 +/- 0.56 0.065% * 3.9586% (0.38 0.02 0.02) = 0.035% HG2 LYS+ 65 - QG1 VAL 41 14.83 +/- 0.59 0.033% * 6.1603% (0.58 0.02 0.02) = 0.028% QD LYS+ 66 - QG1 VAL 41 13.73 +/- 0.46 0.054% * 2.4879% (0.24 0.02 0.02) = 0.019% QB ALA 120 - QG1 VAL 41 14.47 +/- 0.23 0.039% * 3.0253% (0.29 0.02 0.02) = 0.016% QB ALA 120 - QD2 LEU 104 11.48 +/- 0.37 0.158% * 0.6083% (0.06 0.02 0.02) = 0.013% HG LEU 115 - QG1 VAL 41 16.59 +/- 0.92 0.018% * 3.0253% (0.29 0.02 0.02) = 0.008% QG2 THR 26 - QD2 LEU 104 14.59 +/- 0.62 0.039% * 1.3538% (0.13 0.02 0.02) = 0.007% HB2 LYS+ 74 - QD2 LEU 104 16.27 +/- 0.59 0.019% * 1.6064% (0.15 0.02 0.02) = 0.004% QD LYS+ 66 - QD2 LEU 104 13.99 +/- 0.57 0.049% * 0.5002% (0.05 0.02 0.02) = 0.003% HG LEU 115 - QD2 LEU 104 15.44 +/- 0.74 0.028% * 0.6083% (0.06 0.02 0.02) = 0.002% HG2 LYS+ 65 - QD2 LEU 104 17.57 +/- 0.59 0.012% * 1.2386% (0.12 0.02 0.02) = 0.002% Distance limit 3.16 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.41: T HA ALA 61 - QG2 VAL 18 2.87 +/- 0.10 99.732% * 91.4765% (0.87 0.99 3.41) = 99.997% kept HD2 PRO 68 - QG2 VAL 18 9.98 +/- 0.51 0.059% * 2.0943% (0.98 0.02 0.02) = 0.001% HD3 PRO 58 - QG2 VAL 18 8.91 +/- 0.18 0.113% * 0.4228% (0.20 0.02 0.02) = 0.001% HD2 PRO 68 - QG1 VAL 41 11.65 +/- 0.50 0.024% * 1.6006% (0.75 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 11.06 +/- 0.31 0.031% * 0.7948% (0.37 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 13.15 +/- 0.30 0.011% * 1.4164% (0.66 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.95 +/- 0.32 0.008% * 1.0400% (0.49 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 13.05 +/- 0.69 0.013% * 0.3218% (0.15 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.11 +/- 0.53 0.003% * 0.2848% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.31 +/- 0.24 0.002% * 0.3231% (0.15 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 16.79 +/- 0.77 0.003% * 0.1598% (0.07 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 18.48 +/- 0.35 0.001% * 0.0650% (0.03 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 70.8: O T HA VAL 41 - QG1 VAL 41 2.64 +/- 0.23 99.598% * 97.8049% (0.65 3.92 70.77) = 99.999% kept HA PHE 45 - QG2 VAL 18 8.89 +/- 0.40 0.080% * 0.5876% (0.76 0.02 0.02) = 0.000% T HA VAL 41 - QG2 VAL 18 8.89 +/- 0.63 0.089% * 0.3810% (0.49 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.08 +/- 0.25 0.013% * 0.7689% (1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 7.97 +/- 0.62 0.164% * 0.0268% (0.03 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 12.54 +/- 0.45 0.010% * 0.2143% (0.28 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 12.68 +/- 0.71 0.010% * 0.1637% (0.21 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 10.21 +/- 0.56 0.034% * 0.0115% (0.01 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.47 +/- 0.54 0.003% * 0.0413% (0.05 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 0.75, residual support = 3.1: QD PHE 60 - QG1 VAL 18 3.06 +/- 0.14 99.632% * 95.5540% (1.00 0.75 3.10) = 99.996% kept HN LYS+ 66 - QG1 VAL 18 9.16 +/- 0.21 0.143% * 1.7503% (0.69 0.02 0.02) = 0.003% QE PHE 59 - QG1 VAL 18 8.73 +/- 0.55 0.212% * 0.5673% (0.22 0.02 0.02) = 0.001% HN LYS+ 81 - QG1 VAL 18 13.72 +/- 0.36 0.013% * 2.1284% (0.84 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 76.2: HN VAL 18 - QG1 VAL 18 3.66 +/- 0.06 99.968% * 99.8233% (0.92 5.49 76.16) = 100.000% kept HN SER 13 - QG1 VAL 18 14.20 +/- 0.81 0.032% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 0.987, residual support = 0.986: HN LYS+ 74 - QG1 VAL 18 3.51 +/- 0.11 98.989% * 88.9053% (0.31 0.99 0.99) = 99.951% kept HN THR 46 - QG1 VAL 18 7.61 +/- 0.23 0.975% * 4.2379% (0.73 0.02 0.02) = 0.047% HN MET 92 - QG1 VAL 18 13.81 +/- 0.44 0.028% * 5.2341% (0.90 0.02 0.02) = 0.002% HN ASP- 113 - QG1 VAL 18 16.60 +/- 0.19 0.009% * 1.6227% (0.28 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.31, residual support = 19.0: HN ILE 19 - QG1 VAL 18 2.71 +/- 0.19 85.761% * 99.7805% (0.84 4.31 19.01) = 99.982% kept HN LEU 73 - QG1 VAL 18 3.74 +/- 0.32 13.896% * 0.1098% (0.20 0.02 0.02) = 0.018% HN VAL 42 - QG1 VAL 18 6.86 +/- 0.30 0.344% * 0.1098% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.801, support = 2.35, residual support = 3.1: QD PHE 60 - QG2 VAL 18 2.82 +/- 0.37 98.800% * 94.9760% (0.80 2.36 3.10) = 99.992% kept HN LYS+ 66 - QG2 VAL 18 6.97 +/- 0.31 0.526% * 0.9874% (0.98 0.02 0.02) = 0.006% QE PHE 59 - QG2 VAL 18 8.22 +/- 0.68 0.231% * 0.5703% (0.57 0.02 0.02) = 0.001% HN PHE 59 - QG2 VAL 18 7.98 +/- 0.25 0.239% * 0.2243% (0.22 0.02 0.02) = 0.001% QD PHE 60 - QG1 VAL 41 9.67 +/- 0.19 0.074% * 0.6164% (0.61 0.02 0.02) = 0.000% QE PHE 59 - QG1 VAL 41 11.17 +/- 0.40 0.032% * 0.4358% (0.43 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 12.81 +/- 0.27 0.014% * 0.7546% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 10.80 +/- 0.26 0.039% * 0.0876% (0.09 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 11.85 +/- 0.50 0.023% * 0.1239% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 16.06 +/- 0.36 0.004% * 0.4516% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 15.81 +/- 0.43 0.004% * 0.3451% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 14.30 +/- 0.41 0.007% * 0.1517% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.95 +/- 0.23 0.004% * 0.1714% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.97 +/- 0.34 0.003% * 0.0345% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 20.07 +/- 0.61 0.001% * 0.0694% (0.07 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.14, residual support = 76.2: HN VAL 18 - QG2 VAL 18 2.21 +/- 0.37 99.849% * 98.1012% (0.61 5.14 76.16) = 100.000% kept HN GLN 30 - QG1 VAL 41 7.44 +/- 0.26 0.103% * 0.1198% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG1 VAL 41 9.30 +/- 0.27 0.027% * 0.3490% (0.55 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 11.96 +/- 0.28 0.005% * 0.2915% (0.46 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 14.04 +/- 0.38 0.002% * 0.4566% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 12.20 +/- 0.40 0.005% * 0.1568% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.22 +/- 0.37 0.003% * 0.1483% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 17.13 +/- 0.41 0.001% * 0.1941% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 15.97 +/- 0.70 0.001% * 0.0702% (0.11 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 14.37 +/- 0.69 0.002% * 0.0241% (0.04 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 16.60 +/- 0.65 0.001% * 0.0586% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 15.75 +/- 0.52 0.001% * 0.0298% (0.05 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.26, residual support = 70.8: HN VAL 41 - QG1 VAL 41 2.25 +/- 0.23 99.033% * 98.3952% (0.14 4.26 70.77) = 100.000% kept HN VAL 41 - QD2 LEU 104 5.56 +/- 0.64 0.866% * 0.0248% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 10.90 +/- 0.24 0.009% * 0.6751% (0.20 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 10.84 +/- 0.69 0.010% * 0.3528% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.55 +/- 0.05 0.080% * 0.0363% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.36 +/- 0.75 0.002% * 0.5159% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.37, residual support = 87.8: HN VAL 83 - QG1 VAL 83 2.48 +/- 0.14 99.841% * 98.5438% (0.36 5.37 87.78) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 7.60 +/- 0.70 0.155% * 0.1766% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 15.80 +/- 0.36 0.002% * 0.7742% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 15.65 +/- 0.43 0.002% * 0.5053% (0.49 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 1.05, residual support = 2.32: QG1 VAL 24 - QG1 VAL 83 2.81 +/- 0.93 28.435% * 69.5634% (0.46 1.50 2.32) = 50.108% kept T QG2 VAL 24 - QG1 VAL 83 2.12 +/- 0.34 71.563% * 27.5210% (0.46 0.59 2.32) = 49.891% kept T QG1 VAL 107 - QG1 VAL 83 13.46 +/- 0.30 0.002% * 1.5292% (0.75 0.02 0.02) = 0.000% T HG LEU 63 - QG1 VAL 83 18.31 +/- 0.64 0.000% * 0.6616% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.08 +/- 0.95 0.000% * 0.7248% (0.36 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 0.0185, residual support = 0.0185: HB2 PRO 58 - HA ILE 19 16.33 +/- 0.29 12.458% * 25.4758% (0.92 0.02 0.02) = 32.106% kept HB3 PHE 97 - HA ILE 19 16.59 +/- 0.29 11.405% * 25.4758% (0.92 0.02 0.02) = 29.391% kept QG GLU- 79 - HA ILE 19 12.58 +/- 0.42 59.548% * 4.2582% (0.15 0.02 0.02) = 25.650% kept HB2 GLU- 100 - HA ILE 19 20.88 +/- 0.45 2.882% * 18.9570% (0.69 0.02 0.02) = 5.527% kept T HG3 GLU- 25 - HA ILE 19 16.35 +/- 0.43 12.551% * 3.7349% (0.14 0.02 0.02) = 4.742% HB2 GLN 116 - HA ILE 19 24.28 +/- 0.37 1.156% * 22.0984% (0.80 0.02 0.02) = 2.584% Distance limit 4.17 A violated in 20 structures by 7.65 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.1, residual support = 19.9: O HN ALA 20 - HA ILE 19 2.30 +/- 0.02 99.997% * 99.7505% (0.73 5.10 19.88) = 100.000% kept HN PHE 45 - HA ILE 19 12.97 +/- 0.17 0.003% * 0.1663% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 20.94 +/- 0.35 0.000% * 0.0832% (0.15 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.79, residual support = 129.8: O HN ILE 19 - HA ILE 19 2.89 +/- 0.02 99.414% * 99.5744% (0.98 5.79 129.78) = 99.999% kept HN LEU 73 - HA ILE 19 6.93 +/- 0.14 0.532% * 0.2128% (0.61 0.02 4.44) = 0.001% HN VAL 42 - HA ILE 19 10.15 +/- 0.21 0.054% * 0.2128% (0.61 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.0, residual support = 4.44: HA LEU 73 - HB ILE 19 2.52 +/- 0.28 100.000% *100.0000% (0.95 2.00 4.44) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.0, residual support = 129.8: O HN ILE 19 - HB ILE 19 2.26 +/- 0.07 99.001% * 98.6537% (0.65 5.00 129.78) = 99.994% kept HN LEU 73 - HB ILE 19 4.96 +/- 0.29 0.937% * 0.5884% (0.97 0.02 4.44) = 0.006% HN VAL 42 - HB ILE 19 7.77 +/- 0.33 0.062% * 0.5884% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.79 +/- 0.46 0.000% * 0.1695% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 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): 8 chemical-shift based assignments, quality = 0.34, support = 0.0194, residual support = 0.0194: QD2 LEU 67 - HG13 ILE 19 12.39 +/- 1.30 5.845% * 39.2581% (0.69 0.02 0.02) = 30.800% kept QD1 LEU 40 - HG LEU 71 8.03 +/- 0.50 63.553% * 3.3680% (0.06 0.02 0.02) = 28.729% kept QD1 LEU 40 - HG13 ILE 19 11.50 +/- 0.80 7.604% * 23.4959% (0.41 0.02 0.02) = 23.979% kept QD2 LEU 67 - HG LEU 71 10.06 +/- 1.04 17.717% * 5.6275% (0.10 0.02 0.02) = 13.382% kept QG2 ILE 119 - HG13 ILE 19 17.46 +/- 0.77 0.613% * 15.8904% (0.28 0.02 0.02) = 1.308% QD1 ILE 103 - HG13 ILE 19 16.51 +/- 1.08 0.881% * 8.8183% (0.15 0.02 0.02) = 1.043% QD1 ILE 103 - HG LEU 71 13.58 +/- 0.77 2.928% * 1.2641% (0.02 0.02 0.02) = 0.497% QG2 ILE 119 - HG LEU 71 16.54 +/- 0.47 0.858% * 2.2778% (0.04 0.02 0.02) = 0.262% Distance limit 3.30 A violated in 20 structures by 4.17 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.0, residual support = 129.8: HN ILE 19 - HG13 ILE 19 3.42 +/- 0.34 90.066% * 98.4081% (0.65 5.00 129.78) = 99.983% kept HN LEU 73 - HG13 ILE 19 7.16 +/- 0.52 1.227% * 0.5869% (0.97 0.02 4.44) = 0.008% HN VAL 42 - HG LEU 71 6.40 +/- 0.55 2.811% * 0.0841% (0.14 0.02 2.46) = 0.003% HN LEU 73 - HG LEU 71 7.04 +/- 1.24 2.375% * 0.0841% (0.14 0.02 0.02) = 0.002% HN ILE 19 - HG LEU 71 6.83 +/- 1.30 3.288% * 0.0564% (0.09 0.02 0.02) = 0.002% HN VAL 42 - HG13 ILE 19 9.57 +/- 0.77 0.226% * 0.5869% (0.97 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 20.85 +/- 0.71 0.002% * 0.1691% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 17.91 +/- 0.42 0.005% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 4.06 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): 4 chemical-shift based assignments, quality = 0.244, support = 0.0196, residual support = 1.52: HE22 GLN 30 - QD1 ILE 19 6.12 +/- 0.56 99.073% * 12.2345% (0.25 0.02 1.55) = 98.042% kept HN CYS 50 - QD1 ILE 19 17.04 +/- 0.58 0.267% * 39.2884% (0.80 0.02 0.02) = 0.849% HN VAL 83 - QD1 ILE 19 15.13 +/- 0.50 0.482% * 16.7366% (0.34 0.02 0.02) = 0.653% HN TRP 49 - QD1 ILE 19 18.16 +/- 0.55 0.177% * 31.7406% (0.65 0.02 0.02) = 0.455% Distance limit 4.53 A violated in 20 structures by 1.59 A, eliminated. Peak unassigned. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 17.24 +/- 0.94 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 4.30 A violated in 20 structures by 12.94 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.57, residual support = 19.9: HA ILE 19 - QB ALA 20 3.84 +/- 0.02 99.769% * 98.6254% (0.92 3.57 19.88) = 99.999% kept HA GLU- 25 - QB ALA 20 11.82 +/- 0.30 0.119% * 0.5994% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.42 +/- 0.39 0.089% * 0.4117% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 15.50 +/- 0.30 0.023% * 0.3635% (0.61 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.846, support = 0.0189, residual support = 7.79: QE LYS+ 74 - QB ALA 20 4.83 +/- 0.81 91.733% * 25.4326% (0.90 0.02 8.25) = 94.325% kept HB2 PHE 72 - QB ALA 20 8.37 +/- 0.23 4.823% * 16.0552% (0.57 0.02 0.02) = 3.131% QB CYS 50 - QB ALA 20 9.46 +/- 0.52 2.084% * 26.1780% (0.92 0.02 0.02) = 2.206% HB3 ASP- 78 - QB ALA 20 10.31 +/- 0.43 1.288% * 4.9664% (0.18 0.02 0.02) = 0.259% HB3 ASN 69 - QB ALA 20 16.80 +/- 0.21 0.072% * 27.3678% (0.97 0.02 0.02) = 0.079% Distance limit 3.97 A violated in 15 structures by 0.91 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.14, residual support = 5.33: HD2 HIS 22 - QB ALA 20 3.53 +/- 0.34 97.427% * 96.4976% (0.92 2.14 5.33) = 99.986% kept HN THR 23 - QB ALA 20 6.64 +/- 0.25 2.336% * 0.5145% (0.53 0.02 0.02) = 0.013% QE PHE 95 - QB ALA 20 10.69 +/- 0.38 0.143% * 0.4760% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 20 13.16 +/- 0.57 0.044% * 0.9693% (0.99 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 20 13.86 +/- 0.20 0.030% * 0.8771% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.35 +/- 0.66 0.008% * 0.5145% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 16.35 +/- 0.34 0.011% * 0.1509% (0.15 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 15.4: HN CYS 21 - QB ALA 20 3.40 +/- 0.06 99.944% * 99.0739% (0.95 3.66 15.37) = 100.000% kept HN LYS+ 33 - QB ALA 20 13.08 +/- 0.34 0.032% * 0.3475% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.16 +/- 0.31 0.013% * 0.1768% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 18.93 +/- 0.30 0.003% * 0.3014% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.30 +/- 0.37 0.008% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.61, residual support = 14.9: O HN ALA 20 - QB ALA 20 2.22 +/- 0.09 99.989% * 97.8674% (0.31 3.61 14.85) = 100.000% kept HN PHE 45 - QB ALA 20 10.29 +/- 0.24 0.011% * 1.2768% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 16.54 +/- 0.36 0.001% * 0.8558% (0.49 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.444, support = 0.0172, residual support = 0.0172: HB VAL 41 - HB2 CYS 21 11.00 +/- 1.06 28.359% * 9.0526% (0.65 0.02 0.02) = 43.254% kept QB LYS+ 33 - HB2 CYS 21 10.66 +/- 0.62 31.710% * 4.7734% (0.34 0.02 0.02) = 25.502% kept QB LYS+ 81 - HB2 CYS 21 11.59 +/- 0.70 20.819% * 3.1155% (0.22 0.02 0.02) = 10.928% kept HG12 ILE 103 - HB2 CYS 21 15.34 +/- 0.57 3.470% * 11.2053% (0.80 0.02 0.02) = 6.550% kept HB3 GLN 90 - HB2 CYS 21 15.80 +/- 1.60 3.469% * 3.8908% (0.28 0.02 0.02) = 2.274% HB3 PRO 52 - HB2 CYS 21 19.37 +/- 0.49 0.865% * 13.7167% (0.98 0.02 0.02) = 1.999% HB3 ASP- 105 - HB2 CYS 21 17.12 +/- 0.53 1.793% * 6.2738% (0.45 0.02 0.02) = 1.895% HB ILE 103 - HB2 CYS 21 17.90 +/- 0.41 1.365% * 7.3624% (0.53 0.02 0.02) = 1.693% QB LYS+ 106 - HB2 CYS 21 15.60 +/- 0.70 3.251% * 2.7693% (0.20 0.02 0.02) = 1.517% QB LYS+ 66 - HB2 CYS 21 17.77 +/- 0.51 1.423% * 6.2738% (0.45 0.02 0.02) = 1.504% HG2 PRO 93 - HB2 CYS 21 16.58 +/- 0.51 2.236% * 3.1155% (0.22 0.02 0.02) = 1.174% HG3 PRO 68 - HB2 CYS 21 20.68 +/- 0.86 0.584% * 7.9226% (0.57 0.02 0.02) = 0.779% HG2 ARG+ 54 - HB2 CYS 21 21.13 +/- 0.40 0.507% * 6.8115% (0.49 0.02 0.02) = 0.582% HG LEU 123 - HB2 CYS 21 25.89 +/- 0.93 0.151% * 13.7167% (0.98 0.02 0.02) = 0.350% Distance limit 4.13 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.631, support = 1.16, residual support = 1.61: QD1 LEU 73 - HB2 CYS 21 4.30 +/- 0.73 36.869% * 55.6292% (0.80 1.20 1.97) = 65.818% kept QD1 LEU 80 - HB2 CYS 21 4.19 +/- 1.38 45.431% * 13.3409% (0.22 1.03 0.91) = 19.450% kept QD2 LEU 80 - HB2 CYS 21 4.52 +/- 0.56 16.645% * 27.5552% (0.41 1.15 0.91) = 14.718% kept QG2 VAL 41 - HB2 CYS 21 7.77 +/- 0.50 0.713% * 0.4358% (0.38 0.02 0.02) = 0.010% QD2 LEU 98 - HB2 CYS 21 9.10 +/- 0.59 0.275% * 0.2585% (0.22 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 12.74 +/- 0.50 0.035% * 0.9297% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 14.43 +/- 0.61 0.016% * 1.0718% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 16.82 +/- 0.42 0.006% * 0.5205% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 15.60 +/- 0.63 0.010% * 0.2585% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.73, residual support = 28.9: O T HA CYS 21 - HB2 CYS 21 2.98 +/- 0.11 99.987% * 97.7407% (0.92 2.73 28.92) = 100.000% kept HA CYS 50 - HB2 CYS 21 15.26 +/- 0.52 0.006% * 0.4385% (0.57 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 18.54 +/- 0.48 0.002% * 0.7592% (0.98 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 17.94 +/- 0.63 0.002% * 0.5919% (0.76 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 17.31 +/- 0.58 0.003% * 0.4698% (0.61 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 2.86, residual support = 5.31: HD2 HIS 22 - HB2 CYS 21 5.26 +/- 0.80 28.266% * 72.9332% (0.92 3.49 6.35) = 52.878% kept HN THR 23 - HB2 CYS 21 4.25 +/- 0.32 71.533% * 25.6819% (0.53 2.15 4.15) = 47.121% kept QE PHE 95 - HB2 CYS 21 12.41 +/- 0.40 0.120% * 0.2206% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - HB2 CYS 21 16.09 +/- 0.61 0.024% * 0.4493% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 15.58 +/- 1.01 0.034% * 0.2385% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 17.26 +/- 0.69 0.017% * 0.4065% (0.90 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 20.26 +/- 0.31 0.006% * 0.0699% (0.15 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 28.9: O HN CYS 21 - HB2 CYS 21 2.50 +/- 0.16 99.983% * 99.0167% (0.95 3.44 28.92) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.60 +/- 0.65 0.011% * 0.3690% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.38 +/- 0.45 0.005% * 0.1878% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 16.00 +/- 0.70 0.002% * 0.1065% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 21.76 +/- 0.50 0.000% * 0.3201% (0.53 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.297, support = 0.0181, residual support = 0.0181: QB LYS+ 33 - HB3 CYS 21 9.89 +/- 0.65 47.472% * 4.7734% (0.23 0.02 0.02) = 39.730% kept HB VAL 41 - HB3 CYS 21 11.33 +/- 1.02 22.867% * 9.0526% (0.44 0.02 0.02) = 36.294% kept QB LYS+ 81 - HB3 CYS 21 12.00 +/- 0.80 16.617% * 3.1155% (0.15 0.02 0.02) = 9.077% kept HG12 ILE 103 - HB3 CYS 21 15.95 +/- 0.57 2.655% * 11.2053% (0.55 0.02 0.02) = 5.216% kept HB3 GLN 90 - HB3 CYS 21 16.88 +/- 1.57 2.176% * 3.8908% (0.19 0.02 0.02) = 1.485% HB ILE 103 - HB3 CYS 21 18.54 +/- 0.45 1.068% * 7.3624% (0.36 0.02 0.02) = 1.379% HB3 ASP- 105 - HB3 CYS 21 18.16 +/- 0.50 1.203% * 6.2738% (0.31 0.02 0.02) = 1.323% HB3 PRO 52 - HB3 CYS 21 20.91 +/- 0.46 0.525% * 13.7167% (0.67 0.02 0.02) = 1.263% QB LYS+ 66 - HB3 CYS 21 18.62 +/- 0.64 1.030% * 6.2738% (0.31 0.02 0.02) = 1.133% QB LYS+ 106 - HB3 CYS 21 16.55 +/- 0.74 2.212% * 2.7693% (0.14 0.02 0.02) = 1.074% HG3 PRO 68 - HB3 CYS 21 21.10 +/- 0.88 0.494% * 7.9226% (0.39 0.02 0.02) = 0.687% HG2 PRO 93 - HB3 CYS 21 18.16 +/- 0.51 1.240% * 3.1155% (0.15 0.02 0.02) = 0.677% HG2 ARG+ 54 - HB3 CYS 21 22.60 +/- 0.43 0.328% * 6.8115% (0.33 0.02 0.02) = 0.391% HG LEU 123 - HB3 CYS 21 27.03 +/- 0.97 0.112% * 13.7167% (0.67 0.02 0.02) = 0.269% Distance limit 4.20 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 2359 (1.49, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.596, support = 2.0, residual support = 2.73: QG2 THR 26 - HB3 CYS 21 2.78 +/- 0.52 99.553% * 95.4718% (0.60 2.00 2.73) = 99.995% kept HB2 LYS+ 74 - HB3 CYS 21 7.36 +/- 0.48 0.439% * 1.0982% (0.69 0.02 7.67) = 0.005% HB3 LEU 40 - HB3 CYS 21 16.51 +/- 1.03 0.003% * 0.6231% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 18.43 +/- 1.28 0.002% * 0.8813% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 22.87 +/- 1.39 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.44 +/- 1.08 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.25 +/- 0.94 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.99 +/- 0.52 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2360 (0.57, 2.60, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.431, support = 1.15, residual support = 1.58: QD1 LEU 73 - HB3 CYS 21 4.45 +/- 0.66 36.660% * 56.6231% (0.55 1.20 1.97) = 62.705% kept QD2 LEU 80 - HB3 CYS 21 4.42 +/- 0.88 30.371% * 24.3245% (0.28 1.00 0.91) = 22.316% kept QD1 LEU 80 - HB3 CYS 21 4.48 +/- 1.18 31.930% * 15.5156% (0.15 1.18 0.91) = 14.966% kept QG2 VAL 41 - HB3 CYS 21 8.04 +/- 0.44 0.714% * 0.4435% (0.26 0.02 0.02) = 0.010% QD2 LEU 98 - HB3 CYS 21 9.45 +/- 0.48 0.267% * 0.2631% (0.15 0.02 0.02) = 0.002% QD1 LEU 63 - HB3 CYS 21 13.78 +/- 0.58 0.028% * 0.9463% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 15.36 +/- 0.72 0.015% * 1.0909% (0.63 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 16.03 +/- 0.66 0.011% * 0.2631% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 18.01 +/- 0.48 0.005% * 0.5298% (0.31 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.37, residual support = 28.9: O HN CYS 21 - HB3 CYS 21 3.50 +/- 0.21 99.838% * 98.9951% (0.65 3.37 28.92) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.73 +/- 0.55 0.123% * 0.3771% (0.42 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 14.33 +/- 0.58 0.024% * 0.1919% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.44 +/- 0.66 0.014% * 0.1089% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 23.06 +/- 0.55 0.001% * 0.3271% (0.36 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.749, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.93 +/- 0.23 99.506% * 88.5635% (0.52 0.75 1.50) = 99.987% kept HD1 TRP 87 - HB3 CYS 21 10.34 +/- 0.50 0.319% * 2.8548% (0.63 0.02 0.02) = 0.010% HN THR 39 - HB3 CYS 21 15.62 +/- 0.64 0.028% * 2.9254% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 15.09 +/- 0.57 0.035% * 1.7508% (0.39 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 15.74 +/- 0.50 0.026% * 1.0549% (0.23 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 13.76 +/- 0.49 0.056% * 0.4185% (0.09 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.78 +/- 0.79 0.018% * 1.2714% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.23 +/- 1.29 0.012% * 1.1607% (0.26 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.443, support = 2.6, residual support = 4.81: HN THR 23 - HB3 CYS 21 3.55 +/- 0.69 89.660% * 20.8024% (0.36 1.94 4.15) = 70.001% kept HD2 HIS 22 - HB3 CYS 21 5.50 +/- 0.40 10.253% * 77.9537% (0.63 4.15 6.35) = 29.998% kept QE PHE 95 - HB3 CYS 21 13.83 +/- 0.43 0.042% * 0.1982% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 14.96 +/- 0.78 0.025% * 0.2142% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 18.04 +/- 0.77 0.010% * 0.3651% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 17.38 +/- 0.67 0.008% * 0.4035% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 21.66 +/- 0.32 0.003% * 0.0628% (0.11 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.49, residual support = 28.9: O T HA CYS 21 - HB3 CYS 21 2.39 +/- 0.10 99.998% * 97.5281% (0.63 2.49 28.92) = 100.000% kept HA CYS 50 - HB3 CYS 21 16.71 +/- 0.46 0.001% * 0.4797% (0.39 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 18.84 +/- 0.45 0.000% * 0.8306% (0.67 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 19.16 +/- 0.67 0.000% * 0.6476% (0.52 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 18.79 +/- 0.67 0.000% * 0.5140% (0.42 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.35, 3.50, 29.58 ppm): 7 chemical-shift based assignments, quality = 0.654, support = 3.19, residual support = 30.8: O HD2 HIS 22 - HB2 HIS 22 3.75 +/- 0.09 75.827% * 45.8465% (0.74 2.50 33.62) = 73.129% kept HN THR 23 - HB2 HIS 22 4.55 +/- 0.04 24.129% * 52.9390% (0.42 5.06 22.97) = 26.870% kept HD1 TRP 49 - HB2 HIS 22 14.66 +/- 1.57 0.027% * 0.3940% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 16.28 +/- 0.88 0.012% * 0.1935% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.97 +/- 0.41 0.001% * 0.3565% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.19 +/- 0.87 0.002% * 0.2091% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 22.24 +/- 1.12 0.002% * 0.0613% (0.12 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.36, 3.24, 29.58 ppm): 6 chemical-shift based assignments, quality = 0.853, support = 3.42, residual support = 32.3: O HD2 HIS 22 - HB3 HIS 22 3.44 +/- 0.47 71.213% * 73.8704% (0.95 3.11 33.62) = 88.004% kept HN THR 23 - HB3 HIS 22 4.07 +/- 0.18 28.768% * 24.9261% (0.18 5.68 22.97) = 11.996% kept HD1 TRP 49 - HB3 HIS 22 16.12 +/- 1.45 0.010% * 0.4190% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.38 +/- 0.94 0.002% * 0.4630% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.71 +/- 0.67 0.007% * 0.0774% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 22.48 +/- 0.30 0.001% * 0.2442% (0.49 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.32, residual support = 23.0: QG2 THR 23 - HB3 HIS 22 3.22 +/- 0.30 99.924% * 95.9862% (0.34 3.32 22.97) = 99.999% kept QG2 THR 77 - HB3 HIS 22 11.42 +/- 0.92 0.070% * 1.6781% (0.99 0.02 0.02) = 0.001% QB ALA 88 - HB3 HIS 22 17.74 +/- 0.46 0.004% * 1.2294% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.92 +/- 0.49 0.001% * 0.6354% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 24.00 +/- 0.49 0.001% * 0.4707% (0.28 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.2, residual support = 12.7: HN ALA 47 - HB THR 46 3.77 +/- 0.42 97.758% * 98.4506% (0.38 3.20 12.67) = 99.964% kept QD PHE 95 - HB THR 46 7.34 +/- 0.42 2.242% * 1.5494% (0.95 0.02 0.02) = 0.036% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 2.98 +/- 0.32 99.629% * 97.9705% (0.87 3.25 34.52) = 99.998% kept HN LYS+ 74 - HB THR 46 8.48 +/- 0.57 0.193% * 0.6814% (0.98 0.02 0.02) = 0.001% HN MET 92 - HB THR 46 9.08 +/- 0.43 0.169% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 14.55 +/- 0.31 0.009% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 30.69 +/- 2.60 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.365, support = 0.0189, residual support = 0.0189: HB3 LEU 80 - HB2 HIS 22 8.09 +/- 0.89 78.825% * 5.4086% (0.20 0.02 0.02) = 55.002% kept QG2 THR 77 - HB2 HIS 22 10.42 +/- 1.16 17.729% * 17.3685% (0.64 0.02 0.02) = 39.727% kept QB ALA 88 - HB2 HIS 22 17.11 +/- 0.80 0.914% * 21.6906% (0.80 0.02 0.02) = 2.557% HB2 LEU 31 - HB2 HIS 22 15.51 +/- 0.32 1.914% * 8.1407% (0.30 0.02 0.02) = 2.010% HG2 LYS+ 99 - HB2 HIS 22 24.64 +/- 0.45 0.114% * 15.7506% (0.58 0.02 0.02) = 0.232% HG2 LYS+ 38 - HB2 HIS 22 25.86 +/- 0.25 0.089% * 18.1176% (0.67 0.02 0.02) = 0.207% T HB2 LEU 63 - HB2 HIS 22 20.42 +/- 0.73 0.337% * 3.7987% (0.14 0.02 0.02) = 0.165% HG2 LYS+ 111 - HB2 HIS 22 25.74 +/- 1.37 0.079% * 9.7246% (0.36 0.02 0.02) = 0.099% Distance limit 4.35 A violated in 20 structures by 3.47 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 15.4: O HN CYS 21 - HA ALA 20 2.19 +/- 0.00 99.998% * 98.8188% (0.95 2.86 15.37) = 100.000% kept HN LYS+ 33 - HA ALA 20 14.22 +/- 0.41 0.001% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.18 +/- 0.33 0.001% * 0.2256% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 20.96 +/- 0.31 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.99 +/- 0.42 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 8.14 +/- 0.28 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.50 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.573, support = 0.02, residual support = 0.02: QG GLU- 79 - HA HIS 22 3.60 +/- 0.59 99.808% * 18.5628% (0.57 0.02 0.02) = 99.834% kept HB3 PHE 45 - HA HIS 22 10.87 +/- 0.95 0.155% * 13.7211% (0.42 0.02 0.02) = 0.114% QG GLN 32 - HA HIS 22 15.50 +/- 0.97 0.027% * 27.4474% (0.85 0.02 0.02) = 0.041% HB VAL 107 - HA HIS 22 19.04 +/- 1.10 0.006% * 26.5475% (0.82 0.02 0.02) = 0.008% QE LYS+ 112 - HA HIS 22 20.60 +/- 0.91 0.004% * 13.7211% (0.42 0.02 0.02) = 0.003% Distance limit 3.62 A violated in 7 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.578, support = 0.0194, residual support = 0.0194: HB VAL 83 - HA HIS 22 8.59 +/- 0.70 38.754% * 10.9951% (0.76 0.02 0.02) = 67.532% kept T HB2 LEU 73 - HA HIS 22 8.95 +/- 0.70 30.468% * 3.8178% (0.26 0.02 0.02) = 18.436% kept HD2 LYS+ 74 - HA HIS 22 9.09 +/- 0.84 28.380% * 2.4048% (0.17 0.02 0.02) = 10.816% kept HG3 PRO 93 - HA HIS 22 16.46 +/- 0.68 0.795% * 11.4693% (0.79 0.02 0.02) = 1.446% HB3 MET 92 - HA HIS 22 17.14 +/- 1.69 0.681% * 5.6451% (0.39 0.02 0.02) = 0.609% QD LYS+ 65 - HA HIS 22 19.86 +/- 1.02 0.263% * 9.9709% (0.69 0.02 0.02) = 0.416% QD LYS+ 102 - HA HIS 22 22.66 +/- 1.15 0.121% * 13.2516% (0.91 0.02 0.02) = 0.254% QD LYS+ 38 - HA HIS 22 23.20 +/- 0.52 0.104% * 12.6755% (0.87 0.02 0.02) = 0.209% QD LYS+ 106 - HA HIS 22 19.66 +/- 2.16 0.304% * 2.1187% (0.15 0.02 0.02) = 0.102% HB2 LYS+ 121 - HA HIS 22 25.75 +/- 1.02 0.054% * 9.4321% (0.65 0.02 0.02) = 0.081% HD2 LYS+ 111 - HA HIS 22 25.80 +/- 0.97 0.055% * 7.2243% (0.50 0.02 0.02) = 0.063% HB2 LEU 123 - HA HIS 22 30.33 +/- 0.80 0.021% * 10.9951% (0.76 0.02 0.02) = 0.036% Distance limit 3.81 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 11.04 +/- 0.27 97.843% * 67.5049% (0.39 0.02 0.02) = 98.950% kept HN LEU 40 - HA HIS 22 20.86 +/- 0.44 2.157% * 32.4951% (0.19 0.02 0.02) = 1.050% Distance limit 3.94 A violated in 20 structures by 7.09 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 4.44, residual support = 17.1: O HN VAL 24 - HA THR 23 2.30 +/- 0.09 100.000% *100.0000% (0.64 4.44 17.14) = 100.000% kept Distance limit 3.47 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): 24 chemical-shift based assignments, quality = 0.726, support = 4.79, residual support = 18.8: HN THR 23 - QG2 THR 23 2.89 +/- 0.57 95.514% * 96.7765% (0.73 4.79 18.76) = 99.985% kept HD2 HIS 22 - QG2 THR 23 5.44 +/- 0.42 2.985% * 0.4255% (0.76 0.02 22.97) = 0.014% HE3 TRP 27 - QG2 THR 23 7.93 +/- 0.73 0.260% * 0.1240% (0.22 0.02 1.77) = 0.000% HN LEU 67 - QG2 THR 39 8.53 +/- 0.54 0.232% * 0.1229% (0.22 0.02 0.02) = 0.000% HD1 TRP 49 - QB ALA 91 7.98 +/- 1.34 0.521% * 0.0525% (0.09 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 91 9.85 +/- 1.08 0.198% * 0.0402% (0.07 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 15.47 +/- 0.97 0.009% * 0.4994% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 10.37 +/- 0.73 0.075% * 0.0423% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.53 +/- 0.57 0.006% * 0.3825% (0.69 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.15 +/- 1.23 0.094% * 0.0163% (0.03 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 10.98 +/- 0.64 0.047% * 0.0276% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.35 +/- 0.32 0.015% * 0.0852% (0.15 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.23 +/- 1.08 0.006% * 0.1899% (0.34 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.16 +/- 0.97 0.001% * 0.5519% (0.99 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.54 +/- 0.67 0.006% * 0.0900% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.91 +/- 0.84 0.005% * 0.0947% (0.17 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 15.72 +/- 1.47 0.006% * 0.0447% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.53 +/- 0.44 0.006% * 0.0425% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 21.16 +/- 0.50 0.001% * 0.1548% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 14.70 +/- 0.34 0.009% * 0.0130% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 21.16 +/- 1.00 0.001% * 0.0580% (0.10 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 23.53 +/- 0.42 0.001% * 0.1112% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 20.25 +/- 0.33 0.001% * 0.0345% (0.06 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 22.02 +/- 0.96 0.001% * 0.0200% (0.04 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.84, residual support = 10.8: HB3 ASP- 86 - HA VAL 83 3.31 +/- 0.59 99.856% * 91.4944% (0.34 1.84 10.83) = 99.996% kept HG3 MET 96 - HA VAL 83 11.18 +/- 0.84 0.121% * 2.9229% (1.00 0.02 0.02) = 0.004% HG2 GLU- 29 - HA VAL 83 14.88 +/- 0.51 0.019% * 0.6507% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.19 +/- 0.77 0.003% * 2.6982% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 25.26 +/- 0.44 0.001% * 2.2338% (0.76 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.8: T HB2 ASP- 86 - HA VAL 83 2.50 +/- 0.24 99.961% * 96.7689% (0.98 2.25 10.83) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.01 +/- 0.50 0.030% * 0.7870% (0.90 0.02 0.90) = 0.000% HB2 ASN 35 - HA VAL 83 15.78 +/- 1.03 0.002% * 0.6372% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HA VAL 83 13.26 +/- 0.27 0.005% * 0.2440% (0.28 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 17.15 +/- 1.32 0.001% * 0.7027% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 25.09 +/- 0.74 0.000% * 0.8602% (0.98 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.73, residual support = 87.8: O HN VAL 83 - HA VAL 83 2.84 +/- 0.01 99.997% * 98.9832% (0.57 4.73 87.78) = 100.000% kept HN CYS 50 - HA VAL 83 18.74 +/- 0.34 0.001% * 0.7131% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 18.51 +/- 0.39 0.001% * 0.3038% (0.41 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 10.8: HN ASP- 86 - HA VAL 83 3.15 +/- 0.10 99.914% * 97.0740% (0.95 2.25 10.83) = 99.999% kept HN GLN 30 - HA VAL 83 12.20 +/- 0.61 0.032% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.48 +/- 0.47 0.045% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 15.59 +/- 0.48 0.007% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 22.92 +/- 2.65 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 26.16 +/- 1.48 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 4.31, residual support = 17.9: HD1 TRP 87 - HA VAL 83 3.60 +/- 0.11 98.839% * 97.6674% (0.73 4.31 17.91) = 99.996% kept HN TRP 27 - HA VAL 83 9.50 +/- 0.48 0.306% * 0.5899% (0.95 0.02 4.83) = 0.002% HE3 TRP 87 - HA VAL 83 8.15 +/- 0.18 0.748% * 0.1734% (0.28 0.02 17.91) = 0.001% HN ALA 91 - HA VAL 83 11.88 +/- 0.55 0.081% * 0.4034% (0.65 0.02 0.02) = 0.000% HN THR 39 - HA VAL 83 19.28 +/- 0.50 0.004% * 0.4766% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 83 16.26 +/- 1.01 0.013% * 0.1234% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 83 17.95 +/- 0.60 0.007% * 0.2127% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 83 21.49 +/- 0.42 0.002% * 0.3531% (0.57 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.39, support = 2.24, residual support = 10.0: QD2 LEU 80 - HA VAL 24 2.75 +/- 0.52 70.542% * 72.1467% (0.41 2.36 10.01) = 88.733% kept QD1 LEU 80 - HA VAL 24 3.70 +/- 1.04 29.082% * 22.2085% (0.22 1.34 10.01) = 11.261% kept QD1 LEU 73 - HA VAL 24 6.85 +/- 0.36 0.288% * 1.1915% (0.80 0.02 0.02) = 0.006% QG2 VAL 41 - HA VAL 24 9.22 +/- 0.35 0.045% * 0.5585% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 9.30 +/- 0.47 0.040% * 0.3313% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 16.58 +/- 0.46 0.001% * 1.1915% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 18.24 +/- 0.63 0.001% * 1.3736% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 17.15 +/- 0.57 0.001% * 0.3313% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 20.56 +/- 0.51 0.000% * 0.6671% (0.45 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.4: O T HB VAL 24 - HA VAL 24 2.62 +/- 0.33 99.951% * 98.4936% (1.00 3.97 63.42) = 100.000% kept QB GLN 32 - HA VAL 24 9.83 +/- 0.46 0.047% * 0.4920% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 19.09 +/- 0.65 0.001% * 0.4306% (0.87 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 24.17 +/- 0.51 0.000% * 0.4306% (0.87 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 19.93 +/- 0.46 0.001% * 0.0766% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 25.21 +/- 0.32 0.000% * 0.0766% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 24.7: T HB3 TRP 27 - HA VAL 24 3.20 +/- 0.34 99.981% * 98.1491% (1.00 3.00 24.66) = 100.000% kept HB2 PHE 97 - HA VAL 24 17.90 +/- 0.50 0.004% * 0.6500% (0.99 0.02 0.02) = 0.000% QE LYS+ 106 - HA VAL 24 17.56 +/- 1.65 0.006% * 0.4242% (0.65 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 18.19 +/- 0.50 0.004% * 0.3192% (0.49 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 18.05 +/- 0.31 0.004% * 0.2940% (0.45 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 19.71 +/- 0.69 0.002% * 0.1635% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.965, support = 4.04, residual support = 63.4: O HN VAL 24 - HA VAL 24 2.80 +/- 0.03 100.000% *100.0000% (0.97 4.04 63.42) = 100.000% kept Distance limit 3.74 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 = 0.802, support = 5.48, residual support = 28.9: O HN GLU- 25 - HA VAL 24 3.57 +/- 0.01 53.914% * 65.8682% (0.92 5.64 35.86) = 69.471% kept HN ASN 28 - HA VAL 24 3.67 +/- 0.20 46.045% * 33.8926% (0.53 5.09 13.16) = 30.529% kept HN ASP- 44 - HA VAL 24 11.84 +/- 0.39 0.041% * 0.2392% (0.95 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.11, residual support = 24.7: HN TRP 27 - HA VAL 24 3.12 +/- 0.09 99.545% * 94.7806% (0.45 3.11 24.66) = 99.994% kept HD1 TRP 87 - HA VAL 24 7.79 +/- 0.30 0.433% * 1.3485% (0.99 0.02 0.02) = 0.006% HN GLU- 36 - HA VAL 24 15.36 +/- 0.22 0.007% * 1.1802% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.25 +/- 0.25 0.004% * 1.3336% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 17.73 +/- 1.33 0.003% * 0.9346% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.98 +/- 0.77 0.006% * 0.2383% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 20.16 +/- 0.32 0.001% * 0.1841% (0.14 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2392 (1.11, 2.11, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.34, residual support = 63.4: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.988% * 96.8727% (0.98 3.34 63.42) = 100.000% kept HB3 LEU 31 - HB VAL 24 10.80 +/- 0.33 0.006% * 0.3353% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.65 +/- 0.32 0.004% * 0.0801% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 15.41 +/- 0.33 0.001% * 0.1843% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.46 +/- 0.87 0.000% * 0.4300% (0.73 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.93 +/- 0.42 0.000% * 0.2544% (0.43 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.32 +/- 0.71 0.001% * 0.0474% (0.08 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.91 +/- 0.46 0.000% * 0.1983% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.48 +/- 1.13 0.000% * 0.3503% (0.59 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.78 +/- 0.55 0.000% * 0.3434% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 28.64 +/- 1.63 0.000% * 0.5922% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.82 +/- 0.98 0.000% * 0.3116% (0.53 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.46, residual support = 63.4: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.997% * 97.9930% (1.00 3.46 63.42) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.57 +/- 0.71 0.003% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.46 +/- 0.87 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.76 +/- 1.10 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.69 +/- 0.40 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.93 +/- 0.42 0.000% * 0.0748% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 24.72 +/- 0.48 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 28.78 +/- 1.25 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.842, support = 1.83, residual support = 5.24: QG1 VAL 83 - HB VAL 24 2.90 +/- 0.71 70.190% * 39.4437% (0.87 1.50 2.32) = 62.034% kept QD2 LEU 80 - HB VAL 24 3.46 +/- 0.70 29.594% * 57.2554% (0.80 2.36 10.01) = 37.965% kept QD1 LEU 73 - HB VAL 24 8.87 +/- 0.54 0.120% * 0.2493% (0.41 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 PRO 68 12.70 +/- 0.73 0.017% * 0.3461% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.58 +/- 0.28 0.032% * 0.1474% (0.24 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.44 +/- 0.79 0.024% * 0.1512% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.44 +/- 0.41 0.012% * 0.1474% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.62 +/- 0.27 0.005% * 0.2741% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 18.67 +/- 0.77 0.001% * 0.5851% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.29 +/- 0.75 0.002% * 0.2493% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.54 +/- 0.77 0.001% * 0.2872% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 22.06 +/- 0.88 0.001% * 0.4633% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 21.64 +/- 0.57 0.001% * 0.3111% (0.51 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 20.74 +/- 0.42 0.001% * 0.0894% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 63.4: O T HA VAL 24 - HB VAL 24 2.62 +/- 0.33 89.609% * 98.7587% (0.90 3.97 63.42) = 99.993% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.08 10.388% * 0.0575% (0.10 0.02 34.93) = 0.007% HA LYS+ 38 - HB2 PRO 68 15.63 +/- 0.67 0.002% * 0.2944% (0.53 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.05 +/- 0.43 0.001% * 0.4977% (0.90 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.17 +/- 0.51 0.000% * 0.2944% (0.53 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.76 +/- 0.90 0.000% * 0.0972% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.34, residual support = 63.4: O T HB VAL 24 - QG1 VAL 24 2.11 +/- 0.02 99.987% * 97.6593% (0.92 3.34 63.42) = 100.000% kept QB GLN 32 - QG1 VAL 24 9.60 +/- 0.50 0.012% * 0.6118% (0.97 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 17.97 +/- 0.71 0.000% * 0.4101% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 17.59 +/- 1.04 0.000% * 0.1957% (0.31 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 22.78 +/- 0.55 0.000% * 0.6283% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.49 +/- 1.18 0.000% * 0.1581% (0.25 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 22.97 +/- 0.86 0.000% * 0.1957% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 25.48 +/- 2.55 0.000% * 0.1411% (0.22 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 5.95, residual support = 33.8: HN GLU- 25 - HB VAL 24 3.64 +/- 0.65 50.190% * 70.2681% (0.53 5.87 35.86) = 73.119% kept O HN ASN 69 - HB2 PRO 68 3.70 +/- 0.31 45.661% * 28.3565% (0.20 6.18 28.24) = 26.845% kept HN ASN 28 - HB VAL 24 5.38 +/- 0.20 4.125% * 0.4201% (0.92 0.02 13.16) = 0.036% HN ASP- 44 - HB VAL 24 13.84 +/- 0.92 0.018% * 0.2576% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.98 +/- 0.50 0.004% * 0.1524% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.42 +/- 0.47 0.001% * 0.2485% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.94 +/- 0.59 0.000% * 0.1552% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.78 +/- 0.54 0.000% * 0.1416% (0.31 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.37, residual support = 63.4: O HN VAL 24 - HB VAL 24 2.54 +/- 0.12 100.000% * 99.7303% (0.38 4.37 63.42) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.20 +/- 0.54 0.000% * 0.2697% (0.22 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.79, residual support = 63.4: HN VAL 24 - QG1 VAL 24 1.95 +/- 0.09 100.000% *100.0000% (0.73 3.79 63.42) = 100.000% kept Distance limit 3.46 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 = 0.411, support = 5.93, residual support = 125.3: O HN GLU- 25 - HB2 GLU- 25 2.62 +/- 0.47 98.617% * 98.4845% (0.41 5.93 125.31) = 99.989% kept HN ASN 28 - HB2 GLU- 25 5.76 +/- 0.11 1.380% * 0.7915% (0.98 0.02 4.49) = 0.011% HN ASP- 44 - HB2 GLU- 25 16.14 +/- 0.32 0.003% * 0.3620% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.53 +/- 0.63 0.000% * 0.3620% (0.45 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.411, support = 5.93, residual support = 125.3: O HN GLU- 25 - HB3 GLU- 25 2.66 +/- 0.67 97.915% * 98.4845% (0.41 5.93 125.31) = 99.983% kept HN ASN 28 - HB3 GLU- 25 5.82 +/- 0.16 2.081% * 0.7915% (0.98 0.02 4.49) = 0.017% HN ASP- 44 - HB3 GLU- 25 16.53 +/- 0.31 0.004% * 0.3620% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.88 +/- 0.69 0.000% * 0.3620% (0.45 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.25, residual support = 27.4: HN THR 26 - HB3 GLU- 25 3.19 +/- 0.21 99.997% * 98.7439% (0.34 5.25 27.40) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.85 +/- 0.80 0.002% * 0.8424% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.39 +/- 0.39 0.000% * 0.4137% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 1.6, residual support = 1.59: HN SER 85 - HA SER 82 3.73 +/- 0.05 97.669% * 86.3414% (0.26 1.60 1.59) = 99.951% kept HN GLN 32 - HA GLU- 25 8.43 +/- 0.16 0.732% * 4.1618% (1.00 0.02 0.02) = 0.036% HN LEU 80 - HA SER 82 7.79 +/- 0.27 1.210% * 0.4161% (0.10 0.02 0.11) = 0.006% HN LEU 80 - HA GLU- 25 10.09 +/- 0.25 0.253% * 1.2845% (0.31 0.02 0.02) = 0.004% HN ALA 34 - HA GLU- 25 12.15 +/- 0.19 0.082% * 1.7110% (0.41 0.02 0.02) = 0.002% HN SER 85 - HA GLU- 25 14.04 +/- 0.41 0.035% * 3.3325% (0.80 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 17.12 +/- 0.77 0.011% * 1.3482% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 19.97 +/- 0.63 0.004% * 0.5543% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 20.77 +/- 0.43 0.003% * 0.2080% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 25.51 +/- 0.38 0.001% * 0.6422% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.493, support = 5.51, residual support = 107.9: O HN GLU- 25 - HA GLU- 25 2.72 +/- 0.02 87.617% * 45.3588% (0.41 5.93 125.31) = 85.625% kept HN ASN 28 - HA GLU- 25 3.78 +/- 0.09 12.349% * 54.0322% (0.98 2.96 4.49) = 14.375% kept HN ASN 28 - HA SER 82 12.30 +/- 0.55 0.011% * 0.1181% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 11.24 +/- 0.57 0.018% * 0.0495% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 15.78 +/- 0.37 0.002% * 0.1667% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 15.73 +/- 0.31 0.002% * 0.0540% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.95 +/- 0.45 0.000% * 0.1667% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 29.14 +/- 0.38 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2405 (7.59, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.528, support = 1.93, residual support = 4.54: HD21 ASN 28 - HA GLU- 25 3.70 +/- 0.31 80.064% * 47.4078% (0.61 1.38 4.49) = 80.775% kept HN ALA 84 - HA SER 82 4.75 +/- 0.11 19.250% * 46.9173% (0.20 4.22 4.78) = 19.220% kept HE21 GLN 32 - HA GLU- 25 10.32 +/- 1.34 0.328% * 0.2522% (0.22 0.02 0.02) = 0.002% HN ALA 84 - HA GLU- 25 11.86 +/- 0.32 0.081% * 0.6871% (0.61 0.02 0.02) = 0.001% HZ2 TRP 87 - HA GLU- 25 11.85 +/- 0.51 0.082% * 0.4657% (0.41 0.02 0.02) = 0.001% HD21 ASN 28 - HA SER 82 11.89 +/- 0.90 0.103% * 0.2226% (0.20 0.02 0.02) = 0.000% HZ2 TRP 87 - HA SER 82 11.81 +/- 0.32 0.081% * 0.1509% (0.13 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 24.84 +/- 0.35 0.001% * 1.1228% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 27.16 +/- 0.36 0.001% * 1.0716% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 21.29 +/- 0.44 0.002% * 0.2226% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.00 +/- 0.44 0.001% * 0.3471% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 27.06 +/- 0.54 0.001% * 0.6871% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.98 +/- 1.94 0.004% * 0.0817% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 25.80 +/- 0.30 0.001% * 0.3637% (0.32 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.17, residual support = 4.49: HB2 ASN 28 - HA GLU- 25 3.22 +/- 0.27 97.039% * 91.2576% (0.99 1.17 4.49) = 99.987% kept HB2 ASP- 86 - HA SER 82 6.00 +/- 0.24 2.714% * 0.3694% (0.24 0.02 0.02) = 0.011% QE LYS+ 33 - HA GLU- 25 12.22 +/- 1.75 0.053% * 1.5670% (1.00 0.02 0.02) = 0.001% HB2 ASP- 86 - HA GLU- 25 12.33 +/- 0.53 0.036% * 1.1404% (0.73 0.02 0.02) = 0.000% HB2 ASN 35 - HA GLU- 25 13.37 +/- 0.81 0.023% * 0.5894% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 11.96 +/- 0.40 0.043% * 0.3086% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 13.32 +/- 0.62 0.021% * 0.5042% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 16.39 +/- 0.57 0.006% * 0.9525% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 13.92 +/- 0.34 0.017% * 0.3108% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.91 +/- 0.32 0.043% * 0.1007% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 24.63 +/- 0.92 0.001% * 1.4497% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.87 +/- 1.38 0.002% * 0.5076% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.32 +/- 1.07 0.002% * 0.1909% (0.12 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 24.10 +/- 0.90 0.001% * 0.2125% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 27.77 +/- 0.73 0.000% * 0.4696% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 30.05 +/- 0.79 0.000% * 0.0689% (0.04 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.293, support = 0.0187, residual support = 3.98: QB ALA 84 - HA SER 82 5.10 +/- 0.10 80.880% * 2.6264% (0.32 0.02 4.78) = 83.114% kept HB2 LEU 31 - HA GLU- 25 8.17 +/- 0.35 4.924% * 2.7903% (0.34 0.02 0.02) = 5.375% kept HB3 LEU 80 - HA SER 82 7.36 +/- 0.58 10.178% * 1.2898% (0.16 0.02 0.11) = 5.137% kept HB3 LEU 80 - HA GLU- 25 10.02 +/- 0.96 1.656% * 3.9817% (0.49 0.02 0.02) = 2.580% QB ALA 84 - HA GLU- 25 11.77 +/- 0.23 0.548% * 8.1077% (0.99 0.02 0.02) = 1.738% HB3 LEU 73 - HA GLU- 25 11.40 +/- 0.44 0.673% * 3.3630% (0.41 0.02 0.02) = 0.885% HG3 LYS+ 33 - HA GLU- 25 13.03 +/- 1.59 0.440% * 2.2744% (0.28 0.02 0.02) = 0.392% HG LEU 98 - HA GLU- 25 15.91 +/- 0.57 0.090% * 7.7381% (0.95 0.02 0.02) = 0.272% HB3 ASP- 44 - HA GLU- 25 19.05 +/- 0.41 0.030% * 5.9400% (0.73 0.02 0.02) = 0.070% HG LEU 98 - HA SER 82 16.58 +/- 0.50 0.071% * 2.5067% (0.31 0.02 0.02) = 0.070% HB2 LEU 31 - HA SER 82 14.93 +/- 0.67 0.137% * 0.9039% (0.11 0.02 0.02) = 0.049% HB VAL 42 - HA GLU- 25 18.34 +/- 0.63 0.039% * 2.7903% (0.34 0.02 0.02) = 0.042% HB3 PRO 93 - HA SER 82 18.18 +/- 0.26 0.040% * 2.6440% (0.32 0.02 0.02) = 0.041% HB3 LEU 73 - HA SER 82 16.06 +/- 0.50 0.086% * 1.0894% (0.13 0.02 0.02) = 0.037% HB3 PRO 93 - HA GLU- 25 22.91 +/- 0.53 0.010% * 8.1620% (1.00 0.02 0.02) = 0.032% HB3 ASP- 44 - HA SER 82 18.10 +/- 0.31 0.041% * 1.9242% (0.24 0.02 0.02) = 0.031% HG3 LYS+ 106 - HA GLU- 25 22.11 +/- 1.22 0.013% * 5.2918% (0.65 0.02 0.02) = 0.027% HG3 LYS+ 106 - HA SER 82 18.64 +/- 0.92 0.036% * 1.7142% (0.21 0.02 0.02) = 0.024% HG3 LYS+ 102 - HA GLU- 25 21.80 +/- 1.28 0.015% * 3.6674% (0.45 0.02 0.02) = 0.021% HB2 LEU 63 - HA GLU- 25 23.36 +/- 0.63 0.009% * 4.9615% (0.61 0.02 0.02) = 0.017% HB VAL 42 - HA SER 82 20.48 +/- 0.35 0.020% * 0.9039% (0.11 0.02 0.02) = 0.007% HG3 LYS+ 102 - HA SER 82 21.75 +/- 1.14 0.014% * 1.1880% (0.15 0.02 0.02) = 0.007% QB ALA 124 - HA GLU- 25 29.49 +/- 0.87 0.002% * 7.0957% (0.87 0.02 0.02) = 0.006% HG3 LYS+ 65 - HA GLU- 25 26.14 +/- 0.90 0.005% * 2.7903% (0.34 0.02 0.02) = 0.005% HB2 LEU 63 - HA SER 82 24.22 +/- 0.50 0.007% * 1.6072% (0.20 0.02 0.02) = 0.005% HG3 LYS+ 33 - HA SER 82 22.20 +/- 1.28 0.013% * 0.7368% (0.09 0.02 0.02) = 0.004% HG2 LYS+ 111 - HA SER 82 22.12 +/- 0.77 0.012% * 0.7368% (0.09 0.02 0.02) = 0.004% HB2 LYS+ 112 - HA GLU- 25 32.42 +/- 0.59 0.001% * 4.3037% (0.53 0.02 0.02) = 0.002% HG2 LYS+ 111 - HA GLU- 25 29.23 +/- 0.78 0.002% * 2.2744% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA SER 82 27.42 +/- 0.47 0.003% * 1.3942% (0.17 0.02 0.02) = 0.002% QB ALA 124 - HA SER 82 31.10 +/- 0.73 0.002% * 2.2986% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 29.60 +/- 0.96 0.002% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 0.0174, residual support = 0.0174: QG2 VAL 108 - HA SER 82 14.65 +/- 0.71 65.421% * 7.4304% (0.30 0.02 0.02) = 52.400% kept QG2 VAL 108 - HA GLU- 25 20.67 +/- 0.72 8.305% * 22.9376% (0.92 0.02 0.02) = 20.535% kept HB2 LEU 104 - HA GLU- 25 21.67 +/- 0.71 6.454% * 19.8967% (0.80 0.02 0.02) = 13.843% kept HB2 LEU 104 - HA SER 82 22.05 +/- 0.39 5.756% * 6.4453% (0.26 0.02 0.02) = 3.999% QD1 ILE 119 - HA GLU- 25 24.90 +/- 0.46 2.745% * 12.0948% (0.49 0.02 0.02) = 3.578% HG LEU 63 - HA GLU- 25 24.94 +/- 1.00 2.846% * 5.5320% (0.22 0.02 0.02) = 1.697% QD1 ILE 119 - HA SER 82 23.66 +/- 0.21 3.716% * 3.9180% (0.16 0.02 0.02) = 1.569% HG3 LYS+ 112 - HA GLU- 25 31.76 +/- 0.74 0.640% * 15.0711% (0.61 0.02 0.02) = 1.039% HG3 LYS+ 112 - HA SER 82 27.17 +/- 0.59 1.630% * 4.8821% (0.20 0.02 0.02) = 0.858% HG LEU 63 - HA SER 82 25.37 +/- 0.53 2.488% * 1.7920% (0.07 0.02 0.02) = 0.481% Distance limit 4.39 A violated in 20 structures by 9.76 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.228, support = 1.28, residual support = 3.69: HB2 GLU- 29 - HA THR 26 2.04 +/- 0.11 98.565% * 17.5036% (0.22 1.14 2.20) = 94.058% kept HB2 GLU- 25 - HA THR 26 4.37 +/- 0.51 1.432% * 76.0916% (0.31 3.57 27.40) = 5.942% kept HB3 ASP- 76 - HA THR 26 13.99 +/- 0.72 0.001% * 1.2398% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.17 +/- 1.65 0.001% * 0.5683% (0.41 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.63 +/- 0.40 0.001% * 1.2398% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 18.53 +/- 0.97 0.000% * 1.3077% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 17.83 +/- 0.49 0.000% * 0.6729% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.26 +/- 0.62 0.000% * 0.9496% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 24.80 +/- 1.62 0.000% * 0.4267% (0.31 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.1, residual support = 27.5: O HN THR 26 - HA THR 26 2.84 +/- 0.02 99.994% * 98.3975% (0.34 4.10 27.46) = 100.000% kept HN LEU 71 - HA THR 26 14.53 +/- 0.47 0.006% * 1.0747% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.14 +/- 0.35 0.000% * 0.5278% (0.38 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2411 (8.32, 4.15, 66.74 ppm): 6 chemical-shift based assignments, quality = 0.452, support = 1.41, residual support = 3.7: HN GLU- 29 - HA THR 26 3.15 +/- 0.12 85.614% * 14.0033% (0.22 0.98 2.20) = 50.511% kept HN GLN 30 - HA THR 26 4.27 +/- 0.18 14.371% * 81.7367% (0.69 1.85 5.24) = 49.488% kept HN GLU- 14 - HA THR 26 16.12 +/- 1.57 0.006% * 1.2582% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.83 +/- 0.38 0.005% * 0.7785% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 17.80 +/- 0.59 0.003% * 1.0721% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 23.13 +/- 2.40 0.001% * 1.1511% (0.90 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 13.8: HN THR 23 - HB THR 26 3.35 +/- 0.19 97.489% * 91.7939% (0.38 2.25 13.84) = 99.940% kept HD2 HIS 22 - HB THR 26 6.45 +/- 0.72 2.488% * 2.1548% (0.99 0.02 0.02) = 0.060% HD21 ASN 35 - HB THR 26 15.12 +/- 0.77 0.013% * 1.4934% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 19.71 +/- 0.64 0.003% * 2.1548% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.09 +/- 0.37 0.006% * 0.7416% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 20.90 +/- 0.32 0.002% * 1.6615% (0.76 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.37, residual support = 20.1: HN TRP 27 - HB THR 26 2.92 +/- 0.16 99.966% * 97.4839% (0.84 3.37 20.07) = 100.000% kept HD1 TRP 87 - HB THR 26 12.25 +/- 0.37 0.019% * 0.6008% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.23 +/- 0.24 0.005% * 0.3371% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 16.90 +/- 0.33 0.003% * 0.6212% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 16.14 +/- 0.42 0.004% * 0.1213% (0.18 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.38 +/- 0.77 0.001% * 0.3371% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.07 +/- 0.32 0.001% * 0.2848% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 20.02 +/- 1.45 0.001% * 0.2138% (0.31 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.05, residual support = 27.5: O HN THR 26 - HB THR 26 2.17 +/- 0.07 99.999% * 99.8101% (0.80 4.05 27.46) = 100.000% kept HN LEU 71 - HB THR 26 15.17 +/- 0.48 0.001% * 0.1899% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 0.749, residual support = 2.73: HA CYS 21 - QG2 THR 26 2.54 +/- 0.29 99.207% * 81.7100% (0.18 0.75 2.73) = 99.899% kept HA ALA 20 - QG2 THR 26 5.80 +/- 0.28 0.748% * 10.7923% (0.87 0.02 0.02) = 0.100% HA LEU 71 - QG2 THR 26 9.57 +/- 0.47 0.043% * 1.9197% (0.15 0.02 0.02) = 0.001% HA LYS+ 102 - QG2 THR 26 16.87 +/- 0.52 0.001% * 5.5780% (0.45 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.843, support = 0.0186, residual support = 0.0186: HB2 GLU- 14 - QG2 THR 26 10.62 +/- 1.17 72.825% * 18.7520% (0.92 0.02 0.02) = 80.136% kept HG2 MET 11 - QG2 THR 26 17.90 +/- 2.52 6.603% * 19.2160% (0.95 0.02 0.02) = 7.446% kept HB2 PRO 93 - QG2 THR 26 15.60 +/- 0.52 7.392% * 12.3210% (0.61 0.02 0.02) = 5.344% kept HG3 PRO 52 - QG2 THR 26 17.83 +/- 0.42 3.356% * 17.6208% (0.87 0.02 0.02) = 3.470% HG2 PRO 58 - QG2 THR 26 19.79 +/- 0.30 1.747% * 17.6208% (0.87 0.02 0.02) = 1.806% HB2 PRO 68 - QG2 THR 26 16.19 +/- 0.59 5.887% * 3.1343% (0.15 0.02 0.02) = 1.083% HB VAL 108 - QG2 THR 26 20.92 +/- 0.45 1.290% * 5.0653% (0.25 0.02 0.02) = 0.384% HB2 ARG+ 54 - QG2 THR 26 22.11 +/- 0.46 0.901% * 6.2698% (0.31 0.02 0.02) = 0.331% Distance limit 3.79 A violated in 20 structures by 6.41 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 5.24: T HG2 GLN 30 - QG2 THR 26 2.83 +/- 0.39 99.551% * 95.2595% (0.99 0.75 5.24) = 99.988% kept HB3 ASN 28 - QG2 THR 26 7.24 +/- 0.32 0.446% * 2.4734% (0.97 0.02 0.02) = 0.012% QE LYS+ 121 - QG2 THR 26 18.98 +/- 1.02 0.002% * 1.5545% (0.61 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 19.65 +/- 0.82 0.001% * 0.7126% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 2.17, residual support = 9.0: QD2 LEU 80 - HB3 TRP 27 3.61 +/- 0.75 53.392% * 49.4594% (0.80 2.34 5.59) = 65.209% kept QD1 LEU 73 - HB3 TRP 27 4.22 +/- 0.54 28.790% * 48.8784% (1.00 1.85 15.42) = 34.750% kept QG1 VAL 83 - HB3 TRP 27 4.52 +/- 0.69 17.783% * 0.0926% (0.18 0.02 4.83) = 0.041% QD1 LEU 63 - HB3 TRP 27 14.14 +/- 0.64 0.014% * 0.5289% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 15.11 +/- 0.72 0.010% * 0.2994% (0.57 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 15.74 +/- 0.80 0.008% * 0.2994% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.35 +/- 0.65 0.003% * 0.4418% (0.84 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 24.7: T HA VAL 24 - HB3 TRP 27 3.20 +/- 0.34 99.531% * 98.9044% (0.76 3.00 24.66) = 99.999% kept HA VAL 83 - HB3 TRP 27 7.98 +/- 0.61 0.452% * 0.1168% (0.14 0.02 4.83) = 0.001% T HA LYS+ 38 - HB3 TRP 27 16.29 +/- 0.42 0.007% * 0.8457% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 15.28 +/- 0.61 0.010% * 0.1331% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 24.7: HA VAL 24 - HB2 TRP 27 2.01 +/- 0.09 99.999% * 99.1878% (0.97 3.00 24.66) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.50 +/- 0.31 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 18.45 +/- 0.52 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 22.52 +/- 0.69 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2422 (0.59, 3.56, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.862, support = 2.28, residual support = 6.37: QD2 LEU 80 - HB2 TRP 27 3.70 +/- 0.61 48.245% * 45.0258% (0.98 2.41 5.59) = 72.336% kept QG1 VAL 83 - HB2 TRP 27 3.81 +/- 0.58 44.971% * 12.2204% (0.38 1.71 4.83) = 18.300% kept QD1 LEU 73 - HB2 TRP 27 5.30 +/- 0.40 6.759% * 41.5972% (0.90 2.43 15.42) = 9.363% kept QD1 LEU 63 - HB2 TRP 27 15.42 +/- 0.54 0.009% * 0.3421% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 15.75 +/- 0.58 0.008% * 0.3186% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.64 +/- 0.58 0.002% * 0.3781% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.98 +/- 0.73 0.005% * 0.1177% (0.31 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 2.83, residual support = 15.5: QD1 LEU 31 - HA ASN 28 3.31 +/- 0.23 100.000% *100.0000% (0.76 2.83 15.47) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 5.09, residual support = 89.2: O T HA GLU- 29 - HG3 GLU- 29 2.92 +/- 0.25 99.811% * 93.9595% (0.22 5.09 89.23) = 99.999% kept T HA LYS+ 33 - HG3 GLU- 29 9.40 +/- 0.61 0.153% * 0.5662% (0.34 0.02 0.02) = 0.001% HB2 SER 37 - HG3 GLU- 29 13.72 +/- 1.13 0.015% * 1.6019% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.44 +/- 0.85 0.004% * 1.0738% (0.65 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.64 +/- 0.98 0.008% * 0.3285% (0.20 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.42 +/- 1.02 0.002% * 1.1402% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 14.68 +/- 0.88 0.007% * 0.2561% (0.15 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 30.85 +/- 0.85 0.000% * 1.0738% (0.65 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 97.2: O HD1 TRP 27 - HB2 TRP 27 2.66 +/- 0.04 98.650% * 98.5334% (0.98 3.66 97.23) = 99.993% kept HE21 GLN 30 - HB2 TRP 27 5.70 +/- 0.67 1.348% * 0.5075% (0.92 0.02 0.02) = 0.007% QD PHE 59 - HB2 TRP 27 18.29 +/- 0.49 0.001% * 0.5389% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 23.85 +/- 0.43 0.000% * 0.4202% (0.76 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.27, residual support = 97.2: O HN TRP 27 - HB2 TRP 27 2.22 +/- 0.11 99.930% * 98.1974% (0.76 5.27 97.23) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 7.72 +/- 0.32 0.060% * 0.4500% (0.92 0.02 6.25) = 0.000% HN GLU- 36 - HB2 TRP 27 13.70 +/- 0.26 0.002% * 0.2760% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.37 +/- 0.21 0.001% * 0.4611% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 11.65 +/- 0.36 0.005% * 0.0660% (0.14 0.02 6.25) = 0.000% HN LYS+ 102 - HB2 TRP 27 16.30 +/- 1.38 0.001% * 0.1829% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HB2 TRP 27 16.33 +/- 0.72 0.001% * 0.2004% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 18.99 +/- 0.51 0.000% * 0.1663% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.29, residual support = 44.2: HN ASN 28 - HB2 TRP 27 2.63 +/- 0.13 96.925% * 99.5397% (0.92 5.29 44.24) = 99.998% kept HN GLU- 25 - HB2 TRP 27 4.73 +/- 0.12 3.051% * 0.0628% (0.15 0.02 0.02) = 0.002% HN ASP- 44 - HB2 TRP 27 10.73 +/- 0.52 0.024% * 0.0713% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 20.65 +/- 0.48 0.000% * 0.3262% (0.80 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.09, residual support = 97.2: O HE3 TRP 27 - HB3 TRP 27 2.68 +/- 0.12 95.215% * 97.4725% (0.76 4.09 97.23) = 99.969% kept HN THR 23 - HB3 TRP 27 4.55 +/- 0.33 4.620% * 0.6106% (0.98 0.02 1.77) = 0.030% HD2 HIS 22 - HB3 TRP 27 8.03 +/- 0.80 0.159% * 0.1387% (0.22 0.02 0.02) = 0.000% QE PHE 95 - HB3 TRP 27 14.34 +/- 0.57 0.004% * 0.6174% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 19.25 +/- 0.62 0.001% * 0.4279% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 18.04 +/- 0.43 0.001% * 0.2125% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 22.23 +/- 0.48 0.000% * 0.5203% (0.84 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.979, support = 4.08, residual support = 97.1: O HD1 TRP 27 - HB3 TRP 27 3.76 +/- 0.06 74.215% * 98.6868% (0.98 4.09 97.23) = 99.840% kept HE21 GLN 30 - HB3 TRP 27 4.56 +/- 0.45 25.774% * 0.4544% (0.92 0.02 0.02) = 0.160% QD PHE 59 - HB3 TRP 27 16.87 +/- 0.55 0.009% * 0.4825% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 22.69 +/- 0.33 0.002% * 0.3762% (0.76 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.57, residual support = 97.2: O HN TRP 27 - HB3 TRP 27 2.76 +/- 0.17 99.713% * 98.2933% (0.76 5.57 97.23) = 99.999% kept HD1 TRP 87 - HB3 TRP 27 7.58 +/- 0.30 0.244% * 0.4260% (0.92 0.02 6.25) = 0.001% HN THR 39 - HB3 TRP 27 14.95 +/- 0.37 0.004% * 0.4366% (0.95 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 13.91 +/- 0.16 0.006% * 0.2613% (0.57 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 11.26 +/- 0.37 0.024% * 0.0625% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB3 TRP 27 15.60 +/- 0.68 0.003% * 0.1897% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.11 +/- 1.40 0.003% * 0.1732% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 17.29 +/- 0.54 0.002% * 0.1574% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 5.76, residual support = 44.2: HN ASN 28 - HB3 TRP 27 3.96 +/- 0.05 99.993% * 99.4711% (0.65 5.76 44.24) = 100.000% kept HN ASN 69 - HB3 TRP 27 19.45 +/- 0.65 0.007% * 0.5289% (0.99 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 2.49, residual support = 15.5: HN LEU 31 - HA ASN 28 3.16 +/- 0.16 99.914% * 93.1378% (0.22 2.49 15.47) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.29 +/- 0.20 0.030% * 3.2974% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.13 +/- 0.21 0.055% * 0.5891% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 22.61 +/- 0.43 0.001% * 0.9353% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 26.75 +/- 0.43 0.000% * 2.0404% (0.61 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.34, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 4.12, residual support = 6.61: HN GLN 30 - HA ASN 28 4.11 +/- 0.07 97.753% * 92.9506% (0.18 4.12 6.62) = 99.983% kept HN ASN 35 - HA ASN 28 7.83 +/- 0.19 2.111% * 0.5729% (0.22 0.02 0.02) = 0.013% HN LYS+ 99 - HA ASN 28 12.74 +/- 0.64 0.117% * 2.3756% (0.92 0.02 0.02) = 0.003% HN GLU- 14 - HA ASN 28 19.01 +/- 1.66 0.012% * 1.8687% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASN 28 21.14 +/- 2.99 0.007% * 2.2322% (0.87 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.03, residual support = 89.1: O HN ASN 28 - HB2 ASN 28 2.42 +/- 0.33 99.978% * 99.2363% (0.65 6.03 89.13) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.82 +/- 0.87 0.020% * 0.1024% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 17.06 +/- 0.52 0.001% * 0.1569% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.97 +/- 0.44 0.000% * 0.5044% (0.99 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.23, residual support = 89.1: O HD22 ASN 28 - HB3 ASN 28 3.66 +/- 0.21 99.990% * 99.8429% (0.98 3.23 89.13) = 100.000% kept QE PHE 72 - HB3 ASN 28 17.18 +/- 0.39 0.010% * 0.1571% (0.25 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.23, residual support = 89.1: O HD21 ASN 28 - HB3 ASN 28 2.74 +/- 0.34 99.898% * 98.5303% (0.87 3.23 89.13) = 99.999% kept HZ2 TRP 87 - HB3 ASN 28 9.20 +/- 0.51 0.097% * 0.6888% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HB3 ASN 28 15.44 +/- 0.46 0.004% * 0.4827% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 23.76 +/- 0.39 0.000% * 0.1752% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 27.35 +/- 0.76 0.000% * 0.1231% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.48, support = 5.41, residual support = 28.3: HN GLU- 29 - HB3 ASN 28 3.50 +/- 0.23 92.483% * 52.5330% (0.45 5.63 29.84) = 93.368% kept HN GLN 30 - HB3 ASN 28 5.33 +/- 0.16 7.458% * 46.2670% (0.92 2.41 6.62) = 6.631% kept HN ASP- 86 - HB3 ASN 28 13.22 +/- 0.83 0.036% * 0.3613% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASN 28 14.90 +/- 0.78 0.018% * 0.2358% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 20.01 +/- 1.86 0.003% * 0.3335% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 23.61 +/- 2.96 0.001% * 0.2694% (0.65 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 89.1: O HN ASN 28 - HB3 ASN 28 3.28 +/- 0.52 98.499% * 99.5985% (0.92 6.07 89.13) = 99.999% kept HN GLU- 25 - HB3 ASN 28 6.62 +/- 0.78 1.488% * 0.0548% (0.15 0.02 4.49) = 0.001% HN ASP- 44 - HB3 ASN 28 15.25 +/- 0.58 0.012% * 0.0622% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 21.75 +/- 0.50 0.001% * 0.2845% (0.80 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.361, support = 0.0192, residual support = 6.35: HN GLN 30 - HB2 ASN 28 5.06 +/- 0.16 93.475% * 7.8959% (0.38 0.02 6.62) = 96.059% kept HN LYS+ 99 - HB2 ASN 35 9.42 +/- 0.61 2.411% * 6.5298% (0.31 0.02 0.02) = 2.049% HN GLN 30 - HB2 ASN 35 9.02 +/- 0.89 3.498% * 2.4562% (0.12 0.02 0.02) = 1.118% HN LYS+ 99 - HB2 ASN 28 15.68 +/- 0.63 0.111% * 20.9915% (1.00 0.02 0.02) = 0.303% HN ASP- 86 - HB2 ASN 28 13.08 +/- 0.46 0.325% * 6.4934% (0.31 0.02 0.02) = 0.275% HN GLU- 14 - HB2 ASN 28 19.79 +/- 1.80 0.031% * 19.9013% (0.95 0.02 0.02) = 0.081% HN GLU- 14 - HB2 ASN 35 18.52 +/- 1.93 0.050% * 6.1907% (0.29 0.02 0.02) = 0.040% HE1 HIS 122 - HB2 ASN 35 19.96 +/- 3.37 0.037% * 6.5298% (0.31 0.02 0.02) = 0.032% HE1 HIS 122 - HB2 ASN 28 23.83 +/- 2.87 0.011% * 20.9915% (1.00 0.02 0.02) = 0.030% HN ASP- 86 - HB2 ASN 35 17.90 +/- 0.94 0.050% * 2.0199% (0.10 0.02 0.02) = 0.013% Distance limit 3.51 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.27, residual support = 89.1: O HD21 ASN 28 - HB2 ASN 28 2.50 +/- 0.44 99.850% * 97.5910% (0.61 3.27 89.13) = 99.999% kept HZ2 TRP 87 - HB2 ASN 28 9.62 +/- 0.48 0.054% * 0.7877% (0.80 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 10.17 +/- 0.78 0.064% * 0.2450% (0.25 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 11.32 +/- 0.77 0.024% * 0.1856% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 15.20 +/- 0.38 0.004% * 0.9081% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.54 +/- 0.77 0.004% * 0.2825% (0.29 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 1 structures by 0.01 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.61, residual support = 23.5: O HN GLN 30 - HA GLU- 29 3.58 +/- 0.02 96.317% * 96.2805% (0.49 5.61 23.54) = 99.996% kept HN GLN 30 - HA GLN 32 6.80 +/- 0.10 2.069% * 0.0769% (0.11 0.02 1.50) = 0.002% HN GLN 30 - HA LYS+ 33 7.31 +/- 0.22 1.349% * 0.0941% (0.13 0.02 0.84) = 0.001% HN LYS+ 99 - HA GLN 32 11.40 +/- 0.54 0.097% * 0.1524% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.35 +/- 2.01 0.015% * 0.6990% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.77 +/- 2.09 0.054% * 0.1917% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.53 +/- 0.55 0.015% * 0.6806% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 12.87 +/- 0.39 0.046% * 0.1867% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.68 +/- 0.41 0.010% * 0.2899% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.96 +/- 1.96 0.008% * 0.1566% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.99 +/- 2.80 0.002% * 0.6990% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 20.25 +/- 2.89 0.004% * 0.1917% (0.27 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.00 +/- 0.65 0.009% * 0.0649% (0.09 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 21.22 +/- 3.23 0.003% * 0.1566% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.46 +/- 0.59 0.003% * 0.0795% (0.11 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 19 structures by 0.14 A, kept and volume modified. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.74, residual support = 71.5: O HN GLU- 29 - HB2 GLU- 29 2.20 +/- 0.05 85.258% * 31.5482% (0.41 5.76 89.23) = 72.950% kept HN GLN 30 - HB2 GLU- 29 2.98 +/- 0.16 14.740% * 67.6623% (0.90 5.66 23.54) = 27.050% kept HN GLU- 14 - HB2 GLU- 29 15.43 +/- 1.74 0.001% * 0.2225% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.29 +/- 0.36 0.001% * 0.2225% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 16.60 +/- 0.54 0.000% * 0.1616% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 22.55 +/- 2.50 0.000% * 0.1830% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.706, support = 5.08, residual support = 49.4: HN GLN 30 - HB3 GLU- 29 3.55 +/- 0.22 47.275% * 62.2594% (0.90 4.58 23.54) = 60.627% kept O HN GLU- 29 - HB3 GLU- 29 3.47 +/- 0.04 52.456% * 36.4401% (0.41 5.84 89.23) = 39.373% kept HN GLN 30 - QB GLU- 36 9.55 +/- 0.27 0.124% * 0.0843% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.40 +/- 1.87 0.016% * 0.2534% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.53 +/- 0.29 0.069% * 0.0386% (0.13 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 11.83 +/- 0.34 0.034% * 0.0570% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.69 +/- 1.84 0.014% * 0.0785% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 16.73 +/- 0.52 0.004% * 0.1840% (0.61 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.79 +/- 0.37 0.003% * 0.2534% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.66 +/- 2.51 0.001% * 0.2084% (0.69 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 19.63 +/- 2.74 0.002% * 0.0646% (0.21 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.01 +/- 0.51 0.001% * 0.0785% (0.26 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.943, support = 4.36, residual support = 88.9: O T HG2 GLU- 29 - HB3 GLU- 29 2.56 +/- 0.07 43.998% * 94.0107% (0.99 4.36 89.23) = 94.955% kept O T HG2 GLU- 36 - QB GLU- 36 2.46 +/- 0.08 55.975% * 3.9257% (0.04 4.31 83.61) = 5.044% kept T HG2 GLU- 29 - QB GLU- 36 9.80 +/- 0.49 0.015% * 0.1335% (0.31 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 10.92 +/- 1.30 0.009% * 0.0588% (0.14 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 17.07 +/- 0.56 0.001% * 0.4309% (0.99 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 18.92 +/- 0.40 0.000% * 0.2461% (0.57 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.68 +/- 0.71 0.000% * 0.1209% (0.28 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.54 +/- 0.71 0.000% * 0.1335% (0.31 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.70 +/- 0.62 0.001% * 0.0374% (0.09 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.77 +/- 0.69 0.000% * 0.2986% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.00 +/- 0.94 0.000% * 0.2461% (0.57 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 22.06 +/- 0.35 0.000% * 0.0763% (0.18 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.05 +/- 0.63 0.000% * 0.0860% (0.20 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 23.98 +/- 0.65 0.000% * 0.0925% (0.21 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 25.68 +/- 0.70 0.000% * 0.0763% (0.18 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 22.21 +/- 0.50 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 0.616, residual support = 0.837: QD LYS+ 33 - HA GLN 30 4.08 +/- 0.39 99.919% * 90.4515% (0.95 0.62 0.84) = 99.999% kept HD2 LYS+ 74 - HA GLN 30 14.21 +/- 0.48 0.065% * 1.1653% (0.38 0.02 0.02) = 0.001% QB ALA 57 - HA GLN 30 18.38 +/- 0.48 0.014% * 2.1327% (0.69 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 30 27.36 +/- 0.61 0.001% * 2.9370% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA GLN 30 29.35 +/- 0.79 0.001% * 2.2545% (0.73 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 30 29.46 +/- 0.83 0.001% * 1.0591% (0.34 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 6 structures by 0.15 A, kept. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: QD1 LEU 71 - HA GLN 30 4.00 +/- 0.79 99.953% * 8.2693% (0.15 0.02 0.02) = 99.883% kept HB3 LEU 104 - HA GLN 30 17.22 +/- 0.54 0.025% * 22.0331% (0.41 0.02 0.02) = 0.067% QD2 LEU 123 - HA GLN 30 23.05 +/- 0.60 0.005% * 48.0646% (0.90 0.02 0.02) = 0.029% QD1 LEU 123 - HA GLN 30 20.72 +/- 0.74 0.010% * 8.2693% (0.15 0.02 0.02) = 0.010% HG3 LYS+ 121 - HA GLN 30 22.60 +/- 0.78 0.006% * 13.3638% (0.25 0.02 0.02) = 0.010% Distance limit 4.33 A violated in 5 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.44, residual support = 160.7: O HN GLN 30 - HA GLN 30 2.84 +/- 0.01 97.568% * 99.0048% (0.98 6.44 160.66) = 99.996% kept HN GLU- 29 - HA GLN 30 5.26 +/- 0.06 2.401% * 0.1775% (0.57 0.02 23.54) = 0.004% HN GLU- 14 - HA GLN 30 12.88 +/- 1.73 0.017% * 0.2154% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 13.14 +/- 0.52 0.010% * 0.1406% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.23 +/- 0.57 0.002% * 0.2967% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.80 +/- 2.69 0.002% * 0.1650% (0.53 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.98, support = 6.53, residual support = 160.7: O HN GLN 30 - HB2 GLN 30 3.53 +/- 0.12 96.756% * 99.0182% (0.98 6.53 160.66) = 99.994% kept HN GLU- 29 - HB2 GLN 30 6.27 +/- 0.21 3.103% * 0.1751% (0.57 0.02 23.54) = 0.006% HN GLU- 14 - HB2 GLN 30 12.90 +/- 1.31 0.054% * 0.2125% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 12.12 +/- 0.63 0.065% * 0.1387% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 16.15 +/- 0.76 0.011% * 0.2926% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.79 +/- 2.64 0.012% * 0.1628% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.87, residual support = 160.7: O HN GLN 30 - HB3 GLN 30 2.59 +/- 0.28 98.389% * 98.4304% (0.65 6.87 160.66) = 99.998% kept HN GLU- 29 - HB3 GLN 30 5.17 +/- 0.29 1.587% * 0.0876% (0.20 0.02 23.54) = 0.001% HN LYS+ 99 - HB3 GLN 30 12.01 +/- 0.55 0.013% * 0.3840% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLN 30 14.39 +/- 1.26 0.005% * 0.4388% (0.99 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 14.65 +/- 0.66 0.004% * 0.2506% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 17.41 +/- 2.65 0.002% * 0.4086% (0.92 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.4, residual support = 160.7: HN GLN 30 - HG2 GLN 30 2.19 +/- 0.24 98.103% * 98.5407% (0.65 7.40 160.66) = 99.998% kept HN GLU- 29 - HG2 GLN 30 4.28 +/- 0.21 1.892% * 0.0814% (0.20 0.02 23.54) = 0.002% HN GLU- 14 - HG2 GLN 30 13.72 +/- 1.57 0.003% * 0.4079% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 14.44 +/- 0.60 0.001% * 0.3570% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 15.68 +/- 0.93 0.001% * 0.2330% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 19.22 +/- 2.46 0.000% * 0.3799% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.45, residual support = 160.7: O HE21 GLN 30 - HG2 GLN 30 3.27 +/- 0.50 98.855% * 98.6297% (0.87 4.45 160.66) = 99.994% kept HD1 TRP 27 - HG2 GLN 30 7.41 +/- 0.64 1.140% * 0.5097% (1.00 0.02 0.02) = 0.006% QD PHE 59 - HG2 GLN 30 17.96 +/- 0.63 0.005% * 0.5097% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 26.74 +/- 0.58 0.000% * 0.3509% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.6, residual support = 160.6: O HE21 GLN 30 - HG3 GLN 30 3.87 +/- 0.36 95.459% * 97.7036% (0.87 3.60 160.66) = 99.990% kept HD1 TRP 27 - HG3 GLN 30 8.72 +/- 0.92 1.079% * 0.6239% (1.00 0.02 0.02) = 0.007% QD PHE 59 - HB2 LYS+ 111 8.76 +/- 0.56 0.867% * 0.1254% (0.20 0.02 0.02) = 0.001% QD PHE 59 - HB2 PRO 93 7.68 +/- 0.30 1.719% * 0.0486% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 8.86 +/- 0.33 0.780% * 0.0335% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.67 +/- 0.62 0.011% * 0.6239% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 14.06 +/- 0.81 0.049% * 0.0863% (0.14 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 16.26 +/- 0.94 0.021% * 0.0423% (0.07 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 17.96 +/- 0.51 0.011% * 0.0486% (0.08 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 27.24 +/- 0.61 0.001% * 0.4295% (0.69 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 23.54 +/- 0.75 0.002% * 0.1090% (0.17 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 24.36 +/- 0.70 0.002% * 0.1254% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.03 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.32, residual support = 160.7: HN GLN 30 - HG3 GLN 30 3.22 +/- 0.60 96.105% * 97.7458% (0.65 6.32 160.66) = 99.996% kept HN GLU- 29 - HG3 GLN 30 5.53 +/- 0.73 3.765% * 0.0946% (0.20 0.02 23.54) = 0.004% HN GLU- 14 - HG3 GLN 30 12.37 +/- 1.88 0.061% * 0.4738% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 14.33 +/- 0.62 0.017% * 0.4147% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 18.50 +/- 2.53 0.005% * 0.4413% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 16.87 +/- 1.11 0.006% * 0.2707% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.56 +/- 0.58 0.011% * 0.0887% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.25 +/- 0.56 0.008% * 0.0344% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.73 +/- 0.38 0.010% * 0.0211% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.37 +/- 0.54 0.002% * 0.0834% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 20.44 +/- 0.47 0.002% * 0.0544% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 20.02 +/- 0.29 0.002% * 0.0323% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 20.13 +/- 0.60 0.002% * 0.0241% (0.05 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 26.83 +/- 0.56 0.000% * 0.0622% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 25.65 +/- 0.64 0.001% * 0.0369% (0.08 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.92 +/- 0.67 0.000% * 0.0952% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 21.35 +/- 0.61 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.39 +/- 0.63 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.174, support = 4.78, residual support = 41.8: HG LEU 31 - HB3 GLN 30 4.21 +/- 0.30 44.891% * 79.6919% (0.15 5.81 51.41) = 79.616% kept QD2 LEU 73 - HB3 GLN 30 4.01 +/- 0.87 55.100% * 16.6222% (0.25 0.75 4.29) = 20.383% kept T QD1 ILE 56 - HB3 GLN 30 18.51 +/- 0.31 0.005% * 0.8653% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 21.18 +/- 0.89 0.002% * 1.7424% (0.98 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 22.06 +/- 0.56 0.002% * 1.0782% (0.61 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.78, residual support = 4.29: QD1 LEU 73 - HB3 GLN 30 2.22 +/- 0.23 99.881% * 96.4694% (0.87 2.78 4.29) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 8.14 +/- 0.70 0.058% * 0.7930% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 GLN 30 8.40 +/- 0.72 0.052% * 0.3289% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 12.42 +/- 0.57 0.004% * 0.6940% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 13.10 +/- 0.47 0.003% * 0.6940% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 14.11 +/- 0.78 0.002% * 0.2224% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.06 +/- 0.42 0.000% * 0.7983% (1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.82, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 21.42 +/- 0.64 22.068% * 54.6388% (0.97 0.02 0.02) = 45.849% kept HG3 LYS+ 121 - HB2 GLN 30 20.81 +/- 0.91 26.651% * 36.6255% (0.65 0.02 0.02) = 37.117% kept QD1 ILE 56 - HB2 GLN 30 18.61 +/- 0.43 51.281% * 8.7356% (0.15 0.02 0.02) = 17.034% kept Distance limit 3.79 A violated in 20 structures by 12.85 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.24, residual support = 4.29: QD1 LEU 73 - HB2 GLN 30 2.51 +/- 0.37 99.881% * 92.4064% (0.87 1.24 4.29) = 99.998% kept QD2 LEU 80 - HB2 GLN 30 9.29 +/- 0.69 0.055% * 1.7055% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB2 GLN 30 9.76 +/- 0.78 0.039% * 0.7074% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 12.11 +/- 0.62 0.011% * 1.4926% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.81 +/- 0.60 0.007% * 1.4926% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.64 +/- 0.87 0.005% * 0.4784% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 17.90 +/- 0.43 0.001% * 1.7169% (1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.78, residual support = 160.7: O T HA GLN 30 - HG3 GLN 30 2.70 +/- 0.31 98.336% * 95.9223% (0.65 4.78 160.66) = 99.999% kept HB THR 39 - HG3 GLN 30 9.73 +/- 0.76 0.057% * 0.4745% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 9.70 +/- 0.65 0.055% * 0.3766% (0.61 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 PRO 93 6.75 +/- 0.32 0.489% * 0.0351% (0.06 0.02 4.48) = 0.000% HB2 CYS 53 - HB2 PRO 93 6.29 +/- 0.49 0.826% * 0.0121% (0.02 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 13.28 +/- 1.97 0.012% * 0.4972% (0.80 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 8.56 +/- 0.35 0.125% * 0.0311% (0.05 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 15.97 +/- 1.28 0.005% * 0.6154% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.66 +/- 0.46 0.060% * 0.0293% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 13.21 +/- 0.47 0.009% * 0.0757% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 14.36 +/- 0.50 0.005% * 0.0906% (0.15 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 19.16 +/- 0.86 0.001% * 0.3766% (0.61 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.85 +/- 0.40 0.011% * 0.0121% (0.02 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 15.30 +/- 0.27 0.004% * 0.0311% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 24.65 +/- 0.70 0.000% * 0.4509% (0.73 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.63 +/- 0.60 0.000% * 0.1548% (0.25 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 21.85 +/- 0.70 0.000% * 0.1548% (0.25 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.41 +/- 0.41 0.001% * 0.0480% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 25.28 +/- 0.54 0.000% * 0.1237% (0.20 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 21.05 +/- 0.71 0.001% * 0.0313% (0.05 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.31 +/- 0.73 0.000% * 0.0954% (0.15 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 22.13 +/- 0.55 0.000% * 0.0370% (0.06 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.27 +/- 0.61 0.000% * 0.0807% (0.13 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 24.54 +/- 1.34 0.000% * 0.0387% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.00 +/- 0.89 0.000% * 0.0757% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 24.46 +/- 0.71 0.000% * 0.0293% (0.05 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 30.01 +/- 1.39 0.000% * 0.0999% (0.16 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.27, residual support = 14.4: HZ2 TRP 27 - QD1 LEU 31 2.17 +/- 0.10 99.998% * 99.7203% (0.87 1.27 14.37) = 100.000% kept HZ PHE 72 - QD1 LEU 31 12.95 +/- 0.31 0.002% * 0.2797% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.24: HZ2 TRP 87 - QD1 LEU 31 2.73 +/- 0.24 98.807% * 90.2723% (0.76 0.75 2.24) = 99.965% kept HD21 ASN 28 - QD1 LEU 31 6.10 +/- 0.44 1.021% * 2.9077% (0.92 0.02 15.47) = 0.033% HN ALA 84 - QD1 LEU 31 8.55 +/- 0.53 0.113% * 0.8758% (0.28 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 31 9.78 +/- 0.42 0.053% * 0.6234% (0.20 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 31 16.04 +/- 0.30 0.003% * 2.4073% (0.76 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 19.22 +/- 0.38 0.001% * 2.0377% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.32 +/- 0.47 0.002% * 0.8758% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.823, support = 0.0199, residual support = 0.0199: HN ALA 88 - QD1 LEU 31 9.84 +/- 0.40 54.954% * 52.6698% (0.97 0.02 0.02) = 77.412% kept HN ASP- 105 - QD1 LEU 31 10.21 +/- 0.40 44.452% * 18.6164% (0.34 0.02 0.02) = 22.132% kept HN PHE 55 - QD1 LEU 31 20.91 +/- 0.40 0.594% * 28.7138% (0.53 0.02 0.02) = 0.456% Distance limit 4.61 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.65, residual support = 232.7: HN LEU 31 - HG LEU 31 2.58 +/- 0.33 99.966% * 99.1361% (0.67 7.65 232.73) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.17 +/- 0.55 0.033% * 0.2007% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 20.44 +/- 0.63 0.001% * 0.2783% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 25.11 +/- 0.42 0.000% * 0.3075% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 25.23 +/- 0.45 0.000% * 0.0774% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.15, residual support = 232.7: O HN LEU 31 - HB3 LEU 31 3.53 +/- 0.02 99.646% * 98.2491% (0.34 7.15 232.73) = 99.997% kept HN LYS+ 38 - HB3 LEU 31 9.06 +/- 0.24 0.352% * 0.8039% (1.00 0.02 0.02) = 0.003% HN ASP- 62 - HB3 LEU 31 21.63 +/- 0.44 0.002% * 0.3312% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 27.18 +/- 0.45 0.000% * 0.6158% (0.76 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 45.4: HN GLN 32 - HB3 LEU 31 3.63 +/- 0.11 91.608% * 98.9386% (0.76 5.91 45.44) = 99.966% kept HN ALA 34 - HB3 LEU 31 5.43 +/- 0.10 8.349% * 0.3658% (0.84 0.02 3.51) = 0.034% HN LEU 80 - HB3 LEU 31 14.77 +/- 0.33 0.021% * 0.3180% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 14.73 +/- 0.57 0.022% * 0.1644% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 25.06 +/- 0.41 0.001% * 0.2132% (0.49 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.55, residual support = 15.5: T HA ASN 28 - HB2 LEU 31 2.45 +/- 0.26 99.717% * 94.9277% (0.73 2.55 15.47) = 99.997% kept HA1 GLY 101 - HB2 LEU 31 9.18 +/- 2.26 0.102% * 1.0179% (0.99 0.02 0.02) = 0.001% T HA ALA 34 - HB2 LEU 31 8.01 +/- 0.09 0.097% * 0.9211% (0.90 0.02 3.51) = 0.001% HA THR 26 - HB2 LEU 31 8.11 +/- 0.22 0.085% * 0.7849% (0.76 0.02 0.02) = 0.001% HA LEU 115 - HB2 LEU 31 22.32 +/- 0.42 0.000% * 0.7849% (0.76 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.11 +/- 0.56 0.000% * 1.0179% (0.99 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 23.86 +/- 0.42 0.000% * 0.1585% (0.15 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 28.25 +/- 0.48 0.000% * 0.2287% (0.22 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 27.87 +/- 0.71 0.000% * 0.1585% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2467 (7.88, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.15, residual support = 232.7: O HN LEU 31 - HB2 LEU 31 2.47 +/- 0.11 99.976% * 98.2491% (0.34 7.15 232.73) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 10.01 +/- 0.19 0.023% * 0.8039% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 22.06 +/- 0.44 0.000% * 0.3312% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 27.24 +/- 0.42 0.000% * 0.6158% (0.76 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 45.4: HN GLN 32 - HB2 LEU 31 2.61 +/- 0.12 98.980% * 98.9386% (0.76 5.91 45.44) = 99.996% kept HN ALA 34 - HB2 LEU 31 5.63 +/- 0.05 1.011% * 0.3658% (0.84 0.02 3.51) = 0.004% HN LEU 80 - HB2 LEU 31 13.84 +/- 0.32 0.005% * 0.3180% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 14.56 +/- 0.53 0.003% * 0.1644% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 25.07 +/- 0.39 0.000% * 0.2132% (0.49 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.15, residual support = 232.7: O HN LEU 31 - HA LEU 31 2.76 +/- 0.01 99.817% * 98.2491% (0.34 7.15 232.73) = 99.999% kept HN LYS+ 38 - HA LEU 31 7.89 +/- 0.16 0.182% * 0.8039% (1.00 0.02 0.02) = 0.001% HN ASP- 62 - HA LEU 31 19.83 +/- 0.40 0.001% * 0.3312% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 26.29 +/- 0.34 0.000% * 0.6158% (0.76 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 4.67, residual support = 34.4: O HN GLN 32 - HA LEU 31 3.62 +/- 0.01 38.681% * 81.0933% (0.76 5.91 45.44) = 73.618% kept HN ALA 34 - HA LEU 31 3.35 +/- 0.09 61.306% * 18.3365% (0.84 1.22 3.51) = 26.382% kept HN LEU 80 - HA LEU 31 15.16 +/- 0.30 0.007% * 0.2607% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 15.89 +/- 0.49 0.006% * 0.1347% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 24.33 +/- 0.31 0.000% * 0.1747% (0.49 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.463, support = 0.019, residual support = 1.18: QD1 LEU 73 - HA LEU 31 4.32 +/- 0.29 97.089% * 10.4319% (0.49 0.02 1.23) = 95.198% kept QG1 VAL 83 - HA LEU 31 8.94 +/- 0.56 1.409% * 17.1611% (0.80 0.02 0.02) = 2.272% QD1 LEU 104 - HA LEU 31 10.34 +/- 0.49 0.592% * 21.2420% (0.99 0.02 0.02) = 1.182% QD2 LEU 80 - HA LEU 31 10.20 +/- 0.75 0.667% * 18.5904% (0.87 0.02 0.02) = 1.166% QD1 LEU 63 - HA LEU 31 13.52 +/- 0.48 0.109% * 10.4319% (0.49 0.02 0.02) = 0.107% QG2 ILE 89 - HA LEU 31 13.36 +/- 0.36 0.117% * 4.2413% (0.20 0.02 0.02) = 0.047% QD2 LEU 115 - HA LEU 31 18.50 +/- 0.36 0.017% * 17.9012% (0.84 0.02 0.02) = 0.028% Distance limit 4.16 A violated in 16 structures by 0.23 A, eliminated. Peak unassigned. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.21, residual support = 17.9: HD1 TRP 87 - QG2 VAL 83 1.81 +/- 0.07 99.832% * 95.6771% (0.53 3.21 17.91) = 99.999% kept HN TRP 27 - QG2 VAL 83 6.18 +/- 0.28 0.071% * 1.1341% (1.00 0.02 4.83) = 0.001% HE3 TRP 87 - QG2 VAL 83 5.84 +/- 0.11 0.090% * 0.5084% (0.45 0.02 17.91) = 0.000% HN ALA 91 - QG2 VAL 83 9.65 +/- 0.53 0.005% * 0.9472% (0.84 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.04 +/- 0.34 0.000% * 0.6421% (0.57 0.02 0.02) = 0.000% HN ALA 61 - QG2 VAL 83 15.48 +/- 0.35 0.000% * 0.8667% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 13.37 +/- 0.37 0.001% * 0.2244% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 14.60 +/- 0.41 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.42 A violated in 20 structures by 11.18 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 0.0194, residual support = 0.0194: QD PHE 59 - QG2 VAL 42 7.03 +/- 0.40 76.406% * 17.5479% (0.39 0.02 0.02) = 66.463% kept HE21 GLN 30 - QG2 VAL 42 9.03 +/- 1.11 20.610% * 30.1124% (0.67 0.02 0.02) = 30.765% kept HD1 TRP 27 - QG2 VAL 42 12.23 +/- 0.52 2.778% * 17.5479% (0.39 0.02 0.02) = 2.416% HH2 TRP 49 - QG2 VAL 42 18.80 +/- 0.62 0.206% * 34.7918% (0.77 0.02 0.02) = 0.356% Distance limit 3.64 A violated in 20 structures by 3.09 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.768, support = 0.324, residual support = 1.46: QD2 LEU 40 - QG2 VAL 42 3.04 +/- 0.97 62.877% * 78.6713% (0.79 0.34 1.51) = 96.706% kept QD1 LEU 67 - QG2 VAL 42 3.34 +/- 0.61 33.835% * 4.7225% (0.80 0.02 0.02) = 3.124% QD2 LEU 71 - QG2 VAL 42 6.56 +/- 0.49 1.954% * 2.3038% (0.39 0.02 2.46) = 0.088% QG2 ILE 103 - QG2 VAL 42 7.20 +/- 1.05 0.333% * 4.6911% (0.79 0.02 0.02) = 0.031% HG3 LYS+ 74 - QG2 VAL 42 10.00 +/- 1.23 0.294% * 4.4773% (0.76 0.02 0.02) = 0.026% T HB VAL 75 - QG2 VAL 42 9.54 +/- 0.92 0.283% * 2.3038% (0.39 0.02 0.02) = 0.013% QD1 ILE 103 - QG2 VAL 42 8.08 +/- 0.72 0.280% * 1.7764% (0.30 0.02 0.02) = 0.010% QG2 ILE 119 - QG2 VAL 42 8.61 +/- 0.45 0.146% * 1.0537% (0.18 0.02 0.02) = 0.003% Distance limit 3.33 A violated in 5 structures by 0.33 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.0, residual support = 14.4: T HZ2 TRP 27 - QD2 LEU 31 3.07 +/- 0.17 83.386% * 99.9662% (0.99 4.00 14.37) = 99.993% kept T HZ2 TRP 27 - QG2 VAL 43 4.21 +/- 0.62 16.614% * 0.0338% (0.07 0.02 8.36) = 0.007% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 51.4: HE22 GLN 30 - QD2 LEU 31 3.85 +/- 0.05 82.828% * 99.1229% (0.90 3.20 51.41) = 99.991% kept HE22 GLN 30 - QG2 VAL 43 5.22 +/- 0.62 17.039% * 0.0419% (0.06 0.02 0.02) = 0.009% HD22 ASN 69 - QD2 LEU 31 13.63 +/- 1.10 0.050% * 0.4464% (0.65 0.02 0.02) = 0.000% HN TRP 49 - QD2 LEU 31 18.53 +/- 0.37 0.007% * 0.3359% (0.49 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.57 +/- 0.40 0.044% * 0.0227% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.39 +/- 0.73 0.033% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.499, support = 3.0, residual support = 60.1: O T HA VAL 43 - QG2 VAL 43 2.21 +/- 0.24 99.658% * 97.5800% (0.50 3.00 60.07) = 99.999% kept T HA VAL 43 - QD2 LEU 31 6.28 +/- 0.32 0.281% * 0.1867% (0.14 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 8.25 +/- 0.90 0.042% * 0.8879% (0.68 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.15 +/- 0.44 0.013% * 0.2548% (0.20 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.74 +/- 0.41 0.002% * 0.8475% (0.65 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.43 +/- 0.25 0.004% * 0.2432% (0.19 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.498, support = 1.41, residual support = 8.35: HZ3 TRP 27 - QG2 VAL 43 2.25 +/- 0.46 86.074% * 99.5951% (0.50 1.41 8.36) = 99.934% kept T HZ3 TRP 27 - QD2 LEU 31 3.33 +/- 0.27 13.926% * 0.4049% (0.14 0.02 14.37) = 0.066% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.41, residual support = 44.3: HN GLN 32 - QG GLN 32 3.24 +/- 0.68 94.735% * 99.2604% (0.92 4.41 44.34) = 99.994% kept HN ALA 34 - QG GLN 32 5.86 +/- 0.33 5.250% * 0.1085% (0.22 0.02 0.02) = 0.006% HN SER 85 - QG GLN 32 17.21 +/- 1.41 0.005% * 0.4705% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 16.02 +/- 1.20 0.008% * 0.0752% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.46 +/- 0.92 0.002% * 0.0854% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 44.3: O HN GLN 32 - QB GLN 32 2.18 +/- 0.12 99.348% * 99.2570% (0.92 4.39 44.34) = 99.999% kept HN ALA 34 - QB GLN 32 5.07 +/- 0.08 0.651% * 0.1090% (0.22 0.02 0.02) = 0.001% HN SER 85 - QB GLN 32 16.89 +/- 0.65 0.000% * 0.4726% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.26 +/- 0.45 0.001% * 0.0756% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.81 +/- 0.42 0.000% * 0.0858% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2484 (8.32, 4.00, 59.42 ppm): 18 chemical-shift based assignments, quality = 0.209, support = 5.94, residual support = 68.1: O HN GLU- 29 - HA GLU- 29 2.74 +/- 0.02 82.622% * 28.0749% (0.14 6.10 89.23) = 67.778% kept O HN GLN 30 - HA GLU- 29 3.58 +/- 0.02 16.457% * 66.9924% (0.36 5.61 23.54) = 32.214% kept HN GLN 30 - HA GLN 32 6.80 +/- 0.10 0.354% * 0.3670% (0.55 0.02 1.50) = 0.004% HN GLN 30 - HA LYS+ 33 7.31 +/- 0.22 0.231% * 0.3777% (0.57 0.02 0.84) = 0.003% HN GLU- 29 - HA GLN 32 7.41 +/- 0.18 0.213% * 0.1415% (0.21 0.02 0.02) = 0.001% HN GLU- 29 - HA LYS+ 33 8.81 +/- 0.39 0.077% * 0.1456% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 11.40 +/- 0.54 0.017% * 0.3328% (0.50 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.77 +/- 2.09 0.009% * 0.4354% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 12.87 +/- 0.39 0.008% * 0.3425% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.35 +/- 2.01 0.003% * 0.2753% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.96 +/- 1.96 0.001% * 0.4231% (0.63 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.53 +/- 0.55 0.003% * 0.2166% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.00 +/- 0.65 0.001% * 0.3328% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.68 +/- 0.41 0.002% * 0.2166% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 20.25 +/- 2.89 0.001% * 0.3777% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 21.22 +/- 3.23 0.001% * 0.3670% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.46 +/- 0.59 0.000% * 0.3425% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.99 +/- 2.80 0.000% * 0.2388% (0.36 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.389, support = 4.19, residual support = 44.3: O HN GLN 32 - HA GLN 32 2.75 +/- 0.02 86.161% * 95.8508% (0.39 4.20 44.34) = 99.947% kept HN GLN 32 - HA GLU- 29 3.81 +/- 0.09 12.074% * 0.2973% (0.25 0.02 0.02) = 0.043% HN GLN 32 - HA LYS+ 33 5.25 +/- 0.05 1.759% * 0.4700% (0.40 0.02 12.35) = 0.010% HN SER 85 - HA GLN 32 18.68 +/- 0.60 0.001% * 0.7448% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 29 17.67 +/- 0.36 0.001% * 0.4847% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 21.80 +/- 0.55 0.000% * 0.7664% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.56 +/- 0.39 0.000% * 0.3927% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.74 +/- 0.27 0.000% * 0.4041% (0.34 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 21.07 +/- 0.28 0.000% * 0.2556% (0.22 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.90 +/- 0.22 0.001% * 0.0810% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 20.94 +/- 0.36 0.000% * 0.1245% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.52 +/- 0.32 0.000% * 0.1281% (0.11 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.8, residual support = 154.4: O HN LYS+ 33 - HA LYS+ 33 2.85 +/- 0.00 75.755% * 98.6046% (0.69 5.80 154.39) = 99.971% kept O HN LYS+ 33 - HA GLN 32 3.56 +/- 0.01 20.028% * 0.0875% (0.18 0.02 12.35) = 0.023% HN LYS+ 33 - HA GLU- 29 4.71 +/- 0.35 4.197% * 0.0950% (0.19 0.02 0.02) = 0.005% HN CYS 21 - HA GLU- 29 12.27 +/- 0.35 0.012% * 0.1240% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.50 +/- 0.39 0.003% * 0.4441% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 15.59 +/- 0.41 0.003% * 0.1142% (0.23 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 22.02 +/- 0.46 0.000% * 0.1235% (0.25 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 25.91 +/- 0.30 0.000% * 0.2220% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 19.20 +/- 0.36 0.001% * 0.0345% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.16 +/- 0.54 0.001% * 0.0318% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 26.15 +/- 0.37 0.000% * 0.0571% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 27.81 +/- 0.40 0.000% * 0.0620% (0.13 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.425, support = 0.0191, residual support = 0.0191: HE3 TRP 27 - QB LYS+ 33 8.95 +/- 0.32 89.743% * 5.4417% (0.14 0.02 0.02) = 58.601% kept QD PHE 60 - QB LYS+ 33 13.81 +/- 0.41 6.920% * 37.1179% (0.92 0.02 0.02) = 30.821% kept HN LYS+ 81 - QB LYS+ 33 18.18 +/- 0.64 1.309% * 39.4132% (0.98 0.02 0.02) = 6.191% kept HN LYS+ 66 - QB LYS+ 33 16.98 +/- 0.59 2.028% * 18.0271% (0.45 0.02 0.02) = 4.387% Distance limit 4.01 A violated in 20 structures by 4.81 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.79, residual support = 154.4: O HN LYS+ 33 - QB LYS+ 33 2.19 +/- 0.27 99.995% * 99.7353% (0.97 5.79 154.39) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.81 +/- 0.39 0.005% * 0.2022% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 22.26 +/- 0.46 0.000% * 0.0625% (0.18 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.94, residual support = 47.4: HN ALA 34 - QB LYS+ 33 2.73 +/- 0.15 94.679% * 99.1442% (0.92 5.94 47.39) = 99.987% kept HN GLN 32 - QB LYS+ 33 4.54 +/- 0.28 5.317% * 0.2339% (0.65 0.02 12.35) = 0.013% HN LEU 80 - QB LYS+ 33 16.19 +/- 0.44 0.002% * 0.3020% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 18.53 +/- 0.57 0.001% * 0.1005% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 24.43 +/- 0.35 0.000% * 0.2193% (0.61 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 10.50 +/- 0.75 84.943% * 8.4971% (0.20 0.02 0.02) = 63.329% kept HN ILE 103 - QB LYS+ 33 15.25 +/- 0.34 9.618% * 24.3087% (0.57 0.02 0.02) = 20.513% kept HN SER 82 - QB LYS+ 33 18.09 +/- 0.73 3.629% * 34.3809% (0.80 0.02 0.02) = 10.948% kept HN GLN 90 - QB LYS+ 33 20.26 +/- 1.04 1.810% * 32.8133% (0.76 0.02 0.02) = 5.210% kept Distance limit 4.20 A violated in 20 structures by 6.01 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.525, support = 5.62, residual support = 154.1: O HA LYS+ 33 - HG2 LYS+ 33 3.84 +/- 0.02 71.425% * 94.3373% (0.53 5.63 154.39) = 99.816% kept HB2 SER 37 - HG2 LYS+ 33 5.18 +/- 1.11 20.786% * 0.5323% (0.84 0.02 0.02) = 0.164% HA GLU- 29 - HG2 LYS+ 33 7.04 +/- 0.80 2.829% * 0.2392% (0.38 0.02 0.02) = 0.010% HB2 SER 82 - QG LYS+ 81 6.38 +/- 0.59 4.217% * 0.0848% (0.13 0.02 11.88) = 0.005% HA VAL 70 - HG2 LYS+ 33 9.23 +/- 1.29 0.484% * 0.5323% (0.84 0.02 0.02) = 0.004% HA VAL 18 - HG2 LYS+ 33 11.45 +/- 0.72 0.108% * 0.2174% (0.34 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 33 12.39 +/- 0.98 0.069% * 0.3102% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 15.41 +/- 0.70 0.018% * 0.3229% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 16.70 +/- 0.64 0.011% * 0.3229% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.89 +/- 0.26 0.010% * 0.1145% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 20.40 +/- 0.93 0.003% * 0.3229% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.25 +/- 0.32 0.009% * 0.1041% (0.16 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 18.50 +/- 1.12 0.006% * 0.1318% (0.21 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 20.43 +/- 1.02 0.003% * 0.1772% (0.28 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.16 +/- 0.96 0.003% * 0.2034% (0.32 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.46 +/- 1.38 0.005% * 0.1075% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.29 +/- 0.26 0.002% * 0.2549% (0.40 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.82 +/- 1.13 0.001% * 0.5323% (0.84 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 21.90 +/- 0.89 0.002% * 0.1881% (0.30 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.35 +/- 0.46 0.002% * 0.1605% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 23.52 +/- 0.77 0.001% * 0.2549% (0.40 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.66 +/- 1.24 0.002% * 0.1451% (0.23 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 23.73 +/- 0.57 0.001% * 0.2549% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.47 +/- 0.43 0.001% * 0.1485% (0.23 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 0.02, residual support = 111.7: T QD1 ILE 56 - QG2 ILE 56 3.24 +/- 0.02 99.803% * 28.4642% (0.98 0.02 111.83) = 99.874% kept QD2 LEU 73 - QG2 ILE 56 10.14 +/- 0.93 0.128% * 23.2528% (0.80 0.02 0.02) = 0.105% HG3 LYS+ 121 - QG2 ILE 56 14.64 +/- 0.74 0.013% * 21.0868% (0.73 0.02 0.02) = 0.009% HG LEU 31 - QG2 ILE 56 16.25 +/- 0.40 0.006% * 18.7856% (0.65 0.02 0.02) = 0.004% T QG1 VAL 41 - QG2 ILE 56 12.93 +/- 0.26 0.025% * 4.4806% (0.15 0.02 0.02) = 0.004% QD2 LEU 123 - QG2 ILE 56 12.93 +/- 0.34 0.025% * 3.9300% (0.14 0.02 0.02) = 0.003% Distance limit 2.99 A violated in 20 structures by 0.25 A, eliminated. Peak unassigned. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.75 +/- 0.18 99.945% * 29.1279% (0.99 0.02 0.02) = 99.980% kept HA GLU- 114 - QG2 ILE 56 10.22 +/- 0.30 0.042% * 7.3280% (0.25 0.02 0.02) = 0.011% T HA ILE 19 - QG2 ILE 56 13.07 +/- 0.19 0.009% * 24.5469% (0.84 0.02 0.02) = 0.008% HA THR 26 - QG2 ILE 56 18.41 +/- 0.24 0.001% * 16.6381% (0.57 0.02 0.02) = 0.001% HA GLU- 25 - QG2 ILE 56 19.84 +/- 0.29 0.001% * 17.8247% (0.61 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 19.01 +/- 1.30 0.001% * 4.5344% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.71, support = 1.36, residual support = 9.24: HA ALA 110 - QG2 ILE 56 3.52 +/- 0.06 82.496% * 12.3352% (0.65 0.72 6.75) = 76.825% kept HA PHE 55 - QG2 ILE 56 5.95 +/- 0.04 3.532% * 86.4632% (0.92 3.53 17.57) = 23.058% kept HA THR 46 - QG2 ILE 56 4.76 +/- 0.13 13.669% * 0.1051% (0.20 0.02 0.02) = 0.109% HA VAL 42 - QG2 ILE 56 10.27 +/- 0.32 0.136% * 0.4254% (0.80 0.02 0.02) = 0.004% HA GLN 90 - QG2 ILE 56 10.54 +/- 0.76 0.128% * 0.4060% (0.76 0.02 0.02) = 0.004% HA GLN 17 - QG2 ILE 56 12.69 +/- 0.25 0.038% * 0.1325% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.19 +/- 0.44 0.001% * 0.1325% (0.25 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.726, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG2 ILE 56 10.96 +/- 0.17 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 3.22 A violated in 20 structures by 7.74 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.71, residual support = 19.7: HN ALA 57 - QG2 ILE 56 2.80 +/- 0.11 99.857% * 99.0032% (0.92 4.71 19.70) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 9.05 +/- 1.16 0.110% * 0.3949% (0.87 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 12.89 +/- 1.44 0.017% * 0.3803% (0.84 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 12.13 +/- 0.20 0.015% * 0.2216% (0.49 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.69, residual support = 111.8: HN ILE 56 - QG2 ILE 56 3.07 +/- 0.09 95.935% * 98.2880% (0.65 5.69 111.83) = 99.993% kept HN LYS+ 111 - QG2 ILE 56 5.53 +/- 0.23 2.974% * 0.1485% (0.28 0.02 2.28) = 0.005% HN LEU 63 - QG2 ILE 56 8.29 +/- 0.16 0.257% * 0.4082% (0.76 0.02 0.02) = 0.001% QE PHE 60 - QG2 ILE 56 6.85 +/- 0.21 0.810% * 0.1057% (0.20 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 14.87 +/- 0.38 0.008% * 0.4082% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.25 +/- 0.26 0.015% * 0.1485% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 20.06 +/- 0.65 0.001% * 0.4930% (0.92 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.765, support = 1.79, residual support = 4.57: T HB THR 39 - QB ALA 34 3.35 +/- 0.64 65.581% * 48.7920% (0.80 1.92 5.56) = 78.671% kept HB3 SER 37 - QB ALA 34 4.11 +/- 0.56 24.191% * 26.2863% (0.69 1.21 0.83) = 15.634% kept HA GLN 30 - QB ALA 34 4.61 +/- 0.24 10.165% * 22.7835% (0.44 1.65 1.21) = 5.694% kept QB SER 13 - QB ALA 34 12.62 +/- 1.84 0.039% * 0.5230% (0.83 0.02 0.02) = 0.001% HB3 SER 82 - QB ALA 34 15.27 +/- 0.61 0.007% * 0.5615% (0.89 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 15.65 +/- 0.30 0.006% * 0.4330% (0.69 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.24 +/- 0.21 0.007% * 0.2126% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.15 +/- 0.35 0.001% * 0.3207% (0.51 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 20.07 +/- 0.41 0.001% * 0.0874% (0.14 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 3.51: HA LEU 31 - QB ALA 34 2.62 +/- 0.12 100.000% *100.0000% (0.65 0.75 3.51) = 100.000% kept Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 9.38: T QG1 VAL 41 - QB ALA 34 1.79 +/- 0.08 99.327% * 97.1548% (0.75 2.96 9.38) = 99.996% kept QD2 LEU 73 - QB ALA 34 4.62 +/- 0.29 0.394% * 0.6299% (0.72 0.02 0.02) = 0.003% HG LEU 31 - QB ALA 34 5.39 +/- 0.48 0.184% * 0.7262% (0.83 0.02 3.51) = 0.001% QG1 VAL 43 - QB ALA 34 5.98 +/- 0.83 0.090% * 0.5089% (0.58 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.68 +/- 0.43 0.004% * 0.3234% (0.37 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.23 +/- 0.50 0.001% * 0.2428% (0.28 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 15.78 +/- 0.25 0.000% * 0.4139% (0.47 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.28, residual support = 18.4: HN ASN 35 - QB ALA 34 2.92 +/- 0.04 99.914% * 98.5875% (0.62 3.28 18.43) = 100.000% kept HN PHE 97 - QB ALA 34 9.62 +/- 0.12 0.079% * 0.2699% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 15.92 +/- 1.84 0.005% * 0.8726% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.06 +/- 0.23 0.002% * 0.2699% (0.28 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2502 (8.09, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.83, residual support = 26.1: O HN ALA 34 - QB ALA 34 2.01 +/- 0.07 99.995% * 98.4211% (0.58 3.83 26.09) = 100.000% kept HN THR 26 - QB ALA 34 10.99 +/- 0.23 0.004% * 0.2208% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 14.73 +/- 0.31 0.001% * 0.6069% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.58 +/- 0.25 0.000% * 0.7512% (0.85 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.63, residual support = 26.1: O HN ALA 34 - HA ALA 34 2.77 +/- 0.01 99.638% * 98.3414% (0.87 3.63 26.09) = 99.999% kept HN GLN 32 - HA ALA 34 7.08 +/- 0.05 0.361% * 0.1561% (0.25 0.02 0.02) = 0.001% HN LEU 80 - HA ALA 34 19.76 +/- 0.36 0.001% * 0.5604% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.64 +/- 0.33 0.000% * 0.5313% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 24.33 +/- 0.72 0.000% * 0.1244% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 28.36 +/- 0.22 0.000% * 0.1220% (0.19 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 34.15 +/- 0.56 0.000% * 0.1286% (0.21 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 28.27 +/- 0.72 0.000% * 0.0358% (0.06 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2504 (3.87, 4.13, 54.46 ppm): 16 chemical-shift based assignments, quality = 0.887, support = 1.46, residual support = 3.25: HB THR 39 - HA ALA 34 2.99 +/- 0.58 32.157% * 66.2410% (0.88 2.00 5.56) = 51.020% kept HB3 SER 37 - HA ALA 34 2.49 +/- 0.68 67.594% * 30.2522% (0.89 0.90 0.83) = 48.979% kept HA GLN 30 - HA ALA 34 6.30 +/- 0.28 0.242% * 0.1184% (0.16 0.02 1.21) = 0.001% QB SER 13 - HA ALA 34 14.07 +/- 2.44 0.004% * 0.6522% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 13.82 +/- 0.33 0.002% * 0.1186% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.78 +/- 0.23 0.000% * 0.5165% (0.69 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 21.21 +/- 0.37 0.000% * 0.6743% (0.89 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 20.50 +/- 0.74 0.000% * 0.4907% (0.65 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 19.32 +/- 0.91 0.000% * 0.1521% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 21.84 +/- 0.88 0.000% * 0.1548% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 22.96 +/- 1.88 0.000% * 0.1497% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 28.36 +/- 0.78 0.000% * 0.1548% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 28.67 +/- 0.43 0.000% * 0.1505% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 26.67 +/- 0.73 0.000% * 0.0272% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 36.10 +/- 0.64 0.000% * 0.1127% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 31.11 +/- 0.29 0.000% * 0.0345% (0.05 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.05, residual support = 54.3: O T HA ASN 35 - HB2 ASN 35 2.77 +/- 0.07 99.743% * 96.2965% (0.90 4.05 54.29) = 99.999% kept HA LYS+ 99 - HB2 ASN 35 8.06 +/- 0.56 0.179% * 0.4057% (0.76 0.02 0.02) = 0.001% T HA LEU 40 - HB2 ASN 35 9.93 +/- 0.35 0.049% * 0.3434% (0.65 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 12.00 +/- 0.31 0.016% * 0.1481% (0.28 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 16.26 +/- 0.73 0.003% * 0.2380% (0.45 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 15.06 +/- 0.61 0.004% * 0.1262% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 16.22 +/- 0.46 0.003% * 0.1068% (0.20 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 19.96 +/- 2.34 0.001% * 0.2380% (0.45 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.40 +/- 0.59 0.002% * 0.0740% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 25.91 +/- 0.70 0.000% * 0.5203% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 27.46 +/- 0.75 0.000% * 0.4900% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 21.45 +/- 2.09 0.001% * 0.0740% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 26.65 +/- 0.73 0.000% * 0.2584% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 26.36 +/- 0.43 0.000% * 0.1524% (0.29 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.63 +/- 0.60 0.000% * 0.2182% (0.41 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 26.01 +/- 0.39 0.000% * 0.0804% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 30.85 +/- 0.64 0.000% * 0.1618% (0.30 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 32.17 +/- 0.50 0.000% * 0.0679% (0.13 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.62, residual support = 54.3: O HN ASN 35 - HB2 ASN 35 2.70 +/- 0.66 99.801% * 98.6148% (0.57 5.62 54.29) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 9.42 +/- 0.61 0.108% * 0.3511% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.98 +/- 0.29 0.078% * 0.1092% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 18.52 +/- 1.93 0.003% * 0.2116% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 15.68 +/- 0.63 0.005% * 0.1092% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 19.96 +/- 3.37 0.002% * 0.3019% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 21.94 +/- 2.72 0.001% * 0.1086% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 19.79 +/- 1.80 0.002% * 0.0658% (0.11 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 23.83 +/- 2.87 0.001% * 0.0939% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 23.98 +/- 2.52 0.001% * 0.0338% (0.05 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 54.3: O HD21 ASN 35 - HB2 ASN 35 2.40 +/- 0.30 99.956% * 98.4714% (1.00 3.61 54.29) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.71 +/- 0.73 0.036% * 0.1698% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 12.83 +/- 0.59 0.006% * 0.1298% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 19.65 +/- 0.88 0.000% * 0.4173% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.90 +/- 0.49 0.000% * 0.1518% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 19.52 +/- 2.64 0.001% * 0.0424% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 24.18 +/- 1.89 0.000% * 0.1361% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 23.91 +/- 0.55 0.000% * 0.1030% (0.19 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 29.64 +/- 0.98 0.000% * 0.3312% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 23.12 +/- 0.33 0.000% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2509 (3.98, 2.95, 38.12 ppm): 24 chemical-shift based assignments, quality = 0.991, support = 2.23, residual support = 6.67: T HA GLN 32 - HB2 ASN 35 3.08 +/- 0.64 80.911% * 93.6162% (0.99 2.23 6.67) = 99.972% kept T HA GLU- 29 - HB2 ASN 28 4.25 +/- 0.30 15.563% * 0.0898% (0.11 0.02 29.84) = 0.018% T HA LYS+ 33 - HB2 ASN 35 5.53 +/- 0.41 2.669% * 0.1884% (0.22 0.02 0.72) = 0.007% T HA GLN 32 - HB2 ASN 28 7.56 +/- 0.41 0.518% * 0.2610% (0.31 0.02 0.02) = 0.002% T HA GLU- 29 - HB2 ASN 35 8.71 +/- 0.78 0.166% * 0.2887% (0.34 0.02 0.02) = 0.001% HB2 SER 82 - HB2 ASN 28 11.63 +/- 0.88 0.050% * 0.1180% (0.14 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASN 28 10.23 +/- 0.51 0.086% * 0.0586% (0.07 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.73 +/- 0.51 0.016% * 0.0988% (0.12 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 17.10 +/- 0.90 0.003% * 0.3177% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 21.08 +/- 0.71 0.001% * 0.8297% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 18.09 +/- 0.42 0.003% * 0.2581% (0.30 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 19.46 +/- 1.31 0.002% * 0.3795% (0.45 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 18.77 +/- 0.90 0.002% * 0.3177% (0.38 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.49 +/- 0.66 0.002% * 0.3177% (0.38 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.41 +/- 0.40 0.005% * 0.0988% (0.12 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 22.14 +/- 0.63 0.001% * 0.3795% (0.45 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 21.72 +/- 0.58 0.001% * 0.2199% (0.26 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 28.02 +/- 1.06 0.000% * 0.7070% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 29.95 +/- 0.83 0.000% * 0.8297% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.51 +/- 0.53 0.001% * 0.0988% (0.12 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.67 +/- 0.73 0.000% * 0.2581% (0.30 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 24.16 +/- 0.35 0.000% * 0.1180% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 26.67 +/- 0.54 0.000% * 0.1146% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 30.95 +/- 0.54 0.000% * 0.0356% (0.04 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.9, residual support = 46.3: QB GLU- 36 - HB3 ASN 35 3.83 +/- 0.20 98.578% * 98.6222% (0.99 4.90 46.30) = 99.998% kept HB3 GLU- 29 - HB3 ASN 35 10.28 +/- 0.54 0.310% * 0.3748% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 8.38 +/- 0.40 0.924% * 0.0711% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.25 +/- 0.63 0.182% * 0.2299% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 20.69 +/- 0.87 0.004% * 0.3918% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.01 +/- 0.78 0.001% * 0.3103% (0.76 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.841, support = 5.18, residual support = 43.3: QB GLU- 36 - HB2 ASN 35 4.42 +/- 0.39 38.476% * 84.9658% (0.99 5.28 46.30) = 81.598% kept HG3 GLU- 29 - HB2 ASN 28 4.16 +/- 0.48 54.372% * 13.5464% (0.18 4.74 29.84) = 18.384% kept HB3 GLU- 29 - HB2 ASN 28 5.93 +/- 0.22 5.819% * 0.0932% (0.29 0.02 29.84) = 0.014% HB3 GLU- 29 - HB2 ASN 35 10.54 +/- 0.79 0.206% * 0.2998% (0.92 0.02 0.02) = 0.002% HB2 LYS+ 38 - HB2 ASN 35 8.31 +/- 0.43 0.795% * 0.0569% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 11.47 +/- 0.74 0.120% * 0.1838% (0.57 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 11.22 +/- 0.45 0.127% * 0.1001% (0.31 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 ASN 28 12.53 +/- 0.65 0.068% * 0.0975% (0.30 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 20.49 +/- 0.99 0.004% * 0.3134% (0.97 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 ASN 28 19.40 +/- 1.25 0.005% * 0.0772% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 24.55 +/- 1.20 0.001% * 0.2482% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.85 +/- 0.37 0.008% * 0.0177% (0.05 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.486, support = 2.04, residual support = 6.67: HA GLN 32 - HB3 ASN 35 2.84 +/- 0.45 96.164% * 87.9452% (0.49 2.04 6.67) = 99.926% kept HA LYS+ 33 - HB3 ASN 35 5.01 +/- 0.32 3.663% * 1.6358% (0.92 0.02 0.72) = 0.071% HA GLU- 29 - HB3 ASN 35 8.47 +/- 0.53 0.153% * 1.7564% (0.99 0.02 0.02) = 0.003% HA VAL 70 - HB3 ASN 35 12.68 +/- 0.49 0.015% * 1.1464% (0.65 0.02 0.02) = 0.000% T HA VAL 18 - HB3 ASN 35 17.19 +/- 0.78 0.002% * 1.7681% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 19.77 +/- 1.15 0.001% * 1.7681% (1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 21.63 +/- 0.67 0.001% * 0.9323% (0.53 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.27 +/- 0.91 0.000% * 1.3543% (0.76 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 27.98 +/- 0.51 0.000% * 1.1464% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.31 +/- 0.95 0.000% * 0.5469% (0.31 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.3: O HA ASN 35 - HB3 ASN 35 2.99 +/- 0.04 99.728% * 97.1954% (0.90 3.95 54.29) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 8.49 +/- 0.43 0.201% * 0.4195% (0.76 0.02 0.02) = 0.001% HA LEU 40 - HB3 ASN 35 10.27 +/- 0.40 0.063% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.12 +/- 1.08 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 19.69 +/- 2.50 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 26.19 +/- 0.63 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.84 +/- 0.67 0.000% * 0.5067% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.90 +/- 0.68 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.13 +/- 0.51 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.3: O HD21 ASN 35 - HB3 ASN 35 2.75 +/- 0.34 99.998% * 98.8497% (1.00 3.26 54.29) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 19.73 +/- 1.08 0.001% * 0.4631% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 20.06 +/- 0.55 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 24.67 +/- 1.62 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 29.98 +/- 0.76 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 46.3: HN GLU- 36 - HB3 ASN 35 2.52 +/- 0.11 99.710% * 98.9717% (0.97 5.91 46.30) = 99.999% kept HN THR 39 - HB3 ASN 35 6.92 +/- 0.19 0.246% * 0.3112% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB3 ASN 35 9.95 +/- 1.39 0.036% * 0.2898% (0.84 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 15.25 +/- 0.69 0.002% * 0.3203% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.00 +/- 0.65 0.006% * 0.1071% (0.31 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2516 (8.37, 2.86, 38.12 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 54.3: O HN ASN 35 - HB3 ASN 35 2.62 +/- 0.45 99.999% * 99.6792% (0.97 5.59 54.29) = 100.000% kept HN ALA 12 - HB3 ASN 35 21.66 +/- 2.85 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.3: O HD22 ASN 35 - HB3 ASN 35 3.74 +/- 0.16 100.000% *100.0000% (0.99 3.26 54.29) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 46.3: HN GLU- 36 - HB2 ASN 35 3.09 +/- 0.20 98.784% * 98.9280% (0.92 6.05 46.30) = 99.997% kept HN THR 39 - HB2 ASN 35 6.91 +/- 0.22 0.856% * 0.1863% (0.53 0.02 0.02) = 0.002% HN LYS+ 102 - HB2 ASN 35 9.35 +/- 1.48 0.237% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 11.37 +/- 0.37 0.044% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 10.95 +/- 0.47 0.055% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 14.80 +/- 0.88 0.010% * 0.2005% (0.57 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.33 +/- 1.40 0.006% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.75 +/- 0.33 0.009% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.89, residual support = 83.6: O T HA GLU- 36 - QB GLU- 36 2.33 +/- 0.19 99.995% * 98.7462% (0.84 4.89 83.61) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.67 +/- 0.26 0.004% * 0.1250% (0.26 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.95 +/- 0.37 0.000% * 0.2542% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 18.12 +/- 0.23 0.001% * 0.1087% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.46 +/- 0.40 0.000% * 0.3509% (0.73 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 24.30 +/- 0.89 0.000% * 0.1491% (0.31 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.70 +/- 0.64 0.000% * 0.0788% (0.16 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 31.04 +/- 0.38 0.000% * 0.1076% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 30.75 +/- 0.74 0.000% * 0.0462% (0.10 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 28.94 +/- 0.62 0.000% * 0.0333% (0.07 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2520 (7.93, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.71, residual support = 19.5: HN SER 37 - QB GLU- 36 3.42 +/- 0.24 88.737% * 95.6880% (0.45 3.71 19.47) = 99.970% kept HN LYS+ 33 - QB GLU- 36 5.34 +/- 0.30 6.498% * 0.3197% (0.28 0.02 0.02) = 0.024% HN LYS+ 33 - HB3 GLU- 29 5.68 +/- 0.22 4.570% * 0.0990% (0.09 0.02 0.02) = 0.005% HN CYS 21 - HB3 GLU- 29 10.90 +/- 0.48 0.097% * 0.3437% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 10.97 +/- 0.31 0.088% * 0.1597% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 17.15 +/- 0.33 0.006% * 1.1095% (0.97 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.56 +/- 0.42 0.001% * 0.7437% (0.65 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 24.68 +/- 0.34 0.001% * 0.9973% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.97 +/- 0.34 0.002% * 0.2304% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 27.60 +/- 0.57 0.000% * 0.3090% (0.27 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.41, residual support = 83.6: O HN GLU- 36 - QB GLU- 36 2.14 +/- 0.08 99.863% * 99.0492% (0.69 7.41 83.61) = 100.000% kept HN THR 39 - QB GLU- 36 6.59 +/- 0.25 0.119% * 0.1082% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 11.91 +/- 1.11 0.004% * 0.3374% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.08 +/- 0.21 0.009% * 0.0828% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 12.94 +/- 0.35 0.002% * 0.0335% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 17.14 +/- 0.42 0.000% * 0.1201% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 16.84 +/- 0.29 0.000% * 0.0970% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 17.85 +/- 1.49 0.000% * 0.1045% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 14.84 +/- 0.29 0.001% * 0.0372% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 20.40 +/- 0.43 0.000% * 0.0301% (0.08 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.95, residual support = 83.6: HN GLU- 36 - HG2 GLU- 36 3.15 +/- 0.52 99.962% * 98.4328% (0.28 4.95 83.61) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 13.33 +/- 1.30 0.034% * 0.6415% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 18.60 +/- 0.51 0.003% * 0.9257% (0.65 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.95, residual support = 83.6: HN GLU- 36 - HG3 GLU- 36 3.93 +/- 0.09 97.287% * 98.8361% (0.69 4.95 83.61) = 99.995% kept HN THR 39 - HG3 GLU- 36 7.61 +/- 1.18 2.608% * 0.1617% (0.28 0.02 0.02) = 0.004% HN LYS+ 102 - HG3 GLU- 36 14.14 +/- 1.29 0.055% * 0.5045% (0.87 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 20.23 +/- 0.56 0.005% * 0.1795% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 19.50 +/- 0.44 0.007% * 0.1450% (0.25 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 18.70 +/- 2.88 0.014% * 0.0498% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 17.59 +/- 2.66 0.020% * 0.0201% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 25.64 +/- 2.57 0.002% * 0.0629% (0.11 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 26.65 +/- 2.07 0.001% * 0.0181% (0.03 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 28.25 +/- 2.20 0.001% * 0.0224% (0.04 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.57, residual support = 83.6: O HN GLU- 36 - HA GLU- 36 2.82 +/- 0.02 99.972% * 98.6043% (0.28 5.57 83.61) = 100.000% kept HN LYS+ 102 - HA GLU- 36 11.52 +/- 1.17 0.026% * 0.5713% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 17.46 +/- 0.31 0.002% * 0.8243% (0.65 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.43, residual support = 26.1: O HN SER 37 - HB2 SER 37 2.96 +/- 0.59 99.994% * 98.6661% (0.98 3.43 26.09) = 100.000% kept HN CYS 21 - HB2 SER 37 16.97 +/- 0.76 0.004% * 0.2416% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 23.21 +/- 0.69 0.001% * 0.5098% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 23.33 +/- 0.77 0.001% * 0.5825% (0.99 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2526 (8.29, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.49, support = 0.0179, residual support = 0.0179: HN GLN 30 - HB3 SER 37 10.33 +/- 0.53 48.305% * 12.9780% (0.47 0.02 0.02) = 51.943% kept HN GLU- 29 - HB3 SER 37 12.56 +/- 0.55 14.881% * 22.4691% (0.82 0.02 0.02) = 27.705% kept HN VAL 18 - QB SER 13 11.72 +/- 1.18 24.901% * 4.8772% (0.18 0.02 0.02) = 10.063% kept HN GLN 30 - QB SER 13 15.71 +/- 1.84 4.709% * 9.9312% (0.36 0.02 0.02) = 3.875% HN GLU- 29 - QB SER 13 17.46 +/- 1.94 2.436% * 17.1942% (0.63 0.02 0.02) = 3.471% HN VAL 18 - HB3 SER 37 15.59 +/- 0.74 4.104% * 6.3735% (0.23 0.02 0.02) = 2.168% HN ASP- 86 - HB3 SER 37 21.93 +/- 0.72 0.525% * 14.8290% (0.54 0.02 0.02) = 0.645% HN ASP- 86 - QB SER 13 27.49 +/- 1.94 0.139% * 11.3477% (0.41 0.02 0.02) = 0.131% Distance limit 4.26 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 209.3: O HN LYS+ 38 - HA LYS+ 38 2.22 +/- 0.00 97.149% * 99.5701% (0.92 6.07 209.31) = 99.998% kept HN SER 37 - HA LYS+ 38 4.45 +/- 0.13 1.525% * 0.0886% (0.25 0.02 8.37) = 0.001% HN LYS+ 38 - HA GLU- 100 5.05 +/- 0.91 1.139% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 6.68 +/- 0.82 0.169% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.94 +/- 0.26 0.007% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 10.33 +/- 0.54 0.010% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.68 +/- 0.41 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 31.09 +/- 0.28 0.000% * 0.1730% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 22.53 +/- 0.37 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 30.62 +/- 0.35 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.31, residual support = 15.3: O HN THR 39 - HA LYS+ 38 2.99 +/- 0.05 89.212% * 98.6821% (0.92 5.31 15.29) = 99.988% kept HN GLU- 36 - HA LYS+ 38 5.65 +/- 0.10 1.978% * 0.3809% (0.95 0.02 0.63) = 0.009% HN LYS+ 102 - HA LYS+ 38 7.77 +/- 1.20 0.415% * 0.3224% (0.80 0.02 0.02) = 0.002% HN LYS+ 102 - HA GLU- 100 4.92 +/- 0.55 5.522% * 0.0195% (0.05 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 5.88 +/- 0.69 1.926% * 0.0225% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 100 6.61 +/- 0.69 0.933% * 0.0230% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 17.59 +/- 0.47 0.002% * 0.3809% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 16.94 +/- 0.29 0.003% * 0.1374% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 15.28 +/- 0.64 0.005% * 0.0230% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 16.17 +/- 0.59 0.004% * 0.0083% (0.02 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 8.36: HN SER 37 - HB2 LYS+ 38 6.05 +/- 0.33 99.869% * 32.1378% (1.00 0.02 8.37) = 99.916% kept HN ILE 119 - HB2 LYS+ 38 22.04 +/- 0.51 0.045% * 25.7912% (0.80 0.02 0.02) = 0.037% HN ILE 89 - HB2 LYS+ 38 23.64 +/- 0.66 0.030% * 31.0842% (0.97 0.02 0.02) = 0.029% HN CYS 21 - HB2 LYS+ 38 21.23 +/- 0.26 0.056% * 10.9869% (0.34 0.02 0.02) = 0.019% Distance limit 4.08 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.019, residual support = 13.3: HN THR 39 - HB2 LYS+ 38 4.51 +/- 0.15 93.099% * 16.1113% (0.45 0.02 15.29) = 86.965% kept HN GLU- 36 - HB2 LYS+ 38 7.50 +/- 0.19 4.450% * 31.1721% (0.87 0.02 0.63) = 8.043% kept HN LYS+ 102 - HB2 LYS+ 38 8.95 +/- 1.40 2.438% * 35.2246% (0.98 0.02 0.02) = 4.978% HD1 TRP 87 - HB2 LYS+ 38 19.88 +/- 0.60 0.013% * 17.4920% (0.49 0.02 0.02) = 0.013% Distance limit 3.68 A violated in 20 structures by 0.80 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 209.3: HN LYS+ 38 - HG2 LYS+ 38 2.58 +/- 0.17 95.979% * 99.4004% (0.80 5.85 209.31) = 99.994% kept HN SER 37 - HG2 LYS+ 38 4.57 +/- 0.06 3.292% * 0.1592% (0.38 0.02 8.37) = 0.005% HN LYS+ 38 - HG2 LYS+ 99 6.17 +/- 0.50 0.612% * 0.0926% (0.22 0.02 0.02) = 0.001% HN SER 37 - HG2 LYS+ 99 8.08 +/- 0.53 0.117% * 0.0434% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 23.56 +/- 0.64 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 19.83 +/- 0.33 0.000% * 0.0257% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 33.57 +/- 0.31 0.000% * 0.1447% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 28.82 +/- 0.35 0.000% * 0.0394% (0.09 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.89, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 209.3: HN LYS+ 38 - HG3 LYS+ 38 3.23 +/- 0.36 92.000% * 99.5001% (0.80 5.57 209.31) = 99.988% kept HN SER 37 - HG3 LYS+ 38 5.11 +/- 0.59 5.954% * 0.1674% (0.38 0.02 8.37) = 0.011% HN LYS+ 38 - HG3 LYS+ 99 6.68 +/- 0.57 1.645% * 0.0373% (0.08 0.02 0.02) = 0.001% HN SER 37 - HG3 LYS+ 99 8.44 +/- 0.74 0.398% * 0.0175% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 24.25 +/- 0.96 0.001% * 0.0993% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 19.59 +/- 0.44 0.002% * 0.0104% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.98 +/- 0.61 0.000% * 0.1522% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 28.13 +/- 0.84 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.954, support = 3.36, residual support = 34.4: O HN THR 39 - HA THR 39 2.91 +/- 0.02 95.617% * 76.9068% (0.97 3.39 34.80) = 98.839% kept HN LYS+ 102 - HA ILE 103 4.94 +/- 0.14 4.092% * 21.0770% (0.24 3.74 22.53) = 1.159% HN GLU- 36 - HA THR 39 8.57 +/- 0.15 0.148% * 0.4211% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 9.84 +/- 0.90 0.074% * 0.3409% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 11.35 +/- 0.31 0.028% * 0.1520% (0.32 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 11.67 +/- 0.36 0.024% * 0.1497% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.08 +/- 0.32 0.008% * 0.1391% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.29 +/- 0.30 0.002% * 0.4602% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.37 +/- 0.38 0.002% * 0.1930% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.88 +/- 0.50 0.003% * 0.0638% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.12 +/- 0.68 0.002% * 0.0239% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.49 +/- 0.56 0.000% * 0.0724% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.12, residual support = 24.4: O HN LEU 40 - HA THR 39 2.30 +/- 0.02 99.674% * 99.1553% (0.57 4.12 24.35) = 99.999% kept HN GLY 101 - HA ILE 103 6.16 +/- 0.21 0.274% * 0.1703% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.68 +/- 0.77 0.039% * 0.5155% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 10.29 +/- 0.46 0.013% * 0.1590% (0.19 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.38, residual support = 34.8: O HN THR 39 - HB THR 39 2.56 +/- 0.09 99.775% * 98.0927% (0.97 3.38 34.80) = 99.999% kept HN GLU- 36 - HB THR 39 7.23 +/- 0.29 0.201% * 0.5398% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB THR 39 10.92 +/- 1.15 0.020% * 0.4371% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 17.08 +/- 0.64 0.001% * 0.5900% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 14.90 +/- 0.71 0.003% * 0.2475% (0.41 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 24.66 +/- 0.64 0.000% * 0.0929% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 24.4: HN LEU 40 - HB THR 39 3.88 +/- 0.09 99.338% * 99.9106% (0.98 3.99 24.35) = 99.999% kept HN GLY 101 - HB THR 39 9.21 +/- 0.97 0.662% * 0.0894% (0.18 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 0.02: HN LEU 71 - QG2 THR 39 2.42 +/- 0.30 99.971% * 9.9077% (0.60 0.02 0.02) = 99.983% kept HN GLU- 114 - QB ALA 91 12.54 +/- 1.59 0.011% * 6.6763% (0.40 0.02 0.02) = 0.007% HN GLN 116 - QB ALA 91 14.68 +/- 1.49 0.004% * 5.6891% (0.34 0.02 0.02) = 0.002% HN PHE 60 - QG2 THR 39 14.10 +/- 0.42 0.003% * 4.9200% (0.30 0.02 0.02) = 0.001% HN THR 118 - QG2 THR 39 15.98 +/- 0.35 0.001% * 8.1660% (0.49 0.02 0.02) = 0.001% HN LEU 71 - QG2 THR 23 15.83 +/- 1.19 0.002% * 5.5597% (0.33 0.02 0.02) = 0.001% HN PHE 60 - QB ALA 91 14.18 +/- 1.09 0.004% * 2.3233% (0.14 0.02 0.02) = 0.001% HN THR 118 - QB ALA 91 15.70 +/- 1.55 0.002% * 3.8562% (0.23 0.02 0.02) = 0.001% HN GLN 116 - QG2 THR 39 18.15 +/- 0.34 0.001% * 12.0477% (0.72 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 39 19.48 +/- 0.33 0.000% * 14.1381% (0.85 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 18.22 +/- 0.63 0.001% * 2.7609% (0.17 0.02 0.02) = 0.000% HN LEU 71 - QB ALA 91 20.32 +/- 0.72 0.000% * 4.6786% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 24.49 +/- 0.47 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 24.51 +/- 0.54 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 24.26 +/- 0.52 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.663, support = 3.76, residual support = 24.4: HN LEU 40 - QG2 THR 39 2.30 +/- 0.43 99.999% * 99.4540% (0.66 3.76 24.35) = 100.000% kept HN LEU 40 - QG2 THR 23 18.45 +/- 1.15 0.001% * 0.2965% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.49 +/- 0.91 0.000% * 0.2495% (0.31 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.588, support = 3.11, residual support = 14.1: O HN ALA 91 - QB ALA 91 2.30 +/- 0.16 86.610% * 56.6990% (0.61 3.08 12.31) = 92.097% kept HN THR 39 - QG2 THR 39 3.57 +/- 0.50 10.633% * 39.6156% (0.38 3.45 34.80) = 7.900% kept HN TRP 27 - QG2 THR 23 4.71 +/- 0.95 2.637% * 0.0590% (0.10 0.02 1.77) = 0.003% HN GLU- 36 - QG2 THR 39 7.73 +/- 0.71 0.068% * 0.1077% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 91 10.77 +/- 0.64 0.009% * 0.4645% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.10 +/- 0.83 0.007% * 0.1516% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 9.87 +/- 0.81 0.016% * 0.0639% (0.11 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.49 +/- 0.78 0.002% * 0.2650% (0.44 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 11.10 +/- 0.23 0.007% * 0.0488% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.91 +/- 0.38 0.001% * 0.5611% (0.92 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.60 +/- 0.43 0.002% * 0.1510% (0.25 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.70 +/- 0.97 0.001% * 0.3198% (0.53 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 15.11 +/- 0.63 0.001% * 0.2194% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 14.11 +/- 0.48 0.002% * 0.0716% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 22.94 +/- 0.73 0.000% * 0.4867% (0.80 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 16.02 +/- 0.71 0.001% * 0.0388% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.55 +/- 1.08 0.000% * 0.1353% (0.22 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 17.35 +/- 1.13 0.001% * 0.0512% (0.08 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 20.85 +/- 0.65 0.000% * 0.1741% (0.29 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 15.75 +/- 1.03 0.001% * 0.0240% (0.04 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 14.90 +/- 0.37 0.001% * 0.0159% (0.03 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 23.99 +/- 0.55 0.000% * 0.2281% (0.38 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.64 +/- 0.68 0.000% * 0.0336% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 19.30 +/- 1.43 0.000% * 0.0142% (0.02 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 8.95: HN MET 92 - QB ALA 91 3.06 +/- 0.30 99.393% * 96.4864% (0.87 3.03 8.95) = 99.998% kept HN THR 46 - QB ALA 91 8.64 +/- 0.35 0.208% * 0.7201% (0.98 0.02 0.02) = 0.002% HN LYS+ 74 - QG2 THR 23 8.84 +/- 0.85 0.231% * 0.0670% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 11.37 +/- 0.45 0.046% * 0.3009% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 11.84 +/- 1.45 0.050% * 0.2506% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 14.74 +/- 0.23 0.009% * 0.6372% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.46 +/- 0.48 0.042% * 0.0757% (0.10 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.72 +/- 0.43 0.004% * 0.3400% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 15.81 +/- 1.61 0.008% * 0.1825% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 16.70 +/- 0.55 0.004% * 0.0670% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.94 +/- 0.38 0.001% * 0.3009% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.08 +/- 0.30 0.001% * 0.1183% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 22.84 +/- 3.33 0.001% * 0.0406% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 33.98 +/- 2.11 0.000% * 0.3865% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.21 +/- 0.46 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 6.11, residual support = 107.5: HA LEU 40 - QD2 LEU 40 2.22 +/- 0.27 93.831% * 97.1778% (0.61 6.11 107.54) = 99.972% kept HA LYS+ 99 - QD2 LEU 40 3.64 +/- 0.25 6.116% * 0.4201% (0.80 0.02 14.66) = 0.028% HA ASN 35 - QD2 LEU 40 8.25 +/- 0.35 0.039% * 0.4843% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 12.02 +/- 0.55 0.005% * 0.5199% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 11.83 +/- 0.65 0.005% * 0.2157% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.68 +/- 0.30 0.001% * 0.4962% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.39 +/- 0.27 0.001% * 0.2352% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.89 +/- 0.34 0.001% * 0.2352% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 16.86 +/- 1.15 0.001% * 0.2157% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.67, residual support = 107.5: HA LEU 40 - QD1 LEU 40 3.93 +/- 0.13 90.889% * 97.6527% (0.99 4.67 107.54) = 99.985% kept HA LYS+ 99 - QD1 LEU 40 6.02 +/- 0.29 7.502% * 0.1303% (0.31 0.02 14.66) = 0.011% HA LEU 123 - QD1 LEU 40 9.91 +/- 0.60 0.386% * 0.2561% (0.61 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 10.72 +/- 0.62 0.237% * 0.3786% (0.90 0.02 0.02) = 0.001% HA ASN 35 - QD1 LEU 40 10.13 +/- 0.28 0.313% * 0.1893% (0.45 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.18 +/- 0.29 0.305% * 0.1303% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 12.88 +/- 0.36 0.075% * 0.3897% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 11.00 +/- 0.17 0.190% * 0.1303% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.83 +/- 0.37 0.049% * 0.2055% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 15.71 +/- 1.01 0.025% * 0.3786% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.98 +/- 0.31 0.030% * 0.1585% (0.38 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.549, support = 0.0198, residual support = 0.0198: T HB3 HIS 122 - QD1 LEU 40 6.50 +/- 0.97 43.299% * 30.4714% (0.69 0.02 0.02) = 61.123% kept QE LYS+ 121 - QD1 LEU 40 6.28 +/- 1.23 53.951% * 15.1316% (0.34 0.02 0.02) = 37.819% kept QE LYS+ 74 - QD1 LEU 40 10.97 +/- 1.35 2.540% * 7.7688% (0.18 0.02 0.02) = 0.914% HB3 ASP- 78 - QD1 LEU 40 20.09 +/- 0.49 0.051% * 39.7836% (0.90 0.02 0.02) = 0.094% QB CYS 50 - QD1 LEU 40 16.60 +/- 0.47 0.159% * 6.8446% (0.15 0.02 0.02) = 0.050% Distance limit 4.09 A violated in 18 structures by 1.38 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 0.0192, residual support = 0.0192: QD PHE 59 - QD1 LEU 40 8.51 +/- 0.36 80.167% * 23.0961% (0.84 0.02 0.02) = 77.729% kept HE21 GLN 30 - QD1 LEU 40 11.29 +/- 0.63 15.698% * 27.6510% (1.00 0.02 0.02) = 18.222% kept HD1 TRP 27 - QD1 LEU 40 14.22 +/- 0.52 3.830% * 23.0961% (0.84 0.02 0.02) = 3.713% HH2 TRP 49 - QD1 LEU 40 21.55 +/- 0.49 0.306% * 26.1568% (0.95 0.02 0.02) = 0.336% Distance limit 4.15 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.55 +/- 0.31 56.198% * 23.0961% (0.84 0.02 0.02) = 52.827% kept HE21 GLN 30 - QD2 LEU 40 10.51 +/- 0.54 32.064% * 27.6510% (1.00 0.02 0.02) = 36.085% kept HD1 TRP 27 - QD2 LEU 40 12.49 +/- 0.49 11.311% * 23.0961% (0.84 0.02 0.02) = 10.632% kept HH2 TRP 49 - QD2 LEU 40 21.47 +/- 0.35 0.428% * 26.1568% (0.95 0.02 0.02) = 0.455% Distance limit 3.92 A violated in 20 structures by 4.73 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.74, residual support = 18.4: HN VAL 41 - QD2 LEU 40 2.15 +/- 0.39 100.000% *100.0000% (0.73 4.74 18.36) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.88, residual support = 11.4: HN LEU 98 - QD2 LEU 40 2.51 +/- 0.25 100.000% *100.0000% (0.97 4.88 11.35) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.68, residual support = 107.5: O HN LEU 40 - HB3 LEU 40 2.69 +/- 0.13 99.877% * 99.8648% (0.98 4.68 107.54) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.80 +/- 1.02 0.121% * 0.0762% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 17.76 +/- 0.63 0.001% * 0.0501% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 20.33 +/- 0.65 0.001% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 5.08, residual support = 107.5: O HN LEU 40 - HB2 LEU 40 2.22 +/- 0.11 99.926% * 99.9637% (0.76 5.08 107.54) = 100.000% kept HN LEU 40 - HB2 LEU 67 7.78 +/- 0.85 0.074% * 0.0363% (0.07 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 34.9: QG2 VAL 70 - HB2 LEU 40 2.38 +/- 0.63 87.117% * 99.9538% (0.80 3.99 34.86) = 99.993% kept QG2 VAL 70 - HB2 LEU 67 3.66 +/- 0.47 12.883% * 0.0462% (0.07 0.02 0.12) = 0.007% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 34.9: T QG2 VAL 70 - HB3 LEU 40 2.76 +/- 0.73 99.968% * 99.9412% (0.98 3.99 34.86) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.84 +/- 0.54 0.032% * 0.0588% (0.12 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.175, support = 5.36, residual support = 107.4: O T HA LEU 40 - HG LEU 40 3.19 +/- 0.18 89.446% * 84.5996% (0.18 5.37 107.54) = 99.853% kept HA LYS+ 99 - HG LEU 40 5.60 +/- 0.30 3.198% * 1.7635% (0.98 0.02 14.66) = 0.074% HA ASP- 113 - HG LEU 115 5.92 +/- 1.06 3.291% * 0.9615% (0.53 0.02 0.02) = 0.042% HA ILE 56 - HG LEU 115 6.32 +/- 0.20 1.519% * 0.9035% (0.50 0.02 0.02) = 0.018% HA PHE 59 - HG LEU 115 6.15 +/- 0.50 2.046% * 0.3553% (0.20 0.02 21.14) = 0.010% T HA ASN 35 - HG LEU 40 10.42 +/- 0.31 0.077% * 1.6135% (0.90 0.02 0.02) = 0.002% HA LYS+ 99 - HG LEU 73 9.87 +/- 0.55 0.112% * 0.3288% (0.18 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 40 13.78 +/- 0.86 0.015% * 1.3749% (0.76 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.10 +/- 0.29 0.053% * 0.3008% (0.17 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.40 +/- 0.40 0.017% * 0.7960% (0.44 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 8.99 +/- 0.35 0.190% * 0.0587% (0.03 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 14.15 +/- 0.70 0.013% * 0.6137% (0.34 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.57 +/- 0.85 0.004% * 1.5606% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.59 +/- 0.39 0.002% * 1.6608% (0.92 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 20.13 +/- 1.08 0.002% * 1.0210% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.93 +/- 0.32 0.004% * 0.2909% (0.16 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.53 +/- 0.29 0.007% * 0.1144% (0.06 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.46 +/- 1.14 0.003% * 0.1824% (0.10 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.19 +/- 1.12 0.000% * 0.9341% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 20.24 +/- 0.63 0.001% * 0.2563% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 23.06 +/- 0.63 0.001% * 0.3096% (0.17 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.03, residual support = 34.9: T QG2 VAL 70 - HG LEU 40 2.62 +/- 0.81 98.102% * 99.6967% (0.98 5.03 34.86) = 99.999% kept T QG2 VAL 70 - HG LEU 73 6.19 +/- 0.22 1.877% * 0.0739% (0.18 0.02 0.02) = 0.001% T QG2 VAL 70 - HG LEU 115 13.22 +/- 1.02 0.021% * 0.2294% (0.57 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 34.9: QG2 VAL 70 - QD1 LEU 40 1.80 +/- 0.07 100.000% *100.0000% (0.80 3.47 34.86) = 100.000% kept Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.49, residual support = 34.9: QG2 VAL 70 - QD2 LEU 40 3.20 +/- 0.24 100.000% *100.0000% (0.53 4.49 34.86) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 10.33 +/- 0.42 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.83 A violated in 20 structures by 7.50 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 4.83, residual support = 107.5: O T HG LEU 40 - QD2 LEU 40 2.10 +/- 0.02 68.624% * 36.1142% (0.65 4.34 107.54) = 55.834% kept O HB3 LEU 40 - QD2 LEU 40 2.46 +/- 0.32 31.209% * 62.8149% (0.90 5.44 107.54) = 44.166% kept HG LEU 67 - QD2 LEU 40 6.84 +/- 0.83 0.072% * 0.1967% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.97 +/- 1.23 0.041% * 0.0716% (0.28 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 7.50 +/- 0.73 0.044% * 0.0509% (0.20 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 10.58 +/- 0.36 0.004% * 0.2568% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.40 +/- 0.50 0.003% * 0.1665% (0.65 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 12.95 +/- 0.91 0.001% * 0.2568% (1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 11.96 +/- 0.43 0.002% * 0.0716% (0.28 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.253, support = 2.07, residual support = 14.7: T HB2 LYS+ 99 - QD2 LEU 40 2.85 +/- 0.65 54.948% * 48.1152% (0.28 1.83 14.66) = 54.460% kept T HB3 LYS+ 99 - QD2 LEU 40 3.08 +/- 0.81 44.971% * 49.1594% (0.22 2.34 14.66) = 45.539% kept HB VAL 43 - QD2 LEU 40 7.54 +/- 0.42 0.073% * 0.7080% (0.38 0.02 0.02) = 0.001% HB ILE 89 - QD2 LEU 40 13.35 +/- 0.21 0.002% * 1.1442% (0.61 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.63 +/- 0.26 0.005% * 0.2911% (0.15 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 18.05 +/- 0.46 0.000% * 0.5822% (0.31 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 0.0188, residual support = 0.0188: HB2 HIS 122 - QD2 LEU 40 8.41 +/- 0.59 54.940% * 19.5836% (0.31 0.02 0.02) = 65.386% kept HA LEU 63 - QD2 LEU 40 8.80 +/- 0.42 42.227% * 11.1120% (0.18 0.02 0.02) = 28.516% kept HA LYS+ 112 - QD2 LEU 40 14.35 +/- 0.23 2.265% * 35.9222% (0.57 0.02 0.02) = 4.945% HB2 HIS 22 - QD2 LEU 40 18.20 +/- 0.62 0.568% * 33.3822% (0.53 0.02 0.02) = 1.153% Distance limit 3.91 A violated in 20 structures by 3.72 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.36, residual support = 14.7: QE LYS+ 99 - QD2 LEU 40 3.11 +/- 0.51 99.560% * 98.7322% (0.69 4.36 14.66) = 99.997% kept QE LYS+ 102 - QD2 LEU 40 8.75 +/- 0.46 0.326% * 0.6592% (1.00 0.02 0.02) = 0.002% QE LYS+ 38 - QD2 LEU 40 10.13 +/- 0.32 0.114% * 0.6086% (0.92 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.46, residual support = 2.18: T HB3 PHE 97 - QD2 LEU 40 2.47 +/- 0.24 99.856% * 94.8601% (0.84 1.46 2.18) = 99.998% kept HB2 GLU- 100 - QD2 LEU 40 7.65 +/- 0.36 0.128% * 1.5436% (0.99 0.02 0.02) = 0.002% QG GLN 32 - QD2 LEU 40 11.83 +/- 0.41 0.010% * 0.5312% (0.34 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.60 +/- 0.28 0.003% * 1.4732% (0.95 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 16.68 +/- 0.53 0.001% * 1.0075% (0.65 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 16.05 +/- 0.29 0.002% * 0.5845% (0.38 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 107.5: O T HB2 LEU 40 - QD1 LEU 40 2.33 +/- 0.34 97.274% * 98.5824% (0.84 4.44 107.54) = 99.994% kept T HB2 LEU 67 - QD1 LEU 40 4.42 +/- 0.47 2.649% * 0.2185% (0.41 0.02 0.02) = 0.006% HB VAL 18 - QD1 LEU 40 10.30 +/- 1.15 0.032% * 0.3651% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - QD1 LEU 40 9.28 +/- 0.31 0.043% * 0.2383% (0.45 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 14.29 +/- 0.82 0.003% * 0.1052% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 20.05 +/- 0.33 0.000% * 0.4906% (0.92 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 107.5: O HB2 LEU 40 - QD2 LEU 40 3.13 +/- 0.13 98.877% * 96.0608% (0.34 5.44 107.54) = 99.989% kept T HB2 LEU 67 - QD2 LEU 40 6.80 +/- 0.41 1.036% * 0.9281% (0.90 0.02 0.02) = 0.010% HB VAL 18 - QD2 LEU 40 11.32 +/- 1.10 0.055% * 1.0348% (1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 12.41 +/- 0.35 0.026% * 0.5445% (0.53 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.67 +/- 0.30 0.004% * 0.5037% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.71 +/- 0.29 0.001% * 0.9281% (0.90 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.745, support = 4.42, residual support = 107.5: O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 67.063% * 41.3168% (0.65 4.41 107.54) = 60.715% kept O T HB3 LEU 40 - QD1 LEU 40 2.42 +/- 0.23 31.184% * 57.4790% (0.90 4.43 107.54) = 39.276% kept T HG LEU 67 - QD1 LEU 40 4.33 +/- 0.93 1.705% * 0.2212% (0.76 0.02 0.02) = 0.008% QB ALA 120 - QD1 LEU 40 9.47 +/- 0.32 0.008% * 0.2888% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.05 +/- 0.54 0.023% * 0.0573% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - QD1 LEU 40 10.74 +/- 0.51 0.004% * 0.1872% (0.65 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.07 +/- 0.96 0.002% * 0.2888% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.19 +/- 1.40 0.008% * 0.0805% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.71 +/- 0.47 0.002% * 0.0805% (0.28 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 107.5: O T QD1 LEU 40 - HB2 LEU 40 2.33 +/- 0.34 74.983% * 99.3373% (1.00 4.44 107.54) = 99.985% kept O QD2 LEU 67 - HB2 LEU 67 2.96 +/- 0.31 22.778% * 0.0370% (0.08 0.02 60.75) = 0.011% QD2 LEU 67 - HB2 LEU 40 6.00 +/- 0.69 0.413% * 0.4012% (0.90 0.02 0.02) = 0.002% T QD1 LEU 40 - HB2 LEU 67 4.42 +/- 0.47 1.826% * 0.0412% (0.09 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 17.69 +/- 0.38 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.95 +/- 0.27 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 107.5: O T QD1 LEU 40 - HB3 LEU 40 2.42 +/- 0.23 99.519% * 99.3099% (1.00 4.43 107.54) = 99.998% kept QD2 LEU 67 - HB3 LEU 40 6.35 +/- 0.97 0.415% * 0.4022% (0.90 0.02 0.02) = 0.002% T QD1 LEU 40 - HB3 LEU 115 10.74 +/- 0.51 0.015% * 0.0526% (0.12 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 11.06 +/- 1.02 0.015% * 0.0472% (0.11 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 9.33 +/- 0.43 0.035% * 0.0197% (0.04 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 17.27 +/- 0.37 0.001% * 0.1683% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 4.34, residual support = 107.5: O T QD2 LEU 40 - HG LEU 40 2.10 +/- 0.02 95.414% * 96.5907% (0.87 4.34 107.54) = 99.993% kept T QD1 LEU 67 - HG LEU 40 4.57 +/- 0.56 1.116% * 0.4288% (0.84 0.02 0.02) = 0.005% QD1 ILE 119 - HG LEU 115 3.81 +/- 0.14 2.751% * 0.0521% (0.10 0.02 11.90) = 0.002% QG2 ILE 103 - HG LEU 40 8.19 +/- 0.22 0.028% * 0.3728% (0.73 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 5.44 +/- 0.75 0.523% * 0.0168% (0.03 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 7.50 +/- 0.73 0.057% * 0.0830% (0.16 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 8.18 +/- 0.89 0.033% * 0.0899% (0.18 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.34 +/- 0.50 0.027% * 0.0830% (0.16 0.02 0.33) = 0.000% T QD1 LEU 67 - HG LEU 115 10.76 +/- 1.30 0.008% * 0.2483% (0.48 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 8.94 +/- 0.53 0.018% * 0.0799% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.37 +/- 0.20 0.012% * 0.0581% (0.11 0.02 39.84) = 0.000% T QD2 LEU 40 - HG LEU 115 12.95 +/- 0.91 0.002% * 0.2578% (0.50 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 14.44 +/- 1.38 0.001% * 0.4453% (0.87 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.08 +/- 0.72 0.002% * 0.2158% (0.42 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.48 +/- 0.73 0.004% * 0.0695% (0.14 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 12.25 +/- 0.42 0.002% * 0.0899% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 15.70 +/- 1.54 0.001% * 0.3114% (0.61 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 16.65 +/- 1.12 0.000% * 0.2578% (0.50 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 16.22 +/- 0.81 0.000% * 0.1803% (0.35 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.99 +/- 0.94 0.000% * 0.0521% (0.10 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 14.87 +/- 0.46 0.001% * 0.0168% (0.03 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.65, residual support = 70.7: O T QG2 VAL 41 - QG1 VAL 41 2.07 +/- 0.03 88.113% * 96.3726% (0.87 3.65 70.77) = 99.946% kept QD2 LEU 98 - QG1 VAL 41 3.16 +/- 0.46 10.308% * 0.4181% (0.69 0.02 31.00) = 0.051% T QD1 LEU 73 - QG1 VAL 41 4.44 +/- 0.23 0.960% * 0.1879% (0.31 0.02 0.02) = 0.002% QD2 LEU 63 - QG2 VAL 18 6.94 +/- 0.57 0.073% * 0.4172% (0.69 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.00 +/- 0.58 0.185% * 0.1436% (0.24 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 8.23 +/- 0.57 0.025% * 0.4035% (0.66 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 9.30 +/- 0.77 0.012% * 0.5459% (0.90 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.35 +/- 0.29 0.046% * 0.1436% (0.24 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 10.16 +/- 1.05 0.008% * 0.4181% (0.69 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.29 +/- 0.49 0.136% * 0.0225% (0.04 0.02 6.33) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.97 +/- 0.34 0.014% * 0.1879% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 10.15 +/- 0.65 0.007% * 0.3195% (0.52 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.25 +/- 1.02 0.007% * 0.3195% (0.52 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 6.99 +/- 0.53 0.072% * 0.0284% (0.05 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.20 +/- 0.66 0.013% * 0.0293% (0.05 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.35 +/- 0.47 0.011% * 0.0101% (0.02 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 9.83 +/- 0.55 0.008% * 0.0101% (0.02 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 14.52 +/- 1.25 0.001% * 0.0225% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.44, residual support = 9.38: QB ALA 34 - QG2 VAL 41 2.98 +/- 0.29 99.129% * 83.5808% (0.18 1.44 9.38) = 99.979% kept HG2 LYS+ 99 - QG2 VAL 41 7.18 +/- 0.26 0.594% * 1.3119% (0.20 0.02 0.02) = 0.009% QG2 THR 77 - QG2 VAL 41 10.70 +/- 0.30 0.056% * 6.2711% (0.95 0.02 0.02) = 0.004% QB ALA 88 - QG2 VAL 41 10.45 +/- 0.38 0.067% * 4.0209% (0.61 0.02 0.02) = 0.003% HG2 LYS+ 38 - QG2 VAL 41 9.64 +/- 0.30 0.096% * 1.8432% (0.28 0.02 0.02) = 0.002% QG2 THR 23 - QG2 VAL 41 10.68 +/- 0.79 0.058% * 2.9721% (0.45 0.02 0.02) = 0.002% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.34, support = 3.43, residual support = 30.9: T QB LEU 98 - QG2 VAL 41 3.24 +/- 0.06 54.847% * 88.4132% (0.34 3.44 31.00) = 99.559% kept HG LEU 73 - QG2 VAL 41 3.44 +/- 0.62 44.439% * 0.4649% (0.31 0.02 0.02) = 0.424% HG12 ILE 19 - QG2 VAL 41 8.25 +/- 0.83 0.212% * 1.5031% (1.00 0.02 0.02) = 0.007% HB3 LEU 67 - QG2 VAL 41 9.23 +/- 0.38 0.109% * 1.0348% (0.69 0.02 0.02) = 0.002% HG LEU 80 - QG2 VAL 41 9.93 +/- 0.69 0.073% * 1.4538% (0.97 0.02 0.02) = 0.002% T HB2 LEU 80 - QG2 VAL 41 10.04 +/- 0.86 0.070% * 1.2062% (0.80 0.02 0.02) = 0.002% HB3 LYS+ 74 - QG2 VAL 41 9.51 +/- 0.24 0.086% * 0.9137% (0.61 0.02 0.02) = 0.002% QB ALA 61 - QG2 VAL 41 11.32 +/- 0.25 0.031% * 1.2582% (0.84 0.02 0.02) = 0.001% HG2 LYS+ 102 - QG2 VAL 41 9.79 +/- 0.60 0.076% * 0.3354% (0.22 0.02 0.02) = 0.001% HD3 LYS+ 121 - QG2 VAL 41 12.21 +/- 1.07 0.023% * 0.9745% (0.65 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 13.31 +/- 0.40 0.012% * 1.4766% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 12.97 +/- 0.54 0.014% * 0.7332% (0.49 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 14.70 +/- 1.30 0.008% * 0.2324% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 10.43 +/- 0.31 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.27 A violated in 20 structures by 7.16 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.37, residual support = 70.8: O HN VAL 41 - HB VAL 41 3.00 +/- 0.46 100.000% *100.0000% (0.47 4.37 70.77) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.92, residual support = 31.0: HN LEU 98 - QG1 VAL 41 3.71 +/- 0.24 85.165% * 99.4430% (0.98 2.92 31.00) = 99.993% kept HN LEU 98 - QD2 LEU 104 5.27 +/- 0.62 14.691% * 0.0366% (0.05 0.02 6.33) = 0.006% HN LEU 98 - QG2 VAL 18 11.02 +/- 0.78 0.144% * 0.5204% (0.75 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.596, support = 0.0196, residual support = 0.0196: QD PHE 60 - HB VAL 41 10.28 +/- 0.28 64.816% * 34.1212% (0.66 0.02 0.02) = 79.001% kept QE PHE 59 - HB VAL 41 12.14 +/- 0.73 25.105% * 12.0603% (0.23 0.02 0.02) = 10.816% kept HN LYS+ 66 - HB VAL 41 14.71 +/- 0.50 7.682% * 29.5320% (0.57 0.02 0.02) = 8.104% kept HN LYS+ 81 - HB VAL 41 17.83 +/- 0.48 2.397% * 24.2865% (0.47 0.02 0.02) = 2.079% Distance limit 4.02 A violated in 20 structures by 5.57 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.11, residual support = 23.6: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.583% * 99.2488% (0.98 5.11 23.61) = 99.998% kept HN LEU 73 - HA VAL 41 5.56 +/- 0.21 0.384% * 0.3885% (0.98 0.02 0.02) = 0.002% HN ILE 19 - HA VAL 41 8.46 +/- 0.28 0.031% * 0.2404% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 12.60 +/- 0.21 0.003% * 0.1223% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.08, residual support = 40.3: O HN VAL 43 - HA VAL 42 2.20 +/- 0.01 100.000% * 99.9074% (0.90 5.08 40.30) = 100.000% kept HN VAL 43 - HA PHE 55 17.78 +/- 0.26 0.000% * 0.0926% (0.21 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.0198, residual support = 0.0198: QD2 LEU 31 - QG2 VAL 41 2.39 +/- 0.25 99.593% * 16.0745% (0.34 0.02 0.02) = 98.988% kept QG2 VAL 83 - QG2 VAL 41 6.54 +/- 0.28 0.287% * 37.7342% (0.80 0.02 0.02) = 0.670% QD1 ILE 89 - QG2 VAL 41 7.61 +/- 0.25 0.120% * 46.1912% (0.98 0.02 0.02) = 0.342% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.653, support = 0.018, residual support = 14.3: T HB VAL 41 - HB VAL 42 6.27 +/- 0.21 44.647% * 8.6109% (0.84 0.02 23.61) = 57.975% kept HB2 LEU 71 - HB VAL 42 6.47 +/- 0.32 37.538% * 4.3431% (0.42 0.02 2.46) = 24.585% kept QB LYS+ 66 - HB VAL 42 8.94 +/- 0.33 5.459% * 8.9028% (0.87 0.02 0.02) = 7.329% kept HG2 PRO 93 - HB2 LYS+ 112 9.43 +/- 0.43 3.912% * 5.4621% (0.53 0.02 0.02) = 3.222% HG12 ILE 103 - HB VAL 42 10.77 +/- 0.86 2.004% * 7.7397% (0.75 0.02 0.02) = 2.339% QB LYS+ 65 - HB VAL 42 10.12 +/- 0.43 2.654% * 4.6944% (0.46 0.02 0.02) = 1.879% HB3 PRO 52 - HB2 LYS+ 112 10.72 +/- 0.61 1.838% * 3.8192% (0.37 0.02 0.02) = 1.059% T QB LYS+ 102 - HB VAL 42 12.62 +/- 0.79 0.711% * 5.7721% (0.56 0.02 0.02) = 0.619% HG2 PRO 93 - HB VAL 42 15.13 +/- 0.43 0.229% * 7.7397% (0.75 0.02 0.02) = 0.267% QB LYS+ 66 - HB2 LYS+ 112 15.32 +/- 0.36 0.210% * 6.2829% (0.61 0.02 0.02) = 0.199% HG LEU 123 - HB2 LYS+ 112 14.52 +/- 0.90 0.308% * 3.8192% (0.37 0.02 0.02) = 0.177% HG LEU 123 - HB VAL 42 15.36 +/- 0.69 0.214% * 5.4118% (0.53 0.02 0.02) = 0.174% QB LYS+ 65 - HB2 LYS+ 112 16.37 +/- 0.44 0.142% * 3.3129% (0.32 0.02 0.02) = 0.071% HB3 PRO 52 - HB VAL 42 19.19 +/- 0.39 0.055% * 5.4118% (0.53 0.02 0.02) = 0.045% HG12 ILE 103 - HB2 LYS+ 112 21.28 +/- 0.53 0.029% * 5.4621% (0.53 0.02 0.02) = 0.024% T HB VAL 41 - HB2 LYS+ 112 22.78 +/- 0.80 0.019% * 6.0769% (0.59 0.02 0.02) = 0.018% T QB LYS+ 102 - HB2 LYS+ 112 22.82 +/- 0.52 0.019% * 4.0735% (0.40 0.02 0.02) = 0.012% HB2 LEU 71 - HB2 LYS+ 112 24.57 +/- 0.44 0.012% * 3.0650% (0.30 0.02 0.02) = 0.006% Distance limit 3.62 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.37, residual support = 87.6: HN VAL 42 - QG2 VAL 42 2.69 +/- 0.25 89.585% * 99.1810% (0.64 5.37 87.67) = 99.958% kept HN LEU 73 - QG2 VAL 42 4.70 +/- 1.19 9.992% * 0.3691% (0.64 0.02 2.54) = 0.041% HN LYS+ 106 - QG2 VAL 42 8.35 +/- 0.90 0.167% * 0.3691% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.43 +/- 1.22 0.255% * 0.0807% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.17, residual support = 40.3: HN VAL 43 - QG2 VAL 42 3.92 +/- 0.14 100.000% *100.0000% (0.72 5.17 40.30) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 87.7: O T HA VAL 42 - QG1 VAL 42 2.40 +/- 0.17 93.234% * 96.9099% (0.97 4.00 87.67) = 99.984% kept HA THR 46 - QB ALA 47 3.79 +/- 0.02 6.240% * 0.2202% (0.44 0.02 12.67) = 0.015% HA GLN 90 - QB ALA 47 6.75 +/- 1.35 0.371% * 0.1570% (0.31 0.02 0.02) = 0.001% T HA GLN 17 - QG1 VAL 42 8.65 +/- 0.42 0.049% * 0.2939% (0.59 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.97 +/- 0.25 0.020% * 0.2549% (0.51 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 8.86 +/- 0.39 0.040% * 0.1163% (0.23 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 9.81 +/- 0.35 0.022% * 0.1347% (0.27 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.70 +/- 0.17 0.012% * 0.2369% (0.47 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.55 +/- 0.27 0.003% * 0.2743% (0.55 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.68 +/- 0.12 0.002% * 0.4184% (0.83 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.96 +/- 0.27 0.003% * 0.2939% (0.59 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 13.25 +/- 0.63 0.004% * 0.1819% (0.36 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 17.18 +/- 0.24 0.001% * 0.2538% (0.51 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.65 +/- 0.37 0.000% * 0.2538% (0.51 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.931, support = 2.0, residual support = 7.41: QD PHE 60 - QG1 VAL 42 3.02 +/- 0.21 90.682% * 95.7289% (0.93 2.00 7.42) = 99.961% kept QE PHE 59 - QG1 VAL 42 4.76 +/- 0.67 8.794% * 0.3384% (0.33 0.02 0.02) = 0.034% HN LYS+ 66 - QG1 VAL 42 7.71 +/- 0.27 0.356% * 0.8285% (0.81 0.02 0.02) = 0.003% QD PHE 60 - QB ALA 47 10.23 +/- 0.33 0.065% * 0.8267% (0.80 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 47 10.08 +/- 0.31 0.071% * 0.5884% (0.57 0.02 0.02) = 0.000% QE PHE 59 - QB ALA 47 12.06 +/- 0.37 0.024% * 0.2922% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 15.28 +/- 0.37 0.006% * 0.6814% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.67 +/- 0.18 0.002% * 0.7155% (0.70 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 1 structures by 0.01 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.96, residual support = 77.0: HN VAL 42 - QG1 VAL 42 3.75 +/- 0.08 64.351% * 77.4007% (0.77 5.46 87.67) = 87.423% kept HN LEU 73 - QG1 VAL 42 4.24 +/- 0.42 33.366% * 21.4659% (0.77 1.51 2.54) = 12.571% kept HN LYS+ 106 - QG1 VAL 42 7.86 +/- 0.46 0.890% * 0.2835% (0.77 0.02 0.02) = 0.004% HN ILE 19 - QG1 VAL 42 7.19 +/- 0.45 1.322% * 0.0620% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.47 +/- 0.11 0.031% * 0.2448% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.86 +/- 0.12 0.011% * 0.2448% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 16.28 +/- 0.35 0.010% * 0.2448% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.52 +/- 0.22 0.019% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.17, residual support = 40.3: HN VAL 43 - QG1 VAL 42 2.69 +/- 0.23 99.983% * 99.3984% (0.40 5.17 40.30) = 100.000% kept HN VAL 43 - QB ALA 47 12.98 +/- 0.14 0.009% * 0.3324% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 14.31 +/- 0.42 0.005% * 0.1247% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 15.03 +/- 0.48 0.004% * 0.1444% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.46 +/- 0.37 99.577% * 53.6601% (0.43 0.02 0.02) = 99.635% kept HN LEU 104 - QB ALA 47 18.68 +/- 0.29 0.423% * 46.3399% (0.37 0.02 0.02) = 0.365% Distance limit 4.10 A violated in 20 structures by 3.37 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.49, residual support = 14.9: HN TRP 49 - QB ALA 47 2.90 +/- 0.03 99.817% * 94.7414% (0.29 3.50 14.89) = 99.998% kept HE22 GLN 30 - QG1 VAL 42 9.22 +/- 0.38 0.102% * 0.9769% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 9.86 +/- 0.66 0.072% * 1.1237% (0.61 0.02 0.02) = 0.001% HE22 GLN 30 - QB ALA 47 14.93 +/- 0.68 0.006% * 1.2755% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 16.22 +/- 0.27 0.003% * 0.4152% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 23.35 +/- 0.54 0.000% * 1.4672% (0.79 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.389, support = 2.36, residual support = 10.4: O HN ALA 47 - QB ALA 47 2.46 +/- 0.04 94.254% * 96.0116% (0.39 2.36 10.38) = 99.907% kept QD PHE 95 - QG1 VAL 42 3.94 +/- 0.08 5.710% * 1.4601% (0.70 0.02 1.50) = 0.092% QD PHE 95 - QB ALA 47 9.51 +/- 0.19 0.029% * 1.9063% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.95 +/- 0.27 0.007% * 0.6220% (0.30 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.37, 0.76, 21.16 ppm): 15 chemical-shift based assignments, quality = 0.522, support = 4.3, residual support = 32.6: HB VAL 42 - QG1 VAL 43 5.19 +/- 0.48 6.002% * 68.4774% (0.62 4.79 40.30) = 71.531% kept HB3 ASP- 44 - QG1 VAL 43 6.16 +/- 0.56 4.946% * 28.1385% (0.34 3.60 15.74) = 24.222% kept HG LEU 98 - QG1 VAL 43 3.60 +/- 1.29 75.820% * 0.2691% (0.58 0.02 0.02) = 3.551% T HB3 LEU 73 - QG1 VAL 43 5.23 +/- 0.78 8.985% * 0.3179% (0.69 0.02 9.63) = 0.497% QB ALA 84 - QG1 VAL 43 7.02 +/- 0.57 1.968% * 0.3179% (0.69 0.02 0.02) = 0.109% HG3 LYS+ 106 - QG1 VAL 43 7.96 +/- 1.05 0.738% * 0.3935% (0.85 0.02 0.02) = 0.051% HB3 PRO 93 - QG1 VAL 43 10.08 +/- 0.97 0.243% * 0.3331% (0.72 0.02 0.02) = 0.014% HB3 LEU 80 - QG1 VAL 43 8.18 +/- 1.03 0.908% * 0.0823% (0.18 0.02 0.02) = 0.013% HB2 LEU 63 - QG1 VAL 43 9.25 +/- 0.40 0.212% * 0.1157% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 33 - QG1 VAL 43 10.60 +/- 0.93 0.083% * 0.2523% (0.54 0.02 0.02) = 0.004% HG3 LYS+ 102 - QG1 VAL 43 11.27 +/- 1.11 0.061% * 0.3331% (0.72 0.02 0.02) = 0.004% HG3 LYS+ 65 - QG1 VAL 43 14.26 +/- 0.57 0.015% * 0.2857% (0.62 0.02 0.02) = 0.001% HB2 LYS+ 112 - QG1 VAL 43 16.35 +/- 0.67 0.008% * 0.3608% (0.78 0.02 0.02) = 0.000% QB ALA 124 - QG1 VAL 43 16.16 +/- 0.68 0.007% * 0.2189% (0.47 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.52 +/- 1.17 0.006% * 0.1037% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 20 structures by 1.21 A, eliminated. Peak unassigned. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 2.03, residual support = 8.36: T HH2 TRP 27 - QG1 VAL 43 2.09 +/- 0.45 68.337% * 37.8946% (0.31 1.32 8.36) = 56.839% kept T HZ3 TRP 27 - QG1 VAL 43 2.64 +/- 0.81 31.663% * 62.1054% (0.22 2.96 8.36) = 43.161% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.31, residual support = 60.1: HN VAL 43 - QG1 VAL 43 2.28 +/- 0.34 100.000% *100.0000% (0.80 5.31 60.07) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.7, residual support = 15.7: HN ASP- 44 - QG2 VAL 43 2.91 +/- 0.22 93.196% * 97.7015% (0.39 3.70 15.74) = 99.980% kept HN ASN 28 - QD2 LEU 31 4.97 +/- 0.60 6.041% * 0.2468% (0.18 0.02 15.47) = 0.016% HN ASN 28 - QG2 VAL 43 7.96 +/- 0.59 0.259% * 0.8603% (0.63 0.02 0.02) = 0.002% HN ASP- 44 - QD2 LEU 31 7.87 +/- 0.34 0.276% * 0.1514% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - QG2 VAL 43 10.15 +/- 0.61 0.057% * 0.4903% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 8.70 +/- 0.52 0.148% * 0.1407% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.58 +/- 0.35 0.010% * 0.3179% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 13.13 +/- 0.26 0.012% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.24, residual support = 60.1: O HN VAL 43 - HB VAL 43 2.91 +/- 0.29 100.000% *100.0000% (0.87 4.24 60.07) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.5, residual support = 16.4: HN MET 96 - HB VAL 43 3.44 +/- 0.41 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 4.06 A violated in 3 structures by 0.03 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 12.6: T QD PHE 45 - HB3 ASP- 44 5.85 +/- 0.17 100.000% *100.0000% (0.80 0.02 12.62) = 100.000% kept Distance limit 4.16 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.39, residual support = 35.4: O HN ASP- 44 - HB3 ASP- 44 3.31 +/- 0.21 99.987% * 99.1573% (0.98 3.39 35.42) = 100.000% kept HN GLU- 25 - HB3 ASP- 44 18.01 +/- 0.41 0.004% * 0.5754% (0.97 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASP- 44 15.91 +/- 0.44 0.009% * 0.2673% (0.45 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.923, support = 2.0, residual support = 6.02: HA LYS+ 74 - HB2 ASP- 44 3.49 +/- 0.23 99.922% * 99.1399% (0.92 2.00 6.02) = 99.999% kept T HA MET 92 - HB2 ASP- 44 11.61 +/- 0.51 0.078% * 0.8601% (0.80 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.4: O HN ASP- 44 - HB2 ASP- 44 2.43 +/- 0.11 99.997% * 99.0570% (0.98 3.03 35.42) = 100.000% kept HN GLU- 25 - HB2 ASP- 44 16.75 +/- 0.38 0.001% * 0.6439% (0.97 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASP- 44 14.83 +/- 0.45 0.002% * 0.2991% (0.45 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 3.91, residual support = 23.9: O HN PHE 45 - HA ASP- 44 2.28 +/- 0.01 81.447% * 18.8554% (0.18 4.04 12.62) = 50.709% kept O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 18.540% * 80.5174% (0.80 3.77 35.42) = 49.291% kept HN ALA 110 - HA ASP- 44 9.88 +/- 0.36 0.013% * 0.1819% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 16.97 +/- 0.40 0.000% * 0.4453% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2604 (5.97, 4.29, 51.33 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.74: HA PHE 95 - HA ASP- 44 2.46 +/- 0.21 100.000% *100.0000% (0.87 2.00 4.74) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.2: T HB THR 94 - HB2 PHE 45 2.91 +/- 0.27 99.739% * 93.5636% (0.65 2.96 27.17) = 99.999% kept QB SER 85 - HB2 PHE 45 10.35 +/- 0.51 0.056% * 0.9440% (0.97 0.02 0.02) = 0.001% QB SER 48 - HB2 PHE 45 10.95 +/- 0.25 0.040% * 0.7476% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.16 +/- 0.45 0.062% * 0.3337% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 9.83 +/- 0.49 0.082% * 0.1713% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.92 +/- 0.17 0.009% * 0.4761% (0.49 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.24 +/- 0.34 0.005% * 0.2439% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.95 +/- 0.32 0.001% * 0.9030% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.64 +/- 0.42 0.001% * 0.9440% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 20.57 +/- 0.35 0.001% * 0.9253% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.93 +/- 0.51 0.001% * 0.5538% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.93 +/- 0.40 0.001% * 0.1936% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.27, residual support = 10.7: QG2 THR 77 - HB2 PHE 45 3.56 +/- 0.16 95.638% * 95.3645% (0.45 2.27 10.74) = 99.963% kept QG2 ILE 56 - HB2 PHE 45 6.19 +/- 0.21 3.632% * 0.8402% (0.45 0.02 0.02) = 0.033% QB ALA 88 - HB2 PHE 45 8.26 +/- 0.28 0.664% * 0.2892% (0.15 0.02 0.02) = 0.002% QG2 THR 23 - HB2 PHE 45 13.43 +/- 0.42 0.034% * 1.7728% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.75 +/- 0.27 0.030% * 1.2123% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 24.10 +/- 0.80 0.001% * 0.5211% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 11.8: T QG2 ILE 89 - HB2 PHE 45 2.38 +/- 0.32 99.976% * 98.0573% (1.00 0.75 11.81) = 100.000% kept QG1 VAL 83 - HB2 PHE 45 10.07 +/- 0.28 0.022% * 1.4837% (0.57 0.02 0.58) = 0.000% QD1 LEU 104 - HB2 PHE 45 14.81 +/- 0.36 0.002% * 0.4590% (0.18 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.68, residual support = 10.7: QG2 THR 77 - HB3 PHE 45 2.19 +/- 0.16 99.894% * 97.2566% (0.87 2.68 10.74) = 100.000% kept QB ALA 88 - HB3 PHE 45 8.68 +/- 0.29 0.030% * 0.8280% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 7.95 +/- 1.31 0.073% * 0.1653% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 13.15 +/- 0.54 0.002% * 0.3135% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 16.19 +/- 0.42 0.001% * 0.2578% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.44 +/- 0.33 0.000% * 0.5404% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.46 +/- 0.41 0.000% * 0.6384% (0.76 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 11.8: T QG2 ILE 89 - HB3 PHE 45 2.42 +/- 0.39 100.000% *100.0000% (0.69 0.75 11.81) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.91, residual support = 77.2: O QD PHE 45 - HB2 PHE 45 2.47 +/- 0.03 99.998% * 98.4737% (0.65 3.91 77.18) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 16.10 +/- 0.42 0.001% * 0.6976% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 18.42 +/- 1.14 0.001% * 0.6747% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.64 +/- 1.31 0.000% * 0.1539% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.66, residual support = 77.2: O HN PHE 45 - HB2 PHE 45 2.13 +/- 0.03 99.770% * 98.9604% (0.73 3.66 77.18) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.02 +/- 0.08 0.199% * 0.1659% (0.22 0.02 12.62) = 0.000% HN ALA 110 - HB2 PHE 45 8.30 +/- 0.42 0.030% * 0.6879% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 16.30 +/- 0.35 0.001% * 0.1858% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 77.2: O QD PHE 45 - HB3 PHE 45 2.35 +/- 0.02 99.999% * 98.7027% (0.65 4.62 77.18) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 17.71 +/- 0.41 0.001% * 0.5929% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 19.73 +/- 1.19 0.000% * 0.5735% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 20.83 +/- 1.37 0.000% * 0.1308% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.99, residual support = 77.2: O HN PHE 45 - HB3 PHE 45 3.43 +/- 0.02 98.026% * 99.0451% (0.73 3.99 77.18) = 99.995% kept HN ASP- 44 - HB3 PHE 45 6.77 +/- 0.08 1.657% * 0.1524% (0.22 0.02 12.62) = 0.003% HN ALA 110 - HB3 PHE 45 9.05 +/- 0.48 0.306% * 0.6318% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 15.49 +/- 0.38 0.012% * 0.1707% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.19, residual support = 3.92: HA ASP- 76 - QG2 THR 46 2.49 +/- 0.41 100.000% *100.0000% (0.41 1.19 3.92) = 100.000% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.39, residual support = 34.5: HN THR 46 - QG2 THR 46 2.48 +/- 0.28 99.665% * 97.6986% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 7.03 +/- 0.46 0.209% * 0.7550% (1.00 0.02 0.02) = 0.002% HN MET 92 - QG2 THR 46 7.88 +/- 0.45 0.122% * 0.4274% (0.57 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 46 13.67 +/- 0.46 0.004% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 25.58 +/- 2.25 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.2, residual support = 12.7: HN ALA 47 - QG2 THR 46 2.84 +/- 0.59 98.648% * 97.9512% (0.25 3.20 12.67) = 99.971% kept QD PHE 95 - QG2 THR 46 7.62 +/- 0.70 1.352% * 2.0488% (0.84 0.02 0.02) = 0.029% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.301, support = 0.616, residual support = 0.439: QB CYS 50 - QG2 THR 46 3.91 +/- 0.70 41.754% * 71.0973% (0.31 0.75 0.57) = 76.101% kept QE LYS+ 74 - QG2 THR 46 3.55 +/- 0.99 58.121% * 16.0288% (0.28 0.19 0.02) = 23.882% kept HB2 PHE 72 - QG2 THR 46 10.99 +/- 0.59 0.089% * 6.1291% (1.00 0.02 0.02) = 0.014% HA ALA 64 - QG2 THR 46 12.94 +/- 0.69 0.034% * 2.5253% (0.41 0.02 0.02) = 0.002% HB3 ASN 69 - QG2 THR 46 19.90 +/- 0.70 0.002% * 4.2195% (0.69 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 1 structures by 0.02 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.77: O HN SER 48 - HA SER 48 2.74 +/- 0.02 99.997% * 99.4917% (0.49 2.61 9.77) = 100.000% kept HN SER 48 - HB2 SER 82 15.81 +/- 0.64 0.003% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.22 +/- 0.29 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2620 (9.45, 3.94, 63.31 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.61, residual support = 9.77: O HN SER 48 - QB SER 48 2.26 +/- 0.11 99.997% * 99.6158% (0.95 2.61 9.77) = 100.000% kept HN SER 48 - QB SER 85 13.12 +/- 0.48 0.003% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.38 +/- 0.27 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.02, residual support = 78.6: O HN TRP 49 - HB2 TRP 49 3.55 +/- 0.01 72.676% * 99.3335% (0.95 4.02 78.59) = 99.969% kept HN CYS 50 - HB2 TRP 49 4.18 +/- 0.05 27.322% * 0.0806% (0.15 0.02 1.50) = 0.031% HE22 GLN 30 - HB2 TRP 49 22.93 +/- 0.83 0.001% * 0.4824% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 32.46 +/- 0.74 0.000% * 0.1034% (0.20 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 78.6: O HD1 TRP 49 - HB2 TRP 49 3.92 +/- 0.01 99.978% * 24.4691% (0.80 0.02 78.59) = 99.981% kept HD2 HIS 22 - HB2 TRP 49 17.63 +/- 1.82 0.015% * 28.2088% (0.92 0.02 0.02) = 0.017% HN THR 23 - HB2 TRP 49 19.90 +/- 0.68 0.006% * 4.7150% (0.15 0.02 0.02) = 0.001% HN LEU 67 - HB2 TRP 49 26.86 +/- 0.32 0.001% * 13.7002% (0.45 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 TRP 49 33.17 +/- 0.98 0.000% * 28.9069% (0.95 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 20 structures by 0.14 A, eliminated. Peak unassigned. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 4.02, residual support = 78.6: O HN TRP 49 - HB3 TRP 49 2.51 +/- 0.01 95.486% * 99.3335% (0.79 4.02 78.59) = 99.996% kept HN CYS 50 - HB3 TRP 49 4.18 +/- 0.05 4.513% * 0.0806% (0.13 0.02 1.50) = 0.004% HE22 GLN 30 - HB3 TRP 49 22.20 +/- 0.84 0.000% * 0.4824% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.62 +/- 0.68 0.000% * 0.1034% (0.17 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 4.52, residual support = 78.6: O HD1 TRP 49 - HB3 TRP 49 3.05 +/- 0.05 99.993% * 98.6532% (0.67 4.52 78.59) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 16.78 +/- 1.86 0.004% * 0.5030% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 18.82 +/- 0.74 0.002% * 0.0841% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 27.22 +/- 0.25 0.000% * 0.2443% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.39 +/- 1.05 0.000% * 0.5154% (0.79 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.719, support = 0.0199, residual support = 3.47: HB2 PRO 52 - HB3 TRP 49 9.72 +/- 0.10 98.712% * 45.9163% (0.72 0.02 3.50) = 99.272% kept HB2 ASP- 62 - HB3 TRP 49 22.78 +/- 0.52 0.602% * 45.9163% (0.72 0.02 0.02) = 0.605% HG2 MET 96 - HB3 TRP 49 22.28 +/- 0.36 0.686% * 8.1674% (0.13 0.02 0.02) = 0.123% Distance limit 4.20 A violated in 20 structures by 5.52 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.40 +/- 0.19 47.504% * 16.1708% (0.47 0.02 0.02) = 49.221% kept QG GLU- 79 - HB3 TRP 49 12.83 +/- 0.64 39.228% * 13.9029% (0.41 0.02 0.02) = 34.945% kept QE LYS+ 112 - HB3 TRP 49 16.29 +/- 0.68 9.509% * 16.1708% (0.47 0.02 0.02) = 9.853% kept HB VAL 107 - HB3 TRP 49 19.56 +/- 0.56 3.133% * 27.0190% (0.79 0.02 0.02) = 5.423% kept QG GLN 32 - HB3 TRP 49 28.50 +/- 1.00 0.330% * 22.8711% (0.67 0.02 0.02) = 0.484% HG2 GLU- 29 - HB3 TRP 49 28.91 +/- 0.72 0.295% * 3.8655% (0.11 0.02 0.02) = 0.073% Distance limit 4.27 A violated in 20 structures by 6.68 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 0.0199, residual support = 3.0: QB ALA 47 - QB CYS 50 4.26 +/- 0.08 99.495% * 31.6712% (0.65 0.02 3.02) = 99.620% kept QB ALA 64 - QB CYS 50 12.26 +/- 0.42 0.180% * 31.6712% (0.65 0.02 0.02) = 0.180% QG1 VAL 42 - QB CYS 50 12.19 +/- 0.47 0.186% * 25.7579% (0.53 0.02 0.02) = 0.152% HG2 LYS+ 112 - QB CYS 50 12.85 +/- 0.78 0.139% * 10.8998% (0.22 0.02 0.02) = 0.048% Distance limit 3.88 A violated in 20 structures by 0.38 A, eliminated. Peak unassigned. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 1.5, residual support = 8.15: T HB2 CYS 53 - QB CYS 50 2.59 +/- 0.48 96.605% * 96.1176% (1.00 1.50 8.15) = 99.966% kept HD3 PRO 52 - QB CYS 50 5.47 +/- 0.35 3.268% * 0.9327% (0.73 0.02 0.02) = 0.033% HD2 PRO 58 - QB CYS 50 8.22 +/- 0.40 0.124% * 0.6252% (0.49 0.02 0.02) = 0.001% HA VAL 83 - QB CYS 50 17.83 +/- 0.37 0.001% * 0.5280% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.70 +/- 0.64 0.001% * 1.0285% (0.80 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 18.23 +/- 0.45 0.001% * 0.2860% (0.22 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.91 +/- 0.65 0.000% * 0.4821% (0.38 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 1.12, residual support = 5.97: O HN CYS 50 - QB CYS 50 2.82 +/- 0.07 96.001% * 33.0119% (0.80 1.00 6.34) = 92.267% kept HN TRP 49 - QB CYS 50 4.81 +/- 0.12 3.994% * 66.5013% (0.65 2.49 1.50) = 7.733% kept HN VAL 83 - QB CYS 50 16.41 +/- 0.31 0.003% * 0.2813% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.35 +/- 0.84 0.003% * 0.2056% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.55: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.991% * 94.9840% (0.87 2.81 9.55) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.41 +/- 0.32 0.008% * 0.7779% (1.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.93 +/- 0.30 0.000% * 0.7524% (0.97 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 18.41 +/- 0.58 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 20.11 +/- 0.35 0.000% * 0.4729% (0.61 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 17.53 +/- 0.10 0.000% * 0.1055% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 26.11 +/- 0.24 0.000% * 0.7375% (0.95 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 24.41 +/- 0.31 0.000% * 0.4414% (0.57 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 27.71 +/- 0.21 0.000% * 0.7197% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 27.41 +/- 0.32 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 1.5, residual support = 4.47: HD3 PRO 93 - HB2 PRO 52 2.89 +/- 0.31 87.876% * 92.2797% (0.98 1.50 4.48) = 99.825% kept QB PHE 55 - HB2 PRO 52 4.23 +/- 0.08 9.937% * 1.1587% (0.92 0.02 0.02) = 0.142% HB3 CYS 53 - HB2 PRO 52 5.65 +/- 0.44 2.013% * 1.2441% (0.99 0.02 48.87) = 0.031% HD2 ARG+ 54 - HB2 PRO 52 8.86 +/- 0.37 0.118% * 1.2114% (0.97 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 52 10.87 +/- 0.54 0.038% * 0.8622% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 14.91 +/- 0.33 0.005% * 0.3614% (0.29 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 96 15.27 +/- 0.61 0.005% * 0.2533% (0.20 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.59 +/- 0.50 0.003% * 0.3404% (0.27 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 18.25 +/- 0.61 0.002% * 0.3655% (0.29 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.84 +/- 0.63 0.001% * 0.3559% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 24.13 +/- 0.60 0.000% * 1.2114% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 24.25 +/- 0.59 0.000% * 0.3559% (0.28 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.409, support = 1.49, residual support = 4.46: T HD3 PRO 93 - HB3 PRO 52 3.65 +/- 0.21 77.902% * 92.4320% (0.41 1.50 4.48) = 99.551% kept QB PHE 55 - HB3 PRO 52 4.61 +/- 0.12 19.262% * 1.5772% (0.53 0.02 0.02) = 0.420% HB3 CYS 53 - HB3 PRO 52 6.72 +/- 0.48 2.313% * 0.7475% (0.25 0.02 48.87) = 0.024% T HD2 ARG+ 54 - HB3 PRO 52 8.81 +/- 0.56 0.408% * 0.5933% (0.20 0.02 0.02) = 0.003% HB2 PHE 59 - HB3 PRO 52 12.31 +/- 0.55 0.055% * 2.4004% (0.80 0.02 0.02) = 0.002% HD3 PRO 93 - QB LYS+ 81 13.33 +/- 0.67 0.038% * 0.1414% (0.05 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 17.61 +/- 0.59 0.007% * 0.1809% (0.06 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 16.09 +/- 0.81 0.012% * 0.0857% (0.03 0.02 0.02) = 0.000% T HD3 PRO 68 - HB3 PRO 52 25.83 +/- 0.61 0.001% * 1.3440% (0.45 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 21.52 +/- 0.32 0.002% * 0.2754% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 22.29 +/- 0.61 0.002% * 0.0681% (0.02 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 27.34 +/- 0.21 0.000% * 0.1542% (0.05 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.277, support = 0.0199, residual support = 0.0199: QB ALA 110 - HB2 PRO 52 2.90 +/- 0.32 99.529% * 2.7932% (0.28 0.02 0.02) = 99.451% kept HB3 LEU 115 - HB2 PRO 52 10.49 +/- 0.61 0.051% * 8.3913% (0.84 0.02 0.02) = 0.152% HG LEU 40 - HG2 MET 96 9.68 +/- 0.85 0.112% * 2.4650% (0.25 0.02 0.02) = 0.098% HG LEU 73 - HG2 MET 96 9.99 +/- 1.06 0.084% * 2.8481% (0.28 0.02 0.02) = 0.086% HG2 LYS+ 102 - HG2 MET 96 10.69 +/- 1.25 0.060% * 2.9446% (0.29 0.02 0.02) = 0.063% QB ALA 61 - HB2 PRO 52 11.78 +/- 0.33 0.026% * 4.8900% (0.49 0.02 0.02) = 0.045% HG LEU 115 - HB2 PRO 52 11.20 +/- 0.48 0.033% * 2.7932% (0.28 0.02 0.02) = 0.033% HB3 LEU 115 - HG2 MET 96 12.73 +/- 0.73 0.017% * 2.4650% (0.25 0.02 0.02) = 0.015% HB3 LEU 67 - HG2 MET 96 14.43 +/- 0.54 0.009% * 1.9091% (0.19 0.02 0.02) = 0.006% HG LEU 67 - HG2 MET 96 14.84 +/- 0.85 0.008% * 2.1430% (0.21 0.02 0.02) = 0.006% QG LYS+ 66 - HB2 PRO 52 18.40 +/- 0.63 0.002% * 8.3913% (0.84 0.02 0.02) = 0.006% QB ALA 110 - HG2 MET 96 12.50 +/- 0.50 0.019% * 0.8205% (0.08 0.02 0.02) = 0.006% HG LEU 80 - HG2 MET 96 13.02 +/- 0.99 0.017% * 0.9109% (0.09 0.02 0.02) = 0.005% HG LEU 73 - HB2 PRO 52 19.02 +/- 0.52 0.001% * 9.6953% (0.97 0.02 0.02) = 0.005% QB ALA 61 - HG2 MET 96 14.81 +/- 0.28 0.007% * 1.4365% (0.14 0.02 0.02) = 0.004% QG LYS+ 66 - HG2 MET 96 16.94 +/- 0.86 0.003% * 2.4650% (0.25 0.02 0.02) = 0.003% HG LEU 80 - HB2 PRO 52 17.65 +/- 0.77 0.002% * 3.1007% (0.31 0.02 0.02) = 0.003% QB ALA 120 - HB2 PRO 52 17.40 +/- 0.39 0.002% * 2.7932% (0.28 0.02 0.02) = 0.002% HG LEU 40 - HB2 PRO 52 21.37 +/- 0.81 0.001% * 8.3913% (0.84 0.02 0.02) = 0.002% HG LEU 115 - HG2 MET 96 15.08 +/- 1.30 0.006% * 0.8205% (0.08 0.02 0.02) = 0.002% HG LEU 67 - HB2 PRO 52 21.47 +/- 1.04 0.001% * 7.2951% (0.73 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 PRO 52 21.50 +/- 0.76 0.001% * 6.4990% (0.65 0.02 0.02) = 0.002% QB ALA 120 - HG2 MET 96 15.45 +/- 0.66 0.005% * 0.8205% (0.08 0.02 0.02) = 0.002% HG12 ILE 19 - HG2 MET 96 16.17 +/- 0.99 0.004% * 0.6570% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 102 - HB2 PRO 52 26.75 +/- 1.54 0.000% * 10.0239% (1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB2 PRO 52 22.02 +/- 0.55 0.001% * 2.2366% (0.22 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.634, support = 0.019, residual support = 3.81: HB3 PRO 93 - HD2 PRO 52 7.10 +/- 0.61 87.006% * 7.1341% (0.65 0.02 4.48) = 84.968% kept QB ALA 84 - HD2 PRO 52 11.59 +/- 0.42 4.975% * 7.5752% (0.69 0.02 0.02) = 5.159% kept HB3 ASP- 44 - HD2 PRO 52 12.27 +/- 0.75 3.395% * 10.8097% (0.98 0.02 0.02) = 5.023% kept HG2 LYS+ 111 - HD2 PRO 52 13.51 +/- 0.41 1.919% * 9.2114% (0.84 0.02 0.02) = 2.420% HB3 LEU 80 - HD2 PRO 52 15.90 +/- 1.07 0.751% * 10.8097% (0.98 0.02 0.02) = 1.112% HB2 LEU 63 - HD2 PRO 52 17.09 +/- 0.61 0.458% * 11.0280% (1.00 0.02 0.02) = 0.691% T QB ALA 88 - HD2 PRO 52 14.88 +/- 0.45 1.088% * 1.9314% (0.18 0.02 0.02) = 0.288% HG LEU 98 - HD2 PRO 52 21.02 +/- 1.01 0.136% * 8.8306% (0.80 0.02 0.02) = 0.165% HB2 LEU 31 - HD2 PRO 52 25.28 +/- 0.58 0.045% * 9.8903% (0.90 0.02 0.02) = 0.061% QB ALA 124 - HD2 PRO 52 25.83 +/- 0.59 0.039% * 9.8903% (0.90 0.02 0.02) = 0.053% T HG3 LYS+ 106 - HD2 PRO 52 20.61 +/- 0.85 0.155% * 1.7016% (0.15 0.02 0.02) = 0.036% HG2 LYS+ 99 - HD2 PRO 52 28.39 +/- 0.58 0.022% * 6.2436% (0.57 0.02 0.02) = 0.019% HG2 LYS+ 38 - HD2 PRO 52 32.86 +/- 0.42 0.009% * 4.9442% (0.45 0.02 0.02) = 0.006% Distance limit 3.95 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.8, residual support = 204.1: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.991% * 98.0223% (0.80 7.80 204.09) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.32 +/- 0.24 0.009% * 0.3112% (0.99 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.41 +/- 0.61 0.000% * 0.3030% (0.97 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 19.53 +/- 0.38 0.000% * 0.2031% (0.65 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 16.44 +/- 0.58 0.000% * 0.0550% (0.18 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 21.23 +/- 0.66 0.000% * 0.2280% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 18.52 +/- 0.36 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 23.46 +/- 0.42 0.000% * 0.0699% (0.22 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.26 +/- 0.49 0.000% * 0.2970% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 28.48 +/- 0.48 0.000% * 0.1904% (0.61 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.39 +/- 0.38 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.37 +/- 0.41 0.000% * 0.0550% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.17 +/- 0.46 0.000% * 0.1408% (0.45 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.8, residual support = 204.1: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.606% * 98.7147% (0.87 7.80 204.09) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.83 +/- 0.73 0.394% * 0.1095% (0.38 0.02 48.87) = 0.000% HA ILE 89 - HD2 PRO 52 13.09 +/- 0.51 0.001% * 0.1309% (0.45 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.56 +/- 0.58 0.000% * 0.2694% (0.92 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 17.91 +/- 0.54 0.000% * 0.0450% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.35 +/- 0.71 0.000% * 0.2337% (0.80 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.64 +/- 1.95 0.000% * 0.1888% (0.65 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.34 +/- 0.69 0.000% * 0.1770% (0.61 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 29.55 +/- 0.92 0.000% * 0.1309% (0.45 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 16.2: O HA1 GLY 51 - HD3 PRO 52 2.56 +/- 0.20 99.913% * 95.5623% (0.76 3.95 16.21) = 100.000% kept HB THR 77 - HD3 PRO 52 9.33 +/- 0.23 0.050% * 0.5680% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.61 +/- 0.31 0.026% * 0.2840% (0.45 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 13.11 +/- 0.33 0.007% * 0.5290% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 15.42 +/- 0.53 0.002% * 0.5847% (0.92 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 16.93 +/- 0.52 0.001% * 0.5680% (0.90 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.09 +/- 0.34 0.000% * 0.6112% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.14 +/- 0.42 0.000% * 0.1109% (0.18 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 29.57 +/- 0.41 0.000% * 0.5494% (0.87 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 38.01 +/- 2.29 0.000% * 0.5072% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 35.21 +/- 1.43 0.000% * 0.1253% (0.20 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.46, residual support = 16.2: O HA1 GLY 51 - HD2 PRO 52 3.22 +/- 0.30 99.704% * 92.5553% (0.34 5.46 16.21) = 99.997% kept HB THR 77 - HD2 PRO 52 9.04 +/- 0.26 0.233% * 0.9598% (0.97 0.02 0.02) = 0.002% HA ASP- 44 - HD2 PRO 52 12.08 +/- 0.57 0.043% * 0.9858% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 14.84 +/- 0.58 0.012% * 0.5233% (0.53 0.02 0.02) = 0.000% T HA SER 85 - HD2 PRO 52 16.78 +/- 0.54 0.006% * 0.9598% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.86 +/- 0.47 0.002% * 0.5233% (0.53 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.38 +/- 0.53 0.001% * 0.8920% (0.90 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 27.69 +/- 0.99 0.000% * 0.4459% (0.45 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.46 +/- 0.61 0.000% * 0.4459% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 25.39 +/- 0.52 0.000% * 0.1535% (0.15 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 36.64 +/- 2.38 0.000% * 0.9924% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 33.83 +/- 1.68 0.000% * 0.5631% (0.57 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 204.1: O HG2 PRO 52 - HD3 PRO 52 2.36 +/- 0.17 99.068% * 98.9770% (0.90 6.60 204.09) = 99.999% kept HG2 MET 92 - HD3 PRO 52 5.56 +/- 0.91 0.926% * 0.1256% (0.38 0.02 0.02) = 0.001% HB2 GLU- 79 - HD3 PRO 52 14.57 +/- 0.48 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% QG GLU- 114 - HD3 PRO 52 14.03 +/- 0.81 0.002% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.59 +/- 0.33 0.002% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 27.98 +/- 0.57 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.02 +/- 0.78 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.6, residual support = 204.1: O HG3 PRO 52 - HD3 PRO 52 2.85 +/- 0.18 99.405% * 98.7385% (0.97 6.60 204.09) = 100.000% kept T HB2 PRO 93 - HD3 PRO 52 6.75 +/- 0.32 0.585% * 0.0614% (0.20 0.02 4.48) = 0.000% HG2 PRO 58 - HD3 PRO 52 13.41 +/- 0.26 0.009% * 0.2994% (0.97 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 22.34 +/- 0.99 0.000% * 0.0773% (0.25 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.78 +/- 1.12 0.000% * 0.2863% (0.92 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 29.01 +/- 0.54 0.000% * 0.1632% (0.53 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.11 +/- 0.54 0.000% * 0.0957% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 37.68 +/- 3.13 0.000% * 0.2782% (0.90 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.6, residual support = 204.1: O HB3 PRO 52 - HD3 PRO 52 3.58 +/- 0.15 97.377% * 95.7818% (0.57 6.60 204.09) = 99.989% kept HG2 ARG+ 54 - HD3 PRO 52 7.19 +/- 0.33 1.751% * 0.4852% (0.95 0.02 0.02) = 0.009% HB ILE 56 - HD3 PRO 52 8.10 +/- 0.34 0.783% * 0.1279% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 12.77 +/- 0.64 0.052% * 0.3920% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 14.77 +/- 0.63 0.022% * 0.3523% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 17.31 +/- 0.47 0.008% * 0.3318% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 20.82 +/- 0.50 0.003% * 0.4735% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.43 +/- 0.43 0.001% * 0.4950% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.12 +/- 0.43 0.001% * 0.4284% (0.84 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 25.41 +/- 0.55 0.001% * 0.2904% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.19 +/- 0.49 0.001% * 0.1583% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 29.26 +/- 0.44 0.000% * 0.5028% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 23.46 +/- 0.45 0.001% * 0.1015% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.60 +/- 0.51 0.000% * 0.0791% (0.15 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 48.9: HN CYS 53 - HD3 PRO 52 3.52 +/- 0.42 99.989% * 99.3000% (0.61 6.08 48.87) = 100.000% kept HN LEU 80 - HD3 PRO 52 16.99 +/- 0.59 0.009% * 0.2020% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 23.82 +/- 0.52 0.001% * 0.3483% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 27.88 +/- 0.44 0.000% * 0.1497% (0.28 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2643 (9.58, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.95, residual support = 16.2: HN GLY 51 - HD3 PRO 52 2.42 +/- 0.17 99.999% * 99.5263% (0.92 3.95 16.21) = 100.000% kept HN VAL 107 - HD3 PRO 52 16.44 +/- 0.44 0.001% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.626, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.69 +/- 0.19 85.566% * 16.5352% (0.61 0.02 0.02) = 83.201% kept HN PHE 55 - HD2 PRO 52 6.32 +/- 0.19 14.345% * 19.7962% (0.73 0.02 0.02) = 16.699% kept HN ASP- 62 - HD2 PRO 52 16.02 +/- 0.60 0.054% * 25.1660% (0.92 0.02 0.02) = 0.080% HN ALA 88 - HD2 PRO 52 17.86 +/- 0.42 0.029% * 6.7978% (0.25 0.02 0.02) = 0.012% HN LEU 31 - HD2 PRO 52 24.26 +/- 0.60 0.005% * 26.3097% (0.97 0.02 0.02) = 0.007% HN LYS+ 38 - HD2 PRO 52 30.94 +/- 0.53 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 20 structures by 0.60 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.19, residual support = 48.9: HN CYS 53 - HD2 PRO 52 2.43 +/- 0.41 99.998% * 99.4070% (0.61 7.19 48.87) = 100.000% kept HN LEU 80 - HD2 PRO 52 16.28 +/- 0.70 0.002% * 0.1712% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 22.82 +/- 0.72 0.000% * 0.2950% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.76 +/- 0.63 0.000% * 0.1268% (0.28 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.15: QB CYS 50 - HB3 CYS 53 2.43 +/- 0.59 99.750% * 96.8478% (0.92 1.50 8.15) = 99.997% kept QE LYS+ 74 - HB3 CYS 53 8.37 +/- 0.57 0.214% * 1.3233% (0.95 0.02 0.02) = 0.003% HB3 ASP- 78 - HB3 CYS 53 11.25 +/- 0.79 0.033% * 0.7920% (0.57 0.02 0.02) = 0.000% HB2 PHE 72 - HB3 CYS 53 16.29 +/- 0.36 0.003% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 26.25 +/- 0.42 0.000% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.15: T QB CYS 50 - HB2 CYS 53 2.59 +/- 0.48 99.864% * 96.3763% (0.92 1.50 8.15) = 99.998% kept QE LYS+ 74 - HB2 CYS 53 8.85 +/- 0.57 0.116% * 1.2484% (0.90 0.02 0.02) = 0.002% HB3 ASP- 78 - HB2 CYS 53 11.95 +/- 0.76 0.018% * 0.2438% (0.18 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 16.47 +/- 0.51 0.003% * 0.7881% (0.57 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 26.35 +/- 0.68 0.000% * 1.3434% (0.97 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.75 +/- 0.18 99.899% * 14.3765% (0.95 0.02 0.02) = 99.933% kept QB ALA 91 - HA CYS 53 10.35 +/- 0.89 0.049% * 13.6298% (0.90 0.02 0.02) = 0.047% HG2 LYS+ 74 - HA CYS 53 10.00 +/- 0.47 0.047% * 5.1841% (0.34 0.02 0.02) = 0.017% QB ALA 34 - HA CYS 53 19.09 +/- 0.25 0.001% * 12.1694% (0.80 0.02 0.02) = 0.001% QG2 THR 39 - HA CYS 53 19.67 +/- 0.40 0.001% * 13.6298% (0.90 0.02 0.02) = 0.001% QG2 THR 23 - HA CYS 53 17.83 +/- 0.52 0.001% * 6.8136% (0.45 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 18.53 +/- 0.49 0.001% * 8.6043% (0.57 0.02 0.02) = 0.001% T HG LEU 71 - HA CYS 53 21.20 +/- 1.14 0.001% * 4.6908% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 24.68 +/- 0.84 0.000% * 5.7039% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 30.50 +/- 0.62 0.000% * 15.1978% (1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.91, residual support = 42.2: O HN CYS 53 - HA CYS 53 2.70 +/- 0.01 99.998% * 99.1346% (0.61 4.91 42.19) = 100.000% kept HN LEU 80 - HA CYS 53 17.35 +/- 0.46 0.001% * 0.2498% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.39 +/- 0.32 0.000% * 0.4305% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 24.39 +/- 0.31 0.000% * 0.1850% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.04, residual support = 42.2: O HN CYS 53 - HB2 CYS 53 2.85 +/- 0.49 99.996% * 99.1559% (0.61 5.04 42.19) = 100.000% kept HN LEU 80 - HB2 CYS 53 17.27 +/- 0.61 0.003% * 0.2436% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 22.33 +/- 0.45 0.001% * 0.4199% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 25.34 +/- 0.48 0.000% * 0.1805% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.86, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.2, residual support = 31.0: HN ARG+ 54 - HB2 CYS 53 3.33 +/- 0.13 93.759% * 98.9294% (0.97 5.20 31.05) = 99.992% kept HN PHE 55 - HB2 CYS 53 5.27 +/- 0.14 6.199% * 0.1216% (0.31 0.02 0.02) = 0.008% HN ASP- 62 - HB2 CYS 53 12.34 +/- 0.64 0.040% * 0.3726% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 23.42 +/- 0.53 0.001% * 0.3533% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 29.45 +/- 0.50 0.000% * 0.2230% (0.57 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.867, support = 5.2, residual support = 31.0: HN ARG+ 54 - HB3 CYS 53 3.68 +/- 0.27 99.921% * 99.1468% (0.87 5.20 31.05) = 100.000% kept HN ASP- 62 - HB3 CYS 53 12.54 +/- 0.59 0.076% * 0.2314% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 22.86 +/- 0.70 0.002% * 0.1972% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 29.03 +/- 0.53 0.000% * 0.4245% (0.97 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.63, residual support = 160.0: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.77 +/- 0.16 99.464% * 99.3482% (0.87 4.63 160.04) = 99.999% kept QB ALA 57 - HD2 ARG+ 54 7.17 +/- 0.81 0.534% * 0.0979% (0.20 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD2 ARG+ 54 17.19 +/- 0.76 0.002% * 0.1102% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 25.27 +/- 0.94 0.000% * 0.2218% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 29.37 +/- 1.32 0.000% * 0.2218% (0.45 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 160.0: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.937% * 98.2706% (0.87 3.55 160.04) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.90 +/- 0.66 0.045% * 0.3107% (0.49 0.02 2.45) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 7.72 +/- 0.65 0.016% * 0.5111% (0.80 0.02 31.05) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 11.90 +/- 0.77 0.001% * 0.3871% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 13.63 +/- 1.04 0.001% * 0.1592% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 25.88 +/- 1.54 0.000% * 0.3614% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.55, residual support = 160.0: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.5126% (1.00 3.55 160.04) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 24.72 +/- 1.31 0.000% * 0.4874% (0.87 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 160.0: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.68 +/- 0.30 99.343% * 99.1953% (0.87 3.74 160.04) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 7.20 +/- 0.98 0.655% * 0.1209% (0.20 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 18.29 +/- 1.06 0.001% * 0.1360% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 26.01 +/- 1.12 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 29.18 +/- 1.32 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 4.03, residual support = 160.0: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.48 +/- 0.21 99.962% * 92.3713% (0.49 4.03 160.04) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 10.23 +/- 0.67 0.022% * 0.9346% (0.99 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 11.61 +/- 1.29 0.012% * 0.3876% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 15.20 +/- 1.16 0.002% * 0.5719% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 21.42 +/- 0.97 0.000% * 0.6847% (0.73 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 21.97 +/- 0.85 0.000% * 0.7876% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 22.18 +/- 0.65 0.000% * 0.7550% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 24.06 +/- 0.95 0.000% * 0.4961% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 27.93 +/- 1.07 0.000% * 0.7206% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 29.17 +/- 1.06 0.000% * 0.6100% (0.65 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 28.16 +/- 1.63 0.000% * 0.3876% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 29.69 +/- 0.93 0.000% * 0.4227% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 36.43 +/- 1.07 0.000% * 0.8704% (0.92 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2660 (2.04, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 4.08, residual support = 160.0: O HB2 ARG+ 54 - HD3 ARG+ 54 3.44 +/- 0.24 99.917% * 95.6171% (0.73 4.08 160.04) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 11.96 +/- 0.66 0.065% * 0.2651% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 19.27 +/- 0.98 0.004% * 0.6223% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 17.28 +/- 0.90 0.007% * 0.2200% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 20.61 +/- 0.98 0.003% * 0.5164% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 21.20 +/- 1.64 0.002% * 0.1793% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 28.04 +/- 1.13 0.000% * 0.6223% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 26.56 +/- 1.76 0.001% * 0.4172% (0.65 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 28.26 +/- 1.18 0.000% * 0.6223% (0.97 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 25.48 +/- 1.23 0.001% * 0.1793% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 36.07 +/- 0.95 0.000% * 0.6392% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 31.61 +/- 0.86 0.000% * 0.0995% (0.15 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 5.11, residual support = 160.0: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.975% * 96.4410% (0.92 5.11 160.04) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 9.22 +/- 0.65 0.006% * 0.2644% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 8.22 +/- 0.86 0.019% * 0.0809% (0.20 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 14.01 +/- 1.26 0.000% * 0.0809% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 20.16 +/- 0.97 0.000% * 0.4087% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 21.05 +/- 0.86 0.000% * 0.4006% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 21.15 +/- 0.65 0.000% * 0.4051% (0.99 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 23.20 +/- 0.85 0.000% * 0.3866% (0.95 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 28.47 +/- 0.69 0.000% * 0.4051% (0.99 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 27.86 +/- 0.69 0.000% * 0.3545% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 28.67 +/- 0.85 0.000% * 0.3665% (0.90 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 23.35 +/- 0.83 0.000% * 0.0809% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 27.05 +/- 0.69 0.000% * 0.1261% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 35.68 +/- 0.83 0.000% * 0.1989% (0.49 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.17, residual support = 160.0: O HB2 ARG+ 54 - HG3 ARG+ 54 2.60 +/- 0.08 99.995% * 91.8028% (0.31 5.17 160.04) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 16.43 +/- 0.80 0.002% * 0.8787% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 18.83 +/- 0.71 0.001% * 0.6974% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 20.82 +/- 0.64 0.000% * 0.7898% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 17.17 +/- 0.79 0.001% * 0.2275% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 19.57 +/- 0.97 0.001% * 0.4315% (0.38 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 26.26 +/- 0.95 0.000% * 1.1270% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 25.07 +/- 0.72 0.000% * 0.7898% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 27.45 +/- 0.94 0.000% * 1.0312% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 27.20 +/- 0.82 0.000% * 0.6974% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 22.84 +/- 0.67 0.000% * 0.1774% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 30.68 +/- 0.76 0.000% * 0.5597% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 35.19 +/- 1.00 0.000% * 0.7898% (0.69 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 160.0: O HA ARG+ 54 - HG3 ARG+ 54 2.88 +/- 0.72 99.991% * 98.2676% (1.00 4.89 160.04) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 17.09 +/- 0.70 0.005% * 0.2439% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 22.22 +/- 0.61 0.001% * 0.2601% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 19.87 +/- 0.68 0.002% * 0.0704% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 29.58 +/- 0.78 0.000% * 0.3942% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 29.97 +/- 0.65 0.000% * 0.2601% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 31.08 +/- 0.78 0.000% * 0.1803% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 32.86 +/- 1.58 0.000% * 0.1118% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 37.38 +/- 0.76 0.000% * 0.2116% (0.53 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.764, support = 3.74, residual support = 160.0: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.68 +/- 0.30 100.000% * 99.7134% (0.76 3.74 160.04) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 23.26 +/- 0.98 0.000% * 0.2866% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.63, residual support = 160.0: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.77 +/- 0.16 96.568% * 98.6684% (0.87 4.63 160.04) = 99.990% kept QB PHE 55 - HG3 ARG+ 54 6.06 +/- 0.69 2.788% * 0.2392% (0.49 0.02 2.45) = 0.007% HB3 CYS 53 - HG3 ARG+ 54 6.62 +/- 0.59 0.595% * 0.3935% (0.80 0.02 31.05) = 0.002% HD3 PRO 93 - HG3 ARG+ 54 10.67 +/- 0.85 0.039% * 0.2981% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 13.06 +/- 0.65 0.009% * 0.1225% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 25.55 +/- 0.88 0.000% * 0.2782% (0.57 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2667 (7.87, 1.60, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.41, residual support = 160.0: HN ARG+ 54 - HG3 ARG+ 54 3.79 +/- 0.31 99.972% * 99.3074% (0.87 6.41 160.04) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 15.10 +/- 0.77 0.028% * 0.1879% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 29.10 +/- 0.71 0.001% * 0.1601% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 34.55 +/- 0.76 0.000% * 0.3446% (0.97 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.11, residual support = 160.0: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.951% * 99.1504% (0.87 5.11 160.04) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 6.28 +/- 0.22 0.048% * 0.0885% (0.20 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 14.58 +/- 1.57 0.000% * 0.0535% (0.12 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 14.32 +/- 0.83 0.000% * 0.0535% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 17.40 +/- 0.99 0.000% * 0.0995% (0.22 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.94 +/- 0.36 0.000% * 0.0236% (0.05 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 25.94 +/- 0.77 0.000% * 0.2005% (0.45 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 27.90 +/- 0.94 0.000% * 0.2005% (0.45 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 27.86 +/- 0.69 0.000% * 0.1035% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 28.37 +/- 0.67 0.000% * 0.0266% (0.06 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.14, support = 2.87, residual support = 34.9: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 94.028% * 18.3197% (0.12 2.39 34.93) = 80.507% kept O HB3 PRO 68 - HG3 PRO 68 2.86 +/- 0.23 5.955% * 70.0423% (0.22 4.90 34.93) = 19.493% kept QB GLU- 15 - HG3 PRO 68 7.73 +/- 0.79 0.016% * 0.3418% (0.27 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.05 +/- 0.80 0.001% * 0.3418% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 16.39 +/- 0.85 0.000% * 1.2809% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 17.07 +/- 0.80 0.000% * 0.7787% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 20.32 +/- 0.71 0.000% * 1.2809% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 15.15 +/- 0.53 0.000% * 0.1802% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 22.11 +/- 0.31 0.000% * 0.6754% (0.53 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 24.64 +/- 0.37 0.000% * 1.2809% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 18.95 +/- 0.70 0.000% * 0.2541% (0.20 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.81 +/- 0.87 0.000% * 0.1536% (0.12 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 16.42 +/- 0.74 0.000% * 0.0678% (0.05 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 26.02 +/- 0.84 0.000% * 1.0723% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 20.16 +/- 0.66 0.000% * 0.2078% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 16.78 +/- 0.49 0.000% * 0.0678% (0.05 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 19.08 +/- 0.95 0.000% * 0.0854% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 29.71 +/- 0.53 0.000% * 1.1851% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 26.66 +/- 0.74 0.000% * 0.5756% (0.45 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 26.70 +/- 0.79 0.000% * 0.5756% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 25.44 +/- 0.64 0.000% * 0.3418% (0.27 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 26.45 +/- 0.57 0.000% * 0.2541% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.61 +/- 0.72 0.000% * 0.3162% (0.25 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 34.64 +/- 0.67 0.000% * 0.3201% (0.25 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.739, support = 4.72, residual support = 137.5: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.94 +/- 0.11 42.286% * 84.2347% (0.87 4.74 160.04) = 82.025% kept O HD3 PRO 68 - HG3 PRO 68 2.82 +/- 0.22 54.432% * 14.3259% (0.15 4.63 34.93) = 17.957% kept QB PHE 55 - HG2 ARG+ 54 6.08 +/- 0.75 2.313% * 0.1994% (0.49 0.02 2.45) = 0.011% HB3 CYS 53 - HG2 ARG+ 54 5.70 +/- 0.43 0.933% * 0.3281% (0.80 0.02 31.05) = 0.007% HD3 PRO 93 - HG2 ARG+ 54 9.99 +/- 0.50 0.029% * 0.2485% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 13.03 +/- 0.56 0.006% * 0.1022% (0.25 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 17.37 +/- 0.37 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 25.37 +/- 0.70 0.000% * 0.2320% (0.57 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 24.59 +/- 0.59 0.000% * 0.0875% (0.21 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.64 +/- 0.33 0.000% * 0.0532% (0.13 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 28.06 +/- 1.39 0.000% * 0.0948% (0.23 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.74 +/- 0.45 0.000% * 0.0663% (0.16 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 4.03, residual support = 160.0: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.48 +/- 0.21 100.000% * 99.8676% (0.31 4.03 160.04) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 28.16 +/- 1.63 0.000% * 0.1324% (0.08 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 160.0: O T HA ARG+ 54 - HG2 ARG+ 54 2.70 +/- 0.31 99.974% * 97.7615% (1.00 5.00 160.04) = 100.000% kept HA ALA 124 - HG3 PRO 68 12.93 +/- 1.24 0.013% * 0.1023% (0.26 0.02 0.02) = 0.000% T HA LEU 115 - HG2 ARG+ 54 16.99 +/- 0.64 0.003% * 0.2372% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 14.64 +/- 0.51 0.005% * 0.0468% (0.12 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 21.27 +/- 0.44 0.001% * 0.2530% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 19.86 +/- 0.77 0.001% * 0.0685% (0.18 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.75 +/- 0.62 0.001% * 0.0633% (0.16 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 19.48 +/- 0.70 0.001% * 0.0549% (0.14 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 29.68 +/- 0.68 0.000% * 0.3833% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 22.91 +/- 0.51 0.000% * 0.0675% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 29.12 +/- 0.49 0.000% * 0.2530% (0.65 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 25.22 +/- 0.42 0.000% * 0.1043% (0.27 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 21.35 +/- 0.81 0.001% * 0.0290% (0.07 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 30.46 +/- 0.43 0.000% * 0.1753% (0.45 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 22.45 +/- 0.71 0.000% * 0.0183% (0.05 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 32.24 +/- 1.59 0.000% * 0.1087% (0.28 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.86 +/- 0.30 0.000% * 0.0675% (0.17 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 36.74 +/- 0.40 0.000% * 0.2057% (0.53 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 6.5, residual support = 160.0: HN ARG+ 54 - HG2 ARG+ 54 3.08 +/- 0.13 99.966% * 99.0560% (0.87 6.50 160.04) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 14.95 +/- 0.40 0.008% * 0.1847% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.94 +/- 0.40 0.019% * 0.0493% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 16.28 +/- 0.68 0.005% * 0.0904% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.88 +/- 0.41 0.001% * 0.0420% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 28.30 +/- 0.50 0.000% * 0.1574% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 26.26 +/- 0.40 0.000% * 0.0813% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 33.97 +/- 0.43 0.000% * 0.3388% (0.97 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.955, support = 0.0198, residual support = 0.0198: QB ALA 57 - HB3 ARG+ 54 6.26 +/- 0.04 98.659% * 19.4000% (0.97 0.02 0.02) = 98.967% kept HD3 LYS+ 111 - HB3 ARG+ 54 15.28 +/- 0.62 0.482% * 19.7041% (0.98 0.02 0.02) = 0.491% HD2 LYS+ 74 - HB3 ARG+ 54 14.60 +/- 0.39 0.619% * 14.5972% (0.73 0.02 0.02) = 0.468% QD LYS+ 65 - HB3 ARG+ 54 18.45 +/- 0.94 0.160% * 3.5205% (0.18 0.02 0.02) = 0.029% HB3 LEU 123 - HB3 ARG+ 54 25.00 +/- 0.39 0.024% * 19.4000% (0.97 0.02 0.02) = 0.024% QD LYS+ 33 - HB3 ARG+ 54 27.98 +/- 0.95 0.013% * 19.4000% (0.97 0.02 0.02) = 0.013% HB2 LYS+ 121 - HB3 ARG+ 54 22.77 +/- 0.31 0.043% * 3.9782% (0.20 0.02 0.02) = 0.009% Distance limit 3.34 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.39, residual support = 160.0: O HN ARG+ 54 - HB3 ARG+ 54 2.17 +/- 0.31 99.998% * 98.9926% (0.87 4.39 160.04) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 14.77 +/- 0.16 0.002% * 0.2733% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 28.08 +/- 0.49 0.000% * 0.2329% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 33.54 +/- 0.36 0.000% * 0.5013% (0.97 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.38, residual support = 160.0: O HN ARG+ 54 - HB2 ARG+ 54 3.35 +/- 0.25 99.947% * 99.0601% (0.87 6.38 160.04) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 14.42 +/- 0.18 0.017% * 0.1885% (0.53 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 16.40 +/- 1.71 0.010% * 0.0508% (0.14 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 15.15 +/- 1.59 0.016% * 0.0236% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 20.77 +/- 3.39 0.004% * 0.0334% (0.09 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 18.82 +/- 0.86 0.004% * 0.0277% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 28.86 +/- 0.46 0.000% * 0.1606% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 33.94 +/- 0.36 0.000% * 0.3457% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 22.85 +/- 2.70 0.001% * 0.0155% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 24.77 +/- 2.64 0.001% * 0.0182% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 28.02 +/- 0.96 0.000% * 0.0457% (0.13 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 35.36 +/- 3.08 0.000% * 0.0300% (0.08 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 21.1: QE PHE 59 - HA LEU 115 3.00 +/- 0.56 98.927% * 83.3682% (0.25 1.50 21.14) = 99.986% kept HN PHE 59 - HA ARG+ 54 8.86 +/- 0.16 0.231% * 1.8547% (0.41 0.02 0.02) = 0.005% QD PHE 60 - HA LEU 115 8.27 +/- 0.66 0.352% * 0.7859% (0.17 0.02 0.02) = 0.003% HN PHE 59 - HA LEU 115 8.07 +/- 0.22 0.389% * 0.5707% (0.13 0.02 21.14) = 0.003% QD PHE 60 - HA ARG+ 54 11.63 +/- 0.29 0.047% * 2.5542% (0.57 0.02 0.02) = 0.001% QE PHE 59 - HA ARG+ 54 12.90 +/- 0.29 0.025% * 3.6125% (0.80 0.02 0.02) = 0.001% HN LYS+ 66 - HA LEU 115 12.73 +/- 0.32 0.025% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 18.21 +/- 0.20 0.003% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 22.19 +/- 0.33 0.001% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 22.96 +/- 0.27 0.001% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 6.36, residual support = 160.0: O HN ARG+ 54 - HA ARG+ 54 2.71 +/- 0.01 84.128% * 98.7614% (0.97 6.36 160.04) = 99.981% kept O HN PHE 55 - HA ARG+ 54 3.58 +/- 0.02 15.820% * 0.0993% (0.31 0.02 2.45) = 0.019% HN ASP- 62 - HA LEU 115 10.22 +/- 0.27 0.030% * 0.0936% (0.29 0.02 0.02) = 0.000% HN ASP- 62 - HA ARG+ 54 12.45 +/- 0.17 0.009% * 0.3043% (0.95 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 14.61 +/- 0.20 0.003% * 0.0955% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 12.42 +/- 0.22 0.009% * 0.0305% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.71 +/- 0.40 0.000% * 0.0888% (0.28 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 26.84 +/- 0.49 0.000% * 0.2885% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.04 +/- 0.30 0.000% * 0.0560% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 31.99 +/- 0.41 0.000% * 0.1821% (0.57 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.65, residual support = 17.6: HN ILE 56 - QB PHE 55 2.54 +/- 0.03 99.617% * 97.6417% (0.57 4.65 17.57) = 99.999% kept HN LYS+ 111 - QB PHE 55 6.55 +/- 0.30 0.365% * 0.1650% (0.22 0.02 0.02) = 0.001% HN LEU 63 - QB PHE 55 12.38 +/- 0.15 0.008% * 0.5091% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 11.97 +/- 0.22 0.009% * 0.1848% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.86 +/- 0.44 0.000% * 0.6191% (0.84 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 18.47 +/- 0.44 0.001% * 0.1650% (0.22 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 26.58 +/- 0.71 0.000% * 0.7153% (0.97 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.15, residual support = 20.0: O HN PHE 55 - QB PHE 55 2.00 +/- 0.02 99.081% * 97.4918% (0.73 3.15 19.98) = 99.995% kept HN ARG+ 54 - QB PHE 55 4.38 +/- 0.03 0.916% * 0.5171% (0.61 0.02 2.45) = 0.005% HN ASP- 62 - QB PHE 55 11.40 +/- 0.11 0.003% * 0.7870% (0.92 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.32 +/- 0.40 0.000% * 0.2126% (0.25 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.64 +/- 0.39 0.000% * 0.8228% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.57 +/- 0.37 0.000% * 0.1687% (0.20 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 0.019, residual support = 0.019: QD PHE 60 - QB PHE 55 10.24 +/- 0.17 90.469% * 36.5548% (0.90 0.02 0.02) = 94.793% kept HN LYS+ 66 - QB PHE 55 16.25 +/- 0.14 5.678% * 16.7569% (0.41 0.02 0.02) = 2.727% HN LYS+ 81 - QB PHE 55 19.64 +/- 0.38 1.826% * 40.3993% (0.99 0.02 0.02) = 2.115% HE3 TRP 27 - QB PHE 55 19.30 +/- 0.35 2.026% * 6.2891% (0.15 0.02 0.02) = 0.365% Distance limit 3.54 A violated in 20 structures by 6.69 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.19, residual support = 111.8: O HN ILE 56 - HB ILE 56 2.35 +/- 0.07 99.977% * 95.7766% (0.25 5.19 111.83) = 100.000% kept QE PHE 60 - HB ILE 56 10.28 +/- 0.27 0.015% * 0.8380% (0.57 0.02 0.02) = 0.000% HN LEU 63 - HB ILE 56 11.38 +/- 0.15 0.008% * 0.5049% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 19.73 +/- 0.43 0.000% * 1.4802% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 26.25 +/- 0.81 0.000% * 1.4002% (0.95 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.625, support = 1.74, residual support = 9.27: QE PHE 95 - HB ILE 56 4.29 +/- 0.08 64.544% * 34.2420% (0.84 0.75 1.13) = 50.444% kept QD PHE 55 - HB ILE 56 4.76 +/- 0.18 35.238% * 61.6113% (0.41 2.74 17.57) = 49.552% kept HD1 TRP 49 - HB ILE 56 11.58 +/- 0.39 0.170% * 0.8355% (0.76 0.02 0.02) = 0.003% HN LEU 67 - HB ILE 56 17.01 +/- 0.15 0.017% * 1.0835% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 18.36 +/- 1.82 0.012% * 0.6631% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.29 +/- 0.45 0.006% * 0.9483% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 17.99 +/- 0.39 0.012% * 0.3729% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 27.59 +/- 0.83 0.001% * 0.2434% (0.22 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.31, residual support = 111.8: O T QD1 ILE 56 - HB ILE 56 2.18 +/- 0.06 99.997% * 98.8361% (0.87 4.31 111.83) = 100.000% kept QD2 LEU 73 - HB ILE 56 14.13 +/- 1.12 0.002% * 0.3207% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 18.10 +/- 0.83 0.000% * 0.4743% (0.90 0.02 0.02) = 0.000% T QD2 LEU 123 - HB ILE 56 15.54 +/- 0.38 0.001% * 0.1319% (0.25 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.71 +/- 0.47 0.000% * 0.2371% (0.45 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.98, residual support = 111.8: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.995% * 98.7396% (0.87 3.98 111.83) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.58 +/- 0.99 0.002% * 0.3473% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 13.85 +/- 0.70 0.001% * 0.5136% (0.90 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 12.14 +/- 0.35 0.002% * 0.1428% (0.25 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 18.33 +/- 0.48 0.000% * 0.2567% (0.45 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 15.02 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 4.46, residual support = 111.8: T QG2 ILE 56 - QD1 ILE 56 3.24 +/- 0.02 99.442% * 98.1098% (0.72 4.46 111.83) = 99.999% kept QB ALA 91 - QD1 ILE 56 9.36 +/- 1.11 0.290% * 0.1776% (0.29 0.02 0.02) = 0.001% QG2 THR 77 - QD1 ILE 56 8.82 +/- 0.20 0.249% * 0.1139% (0.19 0.02 0.02) = 0.000% T QB ALA 34 - QD1 ILE 56 15.78 +/- 0.25 0.008% * 0.5312% (0.87 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.73 +/- 0.42 0.004% * 0.5641% (0.93 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 15.71 +/- 0.30 0.008% * 0.1776% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 24.27 +/- 0.55 0.001% * 0.3258% (0.54 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 2.63, residual support = 6.75: QB ALA 110 - QD1 ILE 56 2.39 +/- 0.27 90.753% * 94.1021% (0.85 2.63 6.75) = 99.980% kept HB3 LEU 115 - QD1 ILE 56 3.57 +/- 0.24 9.132% * 0.1776% (0.21 0.02 0.02) = 0.019% QB ALA 61 - QD1 ILE 56 7.85 +/- 0.12 0.084% * 0.7958% (0.94 0.02 0.02) = 0.001% QG LYS+ 66 - QD1 ILE 56 11.19 +/- 0.55 0.011% * 0.6918% (0.82 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 14.22 +/- 0.63 0.002% * 0.7818% (0.93 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.94 +/- 0.39 0.002% * 0.5478% (0.65 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD1 ILE 56 13.08 +/- 0.80 0.004% * 0.2218% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 13.11 +/- 0.31 0.004% * 0.1989% (0.24 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.81 +/- 0.71 0.001% * 0.7362% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 17.64 +/- 0.52 0.001% * 0.6662% (0.79 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.81 +/- 0.79 0.003% * 0.1231% (0.15 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 14.69 +/- 0.63 0.002% * 0.1776% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 17.03 +/- 0.73 0.001% * 0.3279% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.89 +/- 1.44 0.000% * 0.4515% (0.54 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.98, residual support = 111.8: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.900% * 97.7910% (0.85 3.98 111.83) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.60 +/- 0.38 0.063% * 0.1693% (0.29 0.02 2.28) = 0.000% HB3 MET 92 - QD1 ILE 56 7.38 +/- 0.55 0.033% * 0.2255% (0.39 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 11.63 +/- 0.70 0.002% * 0.4192% (0.72 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.50 +/- 0.23 0.001% * 0.2059% (0.36 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 14.13 +/- 0.22 0.001% * 0.3106% (0.54 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 16.83 +/- 0.65 0.000% * 0.4392% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 17.66 +/- 0.61 0.000% * 0.4392% (0.76 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 15.02 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 4.31, residual support = 111.8: O T HB ILE 56 - QD1 ILE 56 2.18 +/- 0.06 99.843% * 96.9984% (0.72 4.31 111.83) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.75 +/- 0.10 0.117% * 0.5283% (0.85 0.02 0.22) = 0.001% HB2 MET 92 - QD1 ILE 56 8.56 +/- 0.37 0.029% * 0.5839% (0.94 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 10.41 +/- 0.20 0.009% * 0.2009% (0.32 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 13.85 +/- 0.81 0.002% * 0.1469% (0.24 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 18.51 +/- 0.31 0.000% * 0.5839% (0.94 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.27 +/- 0.36 0.001% * 0.1818% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 23.17 +/- 0.37 0.000% * 0.5283% (0.85 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 19.88 +/- 0.34 0.000% * 0.1166% (0.19 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 28.59 +/- 1.96 0.000% * 0.1311% (0.21 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.22, residual support = 7.38: T HA LYS+ 112 - QD1 ILE 56 3.05 +/- 0.14 99.813% * 97.7951% (0.79 1.22 7.38) = 99.999% kept HB THR 46 - QD1 ILE 56 8.91 +/- 0.25 0.167% * 0.5903% (0.29 0.02 0.02) = 0.001% HB2 HIS 122 - QD1 ILE 56 12.83 +/- 0.26 0.018% * 1.0828% (0.54 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.76 +/- 0.91 0.002% * 0.5318% (0.26 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 2.87, residual support = 7.73: HA ALA 110 - QD1 ILE 56 2.92 +/- 0.16 90.489% * 50.1506% (0.94 2.82 6.75) = 90.907% kept HA PHE 55 - QD1 ILE 56 4.34 +/- 0.19 9.224% * 49.2058% (0.76 3.42 17.57) = 9.092% kept HA VAL 107 - QD1 ILE 56 8.00 +/- 0.23 0.223% * 0.1347% (0.36 0.02 0.02) = 0.001% HA GLN 90 - QD1 ILE 56 13.07 +/- 0.59 0.012% * 0.3395% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.19 +/- 0.60 0.032% * 0.0895% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.99 +/- 0.27 0.020% * 0.0799% (0.21 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 11.94 +/- 0.21 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.66 A violated in 20 structures by 8.29 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.289, support = 0.0198, residual support = 14.3: HN PHE 59 - QD1 ILE 56 4.61 +/- 0.09 99.581% * 14.7032% (0.29 0.02 14.43) = 98.823% kept HN HIS 122 - QD1 ILE 56 11.73 +/- 0.17 0.373% * 41.3220% (0.82 0.02 0.02) = 1.041% HH2 TRP 87 - QD1 ILE 56 16.68 +/- 0.48 0.046% * 43.9748% (0.87 0.02 0.02) = 0.136% Distance limit 3.76 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 3.89, residual support = 19.7: HN ALA 57 - QD1 ILE 56 3.96 +/- 0.06 87.780% * 98.0710% (0.42 3.89 19.70) = 99.940% kept HE21 GLN 116 - QD1 ILE 56 5.84 +/- 1.12 12.149% * 0.4220% (0.36 0.02 0.02) = 0.060% HE21 GLN 90 - QD1 ILE 56 14.81 +/- 2.07 0.069% * 1.0851% (0.91 0.02 0.02) = 0.001% HD21 ASN 35 - QD1 ILE 56 23.41 +/- 0.73 0.002% * 0.4220% (0.36 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.5, residual support = 111.8: HN ILE 56 - QD1 ILE 56 3.28 +/- 0.16 99.477% * 95.1650% (0.24 4.50 111.83) = 99.996% kept QE PHE 60 - QD1 ILE 56 9.12 +/- 0.36 0.239% * 0.9594% (0.54 0.02 0.02) = 0.002% HN LEU 63 - QD1 ILE 56 8.84 +/- 0.21 0.278% * 0.5780% (0.32 0.02 0.02) = 0.002% HZ2 TRP 87 - QD1 ILE 56 17.14 +/- 0.40 0.005% * 1.6946% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 23.13 +/- 0.75 0.001% * 1.6030% (0.89 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 7.38: HN LYS+ 112 - QD1 ILE 56 3.67 +/- 0.10 99.856% * 97.4191% (0.50 1.74 7.38) = 99.999% kept HN VAL 75 - QD1 ILE 56 11.48 +/- 0.21 0.108% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 13.86 +/- 0.23 0.035% * 1.3791% (0.61 0.02 0.02) = 0.000% HN MET 11 - QD1 ILE 56 29.45 +/- 1.80 0.000% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 14.4: T HB3 PHE 59 - QG1 ILE 56 2.88 +/- 0.16 98.307% * 98.6769% (0.38 2.25 14.43) = 99.977% kept HB2 PHE 95 - QG1 ILE 56 5.75 +/- 0.28 1.693% * 1.3231% (0.57 0.02 1.13) = 0.023% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.472, support = 3.11, residual support = 16.0: T HB2 PHE 59 - QG1 ILE 56 3.69 +/- 0.13 73.808% * 23.6124% (0.34 2.25 14.43) = 50.532% kept QB PHE 55 - QG1 ILE 56 4.49 +/- 0.09 22.915% * 74.3842% (0.61 3.99 17.57) = 49.422% kept HD3 PRO 93 - QG1 ILE 56 6.69 +/- 0.26 2.139% * 0.4468% (0.73 0.02 0.02) = 0.028% HB3 CYS 53 - QG1 ILE 56 7.66 +/- 0.28 0.963% * 0.5518% (0.90 0.02 0.02) = 0.015% HD2 ARG+ 54 - QG1 ILE 56 10.33 +/- 0.47 0.163% * 0.5821% (0.95 0.02 0.02) = 0.003% HD3 PRO 68 - QG1 ILE 56 16.02 +/- 0.40 0.011% * 0.4227% (0.69 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 11.44 +/- 0.25 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 4.26 A violated in 20 structures by 7.17 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 14.4: QD PHE 59 - QG1 ILE 56 3.04 +/- 0.40 99.959% * 95.9861% (0.34 1.74 14.43) = 99.999% kept HN HIS 122 - QG1 ILE 56 12.07 +/- 0.23 0.032% * 1.3319% (0.41 0.02 0.02) = 0.000% HH2 TRP 87 - QG1 ILE 56 16.13 +/- 0.46 0.006% * 1.5769% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 18.58 +/- 0.33 0.002% * 1.1051% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 4.38, residual support = 111.8: O HN ILE 56 - HA ILE 56 2.93 +/- 0.00 99.834% * 95.0336% (0.25 4.38 111.83) = 99.999% kept QE PHE 60 - HA ILE 56 9.86 +/- 0.20 0.070% * 0.9855% (0.57 0.02 0.02) = 0.001% HN LEU 63 - HA ILE 56 9.36 +/- 0.14 0.096% * 0.5937% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 20.78 +/- 0.44 0.001% * 1.7406% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 27.23 +/- 0.78 0.000% * 1.6466% (0.95 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 16.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.04, residual support = 25.5: T HD2 PRO 58 - QB ALA 57 1.97 +/- 0.02 96.290% * 98.9252% (0.95 5.04 25.53) = 99.994% kept HB2 CYS 53 - QB ALA 57 3.65 +/- 0.56 3.710% * 0.1415% (0.34 0.02 0.02) = 0.006% T HA VAL 83 - QB ALA 57 18.09 +/- 0.36 0.000% * 0.4067% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 22.00 +/- 0.30 0.000% * 0.4112% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 21.96 +/- 0.26 0.000% * 0.1154% (0.28 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 16.31 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.46, residual support = 22.7: O HN ALA 57 - QB ALA 57 3.02 +/- 0.02 99.866% * 93.5521% (0.18 4.46 22.74) = 99.999% kept HE21 GLN 116 - QB ALA 57 9.95 +/- 1.39 0.098% * 0.5334% (0.22 0.02 0.02) = 0.001% HE21 GLN 17 - QB ALA 57 13.29 +/- 1.23 0.017% * 1.7397% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.77 +/- 0.13 0.011% * 1.3564% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 18.06 +/- 0.31 0.002% * 2.0011% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.66 +/- 0.21 0.005% * 0.8172% (0.34 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.1, residual support = 22.7: O HN ALA 57 - HA ALA 57 2.64 +/- 0.02 99.974% * 98.0872% (0.57 4.10 22.74) = 100.000% kept HE21 GLN 116 - HA ALA 57 11.44 +/- 1.60 0.019% * 0.5462% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 15.04 +/- 0.15 0.003% * 0.8149% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 15.27 +/- 1.33 0.003% * 0.2348% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 20.29 +/- 0.32 0.000% * 0.3169% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.81, residual support = 22.7: O T QB ALA 57 - HA ALA 57 2.12 +/- 0.00 99.838% * 92.7211% (0.53 2.81 22.74) = 99.999% kept HD2 LYS+ 74 - HA ALA 57 7.18 +/- 0.51 0.074% * 1.0481% (0.84 0.02 0.02) = 0.001% HG3 PRO 93 - HA ALA 57 7.08 +/- 0.58 0.081% * 0.2198% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 11.71 +/- 1.01 0.005% * 1.1253% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.94 +/- 0.34 0.001% * 1.1583% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.61 +/- 0.35 0.001% * 0.6108% (0.49 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 18.04 +/- 0.43 0.000% * 1.0481% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 19.09 +/- 0.44 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 18.28 +/- 0.37 0.000% * 0.1936% (0.15 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 20.04 +/- 1.08 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 24.67 +/- 0.32 0.000% * 0.8619% (0.69 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.27 +/- 1.25 0.000% * 0.3873% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.138, support = 0.0179, residual support = 0.0179: HN CYS 53 - HB2 PRO 58 11.18 +/- 0.16 96.768% * 5.7685% (0.15 0.02 0.02) = 89.292% kept HN SER 85 - HB2 PRO 58 25.01 +/- 0.36 0.775% * 29.9364% (0.80 0.02 0.02) = 3.712% HN GLN 32 - HB2 PRO 58 27.17 +/- 0.44 0.473% * 37.3861% (1.00 0.02 0.02) = 2.831% HN LEU 80 - HB2 PRO 58 23.38 +/- 0.45 1.163% * 11.5391% (0.31 0.02 0.02) = 2.147% HN ALA 34 - HB2 PRO 58 24.78 +/- 0.38 0.821% * 15.3699% (0.41 0.02 0.02) = 2.018% Distance limit 4.35 A violated in 20 structures by 6.82 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.29, residual support = 37.8: O HN PHE 59 - HB3 PRO 58 3.45 +/- 0.03 98.838% * 98.9656% (0.61 6.29 37.84) = 99.997% kept QE PHE 59 - HB3 PRO 58 8.36 +/- 0.09 0.490% * 0.4298% (0.83 0.02 37.84) = 0.002% QD PHE 60 - HB3 PRO 58 8.36 +/- 0.10 0.490% * 0.1206% (0.23 0.02 0.02) = 0.001% HN LYS+ 66 - HB3 PRO 58 10.14 +/- 0.18 0.154% * 0.3314% (0.64 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 13.47 +/- 0.25 0.028% * 0.0858% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 23.41 +/- 0.53 0.001% * 0.0669% (0.13 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 135.9: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 99.947% * 98.9949% (0.95 5.39 135.87) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 8.29 +/- 0.71 0.053% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 25.84 +/- 0.38 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 28.42 +/- 0.33 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 28.09 +/- 0.36 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 135.9: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.847% * 96.9581% (0.76 4.50 135.87) = 99.999% kept HA THR 46 - HG3 PRO 58 12.37 +/- 0.19 0.096% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 14.72 +/- 0.23 0.034% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.93 +/- 0.26 0.015% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.41 +/- 0.22 0.005% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 22.23 +/- 0.36 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 25.95 +/- 1.36 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.47 +/- 0.56 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.73, residual support = 25.5: HN ALA 57 - HD2 PRO 58 2.82 +/- 0.04 99.905% * 98.6217% (0.54 5.73 25.53) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 9.65 +/- 1.70 0.087% * 0.3936% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 14.75 +/- 0.21 0.005% * 0.5872% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 17.09 +/- 1.43 0.002% * 0.1692% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 20.00 +/- 0.41 0.001% * 0.2283% (0.36 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 135.9: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 98.294% * 97.7769% (0.72 6.52 135.87) = 99.998% kept HA THR 46 - HD3 PRO 58 10.18 +/- 0.13 0.351% * 0.3786% (0.91 0.02 0.02) = 0.001% HA GLN 17 - HD3 PRO 58 14.14 +/- 0.26 0.049% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.65 +/- 0.59 0.524% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.53 +/- 0.29 0.042% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.49 +/- 0.57 0.308% * 0.0139% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.54 +/- 0.25 0.007% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 11.35 +/- 0.78 0.207% * 0.0105% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 20.14 +/- 0.36 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 14.49 +/- 1.18 0.048% * 0.0139% (0.03 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.85 +/- 0.54 0.091% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.97 +/- 0.79 0.036% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 25.54 +/- 1.20 0.001% * 0.3141% (0.76 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 15.29 +/- 0.43 0.031% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.75 +/- 0.54 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 22.34 +/- 0.42 0.003% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 4.01, residual support = 25.5: HN ALA 57 - HD3 PRO 58 1.76 +/- 0.04 99.981% * 97.9362% (0.54 4.01 25.53) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 8.18 +/- 1.68 0.015% * 0.5585% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 13.10 +/- 0.19 0.001% * 0.8331% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 17.47 +/- 1.35 0.000% * 0.2400% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 11.11 +/- 0.68 0.002% * 0.0143% (0.02 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.72 +/- 0.37 0.000% * 0.3240% (0.36 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 14.58 +/- 0.50 0.000% * 0.0369% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 12.72 +/- 1.50 0.001% * 0.0106% (0.01 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.47 +/- 0.36 0.000% * 0.0216% (0.02 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 18.47 +/- 1.01 0.000% * 0.0247% (0.03 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 25.5: QB ALA 57 - HD3 PRO 58 3.06 +/- 0.04 99.518% * 96.7335% (0.87 3.30 25.53) = 99.999% kept HD2 LYS+ 74 - HD3 PRO 58 10.98 +/- 0.52 0.049% * 0.6298% (0.94 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 PRO 58 11.87 +/- 0.92 0.036% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 14.36 +/- 0.27 0.010% * 0.5698% (0.85 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 8.30 +/- 0.80 0.303% * 0.0137% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 15.23 +/- 0.25 0.007% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 17.17 +/- 0.35 0.003% * 0.4110% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 12.45 +/- 1.09 0.027% * 0.0148% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 12.86 +/- 0.64 0.019% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 22.68 +/- 1.15 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 21.47 +/- 0.40 0.001% * 0.2612% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 14.41 +/- 1.48 0.011% * 0.0182% (0.03 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.89 +/- 0.33 0.005% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 17.72 +/- 0.81 0.003% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 15.20 +/- 1.04 0.007% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 26.33 +/- 0.38 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 26.28 +/- 0.61 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 25.21 +/- 0.59 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.04, residual support = 25.5: T QB ALA 57 - HD2 PRO 58 1.97 +/- 0.02 99.993% * 97.9442% (0.87 5.04 25.53) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 10.92 +/- 0.53 0.004% * 0.4172% (0.94 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 11.86 +/- 0.94 0.003% * 0.2049% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 15.65 +/- 0.31 0.000% * 0.3775% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.84 +/- 0.25 0.000% * 0.2215% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 18.56 +/- 0.35 0.000% * 0.2723% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 22.95 +/- 1.14 0.000% * 0.2723% (0.61 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 21.74 +/- 0.43 0.000% * 0.1731% (0.39 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 27.21 +/- 0.36 0.000% * 0.1170% (0.26 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 135.9: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.981% * 99.2544% (0.89 7.73 135.87) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.47 +/- 0.59 0.019% * 0.0926% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 23.24 +/- 0.36 0.000% * 0.2660% (0.93 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 26.13 +/- 0.35 0.000% * 0.2690% (0.94 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 17.45 +/- 0.77 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 15.02 +/- 0.89 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.68 +/- 0.39 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 26.06 +/- 0.36 0.000% * 0.0755% (0.26 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 26.52 +/- 0.69 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 23.24 +/- 0.84 0.000% * 0.0041% (0.01 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 135.9: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.992% * 99.5819% (0.95 7.73 135.87) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.45 +/- 0.13 0.008% * 0.1155% (0.42 0.02 1.04) = 0.000% HA VAL 75 - HD2 PRO 58 15.58 +/- 0.24 0.000% * 0.2310% (0.85 0.02 0.02) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.68 +/- 0.39 0.000% * 0.0716% (0.26 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.64, residual support = 37.8: HN PHE 59 - HD2 PRO 58 3.66 +/- 0.00 99.511% * 99.0680% (0.69 6.64 37.84) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.93 +/- 0.17 0.472% * 0.1402% (0.32 0.02 37.84) = 0.001% HN HIS 122 - HD2 PRO 58 15.91 +/- 0.15 0.015% * 0.4029% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.40 +/- 0.49 0.002% * 0.3889% (0.89 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 14.4: T QG1 ILE 56 - HB3 PHE 59 2.88 +/- 0.16 99.994% * 97.3245% (0.53 2.25 14.43) = 100.000% kept HB ILE 89 - HB3 PHE 59 15.60 +/- 0.27 0.004% * 1.6117% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 18.40 +/- 0.85 0.002% * 1.0637% (0.65 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.628, support = 0.405, residual support = 3.02: QE LYS+ 112 - HB3 PHE 59 4.42 +/- 0.78 82.609% * 13.8985% (0.80 0.08 0.02) = 51.306% kept HB3 ASP- 62 - HB3 PHE 59 5.98 +/- 0.31 14.859% * 73.0325% (0.45 0.75 6.20) = 48.492% kept HB VAL 107 - HB3 PHE 59 8.44 +/- 0.39 2.314% * 1.6303% (0.38 0.02 0.02) = 0.169% HB3 PHE 45 - HB3 PHE 59 12.25 +/- 0.26 0.211% * 3.4784% (0.80 0.02 0.02) = 0.033% HB3 ASP- 86 - HB3 PHE 59 22.66 +/- 0.34 0.005% * 3.7681% (0.87 0.02 0.02) = 0.001% HG2 GLU- 29 - HB3 PHE 59 26.32 +/- 0.86 0.002% * 4.1922% (0.97 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 6 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.25, residual support = 14.4: T QG1 ILE 56 - HB2 PHE 59 3.69 +/- 0.13 99.937% * 91.7792% (0.18 2.25 14.43) = 99.999% kept HB VAL 43 - HB2 PHE 59 13.86 +/- 0.36 0.037% * 1.5890% (0.34 0.02 0.02) = 0.001% HB ILE 89 - HB2 PHE 59 17.00 +/- 0.27 0.011% * 3.0135% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 18.63 +/- 0.67 0.006% * 1.1616% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 18.90 +/- 0.77 0.006% * 1.1616% (0.25 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 21.14 +/- 0.61 0.003% * 1.2952% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 56.1: O HN PHE 59 - HB3 PHE 59 2.12 +/- 0.10 99.995% * 97.7225% (0.31 4.98 56.05) = 100.000% kept HN HIS 122 - HB3 PHE 59 11.22 +/- 0.15 0.005% * 1.1033% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 18.59 +/- 0.54 0.000% * 1.1741% (0.92 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 56.0: O HN PHE 59 - HB2 PHE 59 2.61 +/- 0.12 96.199% * 98.9853% (1.00 4.37 56.05) = 99.986% kept QE PHE 59 - HB2 PHE 59 4.52 +/- 0.04 3.748% * 0.3624% (0.80 0.02 56.05) = 0.014% HN HIS 122 - HB2 PHE 59 10.41 +/- 0.18 0.025% * 0.2745% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 10.28 +/- 0.17 0.027% * 0.1397% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 19.69 +/- 0.54 0.001% * 0.2381% (0.53 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 6.2: HB2 ASP- 62 - HA PHE 59 3.34 +/- 0.26 99.910% * 99.1175% (0.99 1.50 6.20) = 100.000% kept HB2 PRO 52 - HA PHE 59 12.74 +/- 0.43 0.036% * 0.6490% (0.49 0.02 0.02) = 0.000% T QB ASP- 113 - HA PHE 59 11.85 +/- 0.20 0.054% * 0.2335% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.88, residual support = 6.2: HB3 ASP- 62 - HA PHE 59 3.23 +/- 0.32 99.628% * 92.9521% (0.18 2.88 6.20) = 99.995% kept HG3 GLN 116 - HA PHE 59 8.61 +/- 0.52 0.361% * 1.2590% (0.34 0.02 0.02) = 0.005% HG3 MET 96 - HA PHE 59 15.85 +/- 0.45 0.009% * 1.9419% (0.53 0.02 0.02) = 0.000% T HB3 TRP 87 - HA PHE 59 19.41 +/- 0.37 0.002% * 1.0262% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 27.17 +/- 1.61 0.000% * 2.8207% (0.76 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 56.0: O HN PHE 59 - HA PHE 59 2.77 +/- 0.01 96.146% * 99.0882% (1.00 4.87 56.05) = 99.987% kept QE PHE 59 - HA PHE 59 4.80 +/- 0.20 3.651% * 0.3256% (0.80 0.02 56.05) = 0.012% HN LYS+ 66 - HA PHE 59 8.12 +/- 0.14 0.152% * 0.1255% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.76 +/- 0.17 0.050% * 0.2467% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 20.19 +/- 0.56 0.001% * 0.2140% (0.53 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.01, residual support = 16.4: HN PHE 60 - HB3 PHE 59 2.59 +/- 0.10 99.719% * 98.7561% (0.61 4.01 16.41) = 99.999% kept HN GLN 116 - HB3 PHE 59 7.23 +/- 0.16 0.216% * 0.1423% (0.18 0.02 0.02) = 0.000% HN THR 118 - HB3 PHE 59 8.81 +/- 0.15 0.065% * 0.3050% (0.38 0.02 5.94) = 0.000% HN GLU- 15 - HB3 PHE 59 19.94 +/- 0.39 0.000% * 0.7965% (0.98 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 70.2: QD PHE 60 - HA PHE 60 2.56 +/- 0.50 92.376% * 99.1033% (1.00 3.93 70.23) = 99.989% kept QE PHE 59 - HA PHE 60 4.39 +/- 0.52 7.316% * 0.1259% (0.25 0.02 16.41) = 0.010% HN LYS+ 66 - HA PHE 60 7.11 +/- 0.11 0.308% * 0.3666% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 20.62 +/- 0.37 0.001% * 0.4042% (0.80 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.64, residual support = 70.2: O HN PHE 60 - HA PHE 60 2.82 +/- 0.02 99.901% * 98.9237% (0.61 4.64 70.23) = 100.000% kept HN THR 118 - HA PHE 60 10.08 +/- 0.36 0.050% * 0.2639% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.20 +/- 0.30 0.046% * 0.1231% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.79 +/- 0.43 0.003% * 0.6892% (0.98 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 41.9: O HN ALA 61 - HA PHE 60 3.63 +/- 0.01 99.944% * 98.3471% (0.84 4.99 41.93) = 100.000% kept HE3 TRP 87 - HA PHE 60 15.40 +/- 0.35 0.017% * 0.2482% (0.53 0.02 0.02) = 0.000% HN ALA 91 - HA PHE 60 16.90 +/- 0.66 0.010% * 0.4231% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 18.45 +/- 0.35 0.006% * 0.4676% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 16.65 +/- 0.44 0.011% * 0.2115% (0.45 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 17.05 +/- 0.38 0.009% * 0.2296% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 21.09 +/- 0.33 0.003% * 0.0728% (0.15 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 0.743, residual support = 0.737: HA ALA 57 - HB2 PHE 60 3.71 +/- 0.14 95.066% * 42.7977% (0.15 0.75 0.74) = 99.118% kept HA ASP- 44 - HB2 PHE 60 6.24 +/- 0.36 4.840% * 7.3803% (1.00 0.02 2.31) = 0.870% HB THR 77 - HB2 PHE 60 14.74 +/- 0.33 0.025% * 7.2502% (0.98 0.02 0.02) = 0.004% HA ILE 103 - HB2 PHE 60 16.35 +/- 0.41 0.014% * 6.8280% (0.92 0.02 0.02) = 0.002% HA1 GLY 51 - HB2 PHE 60 15.17 +/- 0.16 0.021% * 2.7761% (0.38 0.02 0.02) = 0.001% HA SER 85 - HB2 PHE 60 19.32 +/- 0.56 0.005% * 7.2502% (0.98 0.02 0.02) = 0.001% HA THR 39 - HB2 PHE 60 17.50 +/- 0.38 0.009% * 3.6004% (0.49 0.02 0.02) = 0.001% HA GLU- 79 - HB2 PHE 60 18.07 +/- 0.19 0.007% * 4.1877% (0.57 0.02 0.02) = 0.001% HA GLU- 14 - HB2 PHE 60 17.60 +/- 0.47 0.009% * 3.0409% (0.41 0.02 0.02) = 0.001% HA ASP- 86 - HB2 PHE 60 21.18 +/- 0.44 0.003% * 3.6004% (0.49 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 26.26 +/- 1.43 0.001% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 23.66 +/- 1.04 0.002% * 3.8916% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 70.2: O QD PHE 60 - HB2 PHE 60 2.45 +/- 0.08 99.944% * 98.8201% (0.76 3.76 70.23) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.06 +/- 0.22 0.040% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 11.09 +/- 0.27 0.012% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 13.43 +/- 0.36 0.004% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 18.98 +/- 0.32 0.000% * 0.6813% (0.99 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.91, residual support = 41.9: HN ALA 61 - HB2 PHE 60 2.45 +/- 0.41 99.989% * 95.7459% (0.38 4.91 41.93) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 16.21 +/- 0.49 0.002% * 0.9327% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 15.78 +/- 0.58 0.003% * 0.4663% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 17.52 +/- 0.38 0.001% * 0.8327% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.58 +/- 0.34 0.001% * 0.9600% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 15.79 +/- 0.45 0.003% * 0.1605% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 19.89 +/- 0.74 0.001% * 0.3547% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 22.08 +/- 0.35 0.000% * 0.5472% (0.53 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.5, residual support = 70.2: O HN PHE 60 - HB2 PHE 60 2.37 +/- 0.14 99.986% * 98.8914% (0.61 4.50 70.23) = 100.000% kept HN THR 118 - HB2 PHE 60 12.21 +/- 0.49 0.005% * 0.2718% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.59 +/- 0.43 0.007% * 0.1268% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 15.88 +/- 0.45 0.001% * 0.7099% (0.98 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 11.7: T QD1 LEU 63 - HA PHE 60 2.25 +/- 0.33 91.842% * 97.6232% (1.00 3.24 11.67) = 99.968% kept QD2 LEU 63 - HA PHE 60 4.20 +/- 0.57 7.805% * 0.3412% (0.57 0.02 11.67) = 0.030% QD2 LEU 115 - HA PHE 60 5.86 +/- 0.27 0.337% * 0.5034% (0.84 0.02 0.02) = 0.002% T QD1 LEU 73 - HA PHE 60 10.74 +/- 0.24 0.009% * 0.6027% (1.00 0.02 0.90) = 0.000% T QD1 LEU 104 - HA PHE 60 11.78 +/- 0.39 0.005% * 0.3412% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 15.20 +/- 0.59 0.001% * 0.4826% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 16.43 +/- 0.36 0.001% * 0.1056% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.7: T HB2 LEU 63 - HA PHE 60 2.24 +/- 0.22 98.834% * 89.3097% (0.92 1.50 11.67) = 99.983% kept HB3 ASP- 44 - HA PHE 60 4.93 +/- 0.31 1.121% * 1.2644% (0.98 0.02 2.31) = 0.016% HB3 PRO 93 - HA PHE 60 9.32 +/- 0.35 0.023% * 1.1190% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.39 +/- 0.64 0.004% * 1.2449% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 14.25 +/- 0.42 0.002% * 1.2871% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 14.17 +/- 0.19 0.002% * 1.1569% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.91 +/- 0.39 0.001% * 0.7824% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 11.71 +/- 0.22 0.005% * 0.1990% (0.15 0.02 0.90) = 0.000% HB2 LYS+ 112 - HA PHE 60 12.94 +/- 0.41 0.003% * 0.2872% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.79 +/- 0.50 0.002% * 0.3981% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 17.32 +/- 1.41 0.001% * 1.0775% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 16.50 +/- 0.46 0.001% * 0.4400% (0.34 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 18.78 +/- 0.44 0.000% * 0.8861% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 20.10 +/- 1.16 0.000% * 0.2259% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 21.45 +/- 0.35 0.000% * 0.3217% (0.25 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 0.987, residual support = 3.41: T QG2 VAL 18 - HA ALA 61 2.87 +/- 0.10 99.733% * 80.7296% (0.34 0.99 3.41) = 99.990% kept QD2 LEU 73 - HA ALA 61 9.19 +/- 0.37 0.096% * 4.1594% (0.87 0.02 0.02) = 0.005% QD1 ILE 56 - HA ALA 61 10.11 +/- 0.14 0.053% * 2.9084% (0.61 0.02 0.02) = 0.002% QG1 VAL 43 - HA ALA 61 10.83 +/- 0.27 0.035% * 2.7148% (0.57 0.02 0.02) = 0.001% QG2 THR 46 - HA ALA 61 9.82 +/- 0.58 0.071% * 1.1957% (0.25 0.02 0.02) = 0.001% T QG1 VAL 41 - HA ALA 61 13.15 +/- 0.30 0.011% * 3.6646% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 18.24 +/- 0.61 0.002% * 4.6276% (0.97 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.43, residual support = 7.06: T QB ALA 64 - HA ALA 61 2.96 +/- 0.20 99.852% * 97.7826% (0.34 2.43 7.06) = 99.998% kept QD1 LEU 115 - HA ALA 61 9.11 +/- 0.22 0.126% * 1.3334% (0.57 0.02 0.02) = 0.002% T QG1 VAL 75 - HA ALA 61 12.44 +/- 0.78 0.022% * 0.8839% (0.38 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.06: HN ALA 64 - HA ALA 61 3.56 +/- 0.15 100.000% *100.0000% (0.84 0.75 7.06) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.76, residual support = 18.0: O HN ALA 61 - HA ALA 61 2.75 +/- 0.02 99.994% * 92.6890% (0.38 2.76 17.97) = 100.000% kept HN THR 39 - HA ALA 61 18.03 +/- 0.47 0.001% * 1.6499% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 18.41 +/- 0.35 0.001% * 1.4312% (0.80 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 19.01 +/- 0.57 0.001% * 1.6029% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.78 +/- 0.57 0.001% * 0.8013% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.81 +/- 0.45 0.000% * 0.9403% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 21.23 +/- 0.69 0.000% * 0.6097% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 18.79 +/- 0.42 0.001% * 0.2758% (0.15 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.81, residual support = 70.2: O QD PHE 60 - HB3 PHE 60 2.52 +/- 0.18 94.443% * 98.3655% (0.73 3.81 70.23) = 99.977% kept QE PHE 59 - HB3 PHE 60 5.08 +/- 1.05 3.775% * 0.4601% (0.65 0.02 16.41) = 0.019% HN PHE 59 - HB3 PHE 60 4.95 +/- 0.13 1.744% * 0.1978% (0.28 0.02 16.41) = 0.004% HN LYS+ 66 - HB3 PHE 60 9.37 +/- 0.27 0.038% * 0.7097% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 18.70 +/- 0.43 0.001% * 0.2670% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.64, residual support = 70.2: O HN PHE 60 - HB3 PHE 60 2.36 +/- 0.15 99.999% * 98.2123% (0.20 4.64 70.23) = 100.000% kept HN GLU- 15 - HB3 PHE 60 16.53 +/- 0.70 0.001% * 1.7877% (0.84 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 15.53 +/- 0.73 43.749% * 23.9067% (0.95 0.02 0.02) = 52.140% kept HN THR 39 - HB3 PHE 60 18.28 +/- 0.37 16.320% * 23.3294% (0.92 0.02 0.02) = 18.981% kept HN LYS+ 102 - HB3 PHE 60 19.07 +/- 0.72 12.823% * 20.2366% (0.80 0.02 0.02) = 12.936% kept HN TRP 27 - HB3 PHE 60 17.48 +/- 0.29 21.474% * 8.6206% (0.34 0.02 0.02) = 9.228% kept HN GLU- 36 - HB3 PHE 60 21.82 +/- 0.33 5.635% * 23.9067% (0.95 0.02 0.02) = 6.715% kept Distance limit 3.95 A violated in 20 structures by 9.55 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 4.89: HA LYS+ 81 - QB ALA 84 2.27 +/- 0.16 99.983% * 85.9051% (0.33 2.00 4.89) = 100.000% kept T HA ASN 28 - QB ALA 84 11.11 +/- 0.29 0.008% * 2.3248% (0.89 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 15.09 +/- 0.22 0.001% * 2.2586% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 15.04 +/- 1.74 0.002% * 1.4258% (0.55 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 16.37 +/- 0.35 0.001% * 2.1845% (0.84 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 84 16.62 +/- 0.33 0.001% * 1.9246% (0.74 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 12.73 +/- 0.22 0.003% * 0.3886% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 16.87 +/- 0.37 0.001% * 1.0354% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 20.09 +/- 0.36 0.000% * 0.6280% (0.24 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 25.92 +/- 0.41 0.000% * 1.9246% (0.74 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.226, support = 0.0189, residual support = 10.7: HA SER 85 - QB ALA 84 3.70 +/- 0.04 70.536% * 3.3557% (0.15 0.02 17.34) = 61.789% kept HB THR 77 - QB ALA 84 4.55 +/- 0.46 23.479% * 3.3557% (0.15 0.02 0.02) = 20.567% kept HA ASP- 86 - QB ALA 84 6.45 +/- 0.04 2.506% * 18.8652% (0.84 0.02 0.02) = 12.342% kept HA TRP 87 - QB ALA 84 6.30 +/- 0.18 2.946% * 6.0469% (0.27 0.02 0.02) = 4.650% T HA ASP- 44 - QB ALA 84 8.39 +/- 0.23 0.520% * 4.3040% (0.19 0.02 0.02) = 0.584% HA LEU 104 - QB ALA 84 16.20 +/- 0.27 0.010% * 20.9887% (0.93 0.02 0.02) = 0.055% HA GLU- 14 - QB ALA 84 21.35 +/- 0.63 0.002% * 20.0763% (0.89 0.02 0.02) = 0.010% HA ALA 12 - QB ALA 84 26.23 +/- 1.11 0.001% * 18.1658% (0.81 0.02 0.02) = 0.003% HA MET 11 - QB ALA 84 28.28 +/- 1.89 0.000% * 4.8419% (0.21 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 3.96, residual support = 17.5: O HN ALA 84 - QB ALA 84 1.99 +/- 0.06 99.973% * 94.4444% (0.30 3.96 17.48) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.64 +/- 0.18 0.015% * 1.1224% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 11.47 +/- 0.69 0.003% * 1.3862% (0.87 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 10.27 +/- 0.23 0.005% * 0.2707% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 13.92 +/- 0.32 0.001% * 1.0617% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 12.77 +/- 0.31 0.001% * 0.4771% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 16.66 +/- 0.22 0.000% * 1.2376% (0.77 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.27, residual support = 17.3: HN SER 85 - QB ALA 84 2.56 +/- 0.09 98.956% * 98.5879% (0.77 3.27 17.34) = 99.997% kept HN LEU 80 - QB ALA 84 5.49 +/- 0.17 1.030% * 0.2326% (0.30 0.02 0.02) = 0.002% HN GLN 32 - QB ALA 84 13.98 +/- 0.46 0.004% * 0.7535% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 12.37 +/- 0.34 0.008% * 0.1163% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 15.27 +/- 0.37 0.002% * 0.3098% (0.40 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.909, support = 0.0194, residual support = 26.7: HN LEU 123 - QB ALA 120 3.97 +/- 0.07 95.102% * 42.6516% (0.94 0.02 27.51) = 96.944% kept HN ALA 124 - QB ALA 120 6.52 +/- 0.15 4.893% * 26.1005% (0.57 0.02 0.02) = 3.052% HE21 GLN 17 - QB ALA 120 20.56 +/- 0.99 0.005% * 31.2479% (0.69 0.02 0.02) = 0.004% Distance limit 3.06 A violated in 20 structures by 0.91 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.54, residual support = 5.1: T HA SER 117 - QB ALA 120 3.16 +/- 0.09 99.975% * 93.3771% (0.54 1.54 5.10) = 100.000% kept HA ALA 57 - QB ALA 120 14.67 +/- 0.14 0.010% * 2.0318% (0.89 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.78 +/- 0.34 0.005% * 1.2160% (0.54 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 14.94 +/- 0.28 0.009% * 0.3762% (0.17 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 21.89 +/- 0.25 0.001% * 1.4754% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 26.57 +/- 0.19 0.000% * 1.0455% (0.46 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.81 +/- 0.43 0.000% * 0.4782% (0.21 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.02, residual support = 18.0: O HN ALA 61 - QB ALA 61 2.03 +/- 0.05 99.968% * 96.8609% (0.97 4.02 17.97) = 100.000% kept HN ALA 91 - QB ALA 110 8.62 +/- 0.62 0.020% * 0.3664% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.73 +/- 0.29 0.008% * 0.3568% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 13.58 +/- 0.45 0.001% * 0.2684% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.73 +/- 0.45 0.000% * 0.4952% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.70 +/- 0.34 0.000% * 0.4480% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 16.95 +/- 0.33 0.000% * 0.3628% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 14.35 +/- 0.43 0.001% * 0.1028% (0.21 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 18.88 +/- 0.35 0.000% * 0.3315% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.07 +/- 0.39 0.000% * 0.1542% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 17.04 +/- 0.48 0.000% * 0.1389% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 21.78 +/- 0.44 0.000% * 0.1141% (0.23 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.58: O HN ALA 110 - QB ALA 110 2.02 +/- 0.06 99.935% * 97.0563% (0.87 2.12 9.58) = 100.000% kept HN PHE 45 - QB ALA 110 7.67 +/- 0.39 0.038% * 0.6830% (0.65 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 8.89 +/- 0.19 0.014% * 0.2172% (0.21 0.02 0.02) = 0.000% HN PHE 45 - QB ALA 61 10.34 +/- 0.17 0.006% * 0.5054% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.28 +/- 0.37 0.006% * 0.2935% (0.28 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 13.10 +/- 0.16 0.001% * 0.6777% (0.64 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.53 +/- 0.32 0.000% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.82 +/- 0.33 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 2.79, residual support = 8.33: HN ASP- 62 - QB ALA 61 2.77 +/- 0.09 93.826% * 96.2308% (1.00 2.79 8.33) = 99.982% kept HN PHE 55 - QB ALA 110 4.54 +/- 0.21 5.150% * 0.2295% (0.33 0.02 0.47) = 0.013% HN ARG+ 54 - QB ALA 110 6.01 +/- 0.16 0.922% * 0.4440% (0.64 0.02 0.02) = 0.005% HN ARG+ 54 - QB ALA 61 10.41 +/- 0.17 0.033% * 0.6001% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.91 +/- 0.27 0.026% * 0.5108% (0.74 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 10.16 +/- 0.15 0.039% * 0.3101% (0.45 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.77 +/- 0.46 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.69 +/- 0.46 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.30 +/- 0.40 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.60 +/- 0.44 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.822, support = 0.0193, residual support = 0.0193: HA LEU 104 - HB2 ASP- 62 18.57 +/- 0.89 39.563% * 28.1529% (1.00 0.02 0.02) = 48.955% kept HA GLU- 14 - HB2 ASP- 62 18.84 +/- 0.26 35.705% * 21.5631% (0.76 0.02 0.02) = 33.839% kept HA ALA 12 - HB2 ASP- 62 24.12 +/- 1.55 8.937% * 18.2527% (0.65 0.02 0.02) = 7.170% kept HA TRP 87 - HB2 ASP- 62 22.74 +/- 0.60 11.555% * 12.6499% (0.45 0.02 0.02) = 6.425% kept HA ASP- 86 - HB2 ASP- 62 26.87 +/- 0.56 4.239% * 19.3814% (0.69 0.02 0.02) = 3.611% Distance limit 3.80 A violated in 20 structures by 12.17 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 0.0193, residual support = 0.0193: HA LEU 104 - HB3 ASP- 62 18.44 +/- 0.82 40.405% * 28.1529% (0.98 0.02 0.02) = 49.864% kept HA GLU- 14 - HB3 ASP- 62 18.86 +/- 0.28 35.116% * 21.5631% (0.75 0.02 0.02) = 33.193% kept HA ALA 12 - HB3 ASP- 62 24.10 +/- 1.56 8.616% * 18.2527% (0.63 0.02 0.02) = 6.894% kept HA TRP 87 - HB3 ASP- 62 22.67 +/- 0.53 11.616% * 12.6499% (0.44 0.02 0.02) = 6.442% kept T HA ASP- 86 - HB3 ASP- 62 26.80 +/- 0.50 4.247% * 19.3814% (0.67 0.02 0.02) = 3.608% Distance limit 3.50 A violated in 20 structures by 12.43 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.02, residual support = 3.81: HN LYS+ 65 - HA ASP- 62 3.26 +/- 0.09 100.000% *100.0000% (0.15 1.02 3.81) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.82 +/- 0.00 99.992% * 98.6060% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 16.01 +/- 0.13 0.003% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 15.03 +/- 0.11 0.004% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 21.47 +/- 0.46 0.001% * 0.5047% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.34 +/- 0.48 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 3.18 +/- 0.51 99.915% * 98.7151% (0.97 5.25 42.52) = 100.000% kept HN ILE 56 - HB2 ASP- 62 11.70 +/- 0.42 0.064% * 0.3494% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.91 +/- 0.38 0.018% * 0.2050% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.81 +/- 0.82 0.001% * 0.1896% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 23.49 +/- 0.43 0.001% * 0.2050% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 28.03 +/- 0.65 0.000% * 0.2676% (0.69 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 28.99 +/- 1.19 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2761 (7.87, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB2 ASP- 62 2.49 +/- 0.30 99.997% * 98.1835% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 14.66 +/- 0.60 0.003% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 23.15 +/- 0.73 0.000% * 0.6460% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 22.14 +/- 0.53 0.000% * 0.4517% (0.61 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HN LEU 63 - HB3 ASP- 62 3.12 +/- 0.41 99.931% * 98.7151% (0.95 5.25 42.52) = 100.000% kept HN ILE 56 - HB3 ASP- 62 11.72 +/- 0.43 0.051% * 0.3494% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 13.86 +/- 0.35 0.016% * 0.2050% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.74 +/- 0.59 0.001% * 0.1896% (0.48 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 23.45 +/- 0.36 0.001% * 0.2050% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 27.99 +/- 0.67 0.000% * 0.2676% (0.67 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 28.94 +/- 1.07 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2763 (7.86, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB3 ASP- 62 2.52 +/- 0.34 99.991% * 98.6060% (0.98 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB3 ASP- 62 14.71 +/- 0.53 0.003% * 0.4467% (0.85 0.02 0.02) = 0.000% HN PHE 55 - HB3 ASP- 62 13.35 +/- 0.46 0.005% * 0.2309% (0.44 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 22.09 +/- 0.59 0.000% * 0.5047% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 23.07 +/- 0.85 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.52 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 = 1.9, residual support = 5.52: QB LYS+ 66 - HA LEU 63 2.56 +/- 0.26 97.965% * 94.4462% (1.00 1.90 5.52) = 99.988% kept QB LYS+ 65 - HA LEU 63 5.15 +/- 0.17 1.940% * 0.5625% (0.57 0.02 1.48) = 0.012% HG LEU 123 - HA LEU 63 9.05 +/- 0.94 0.076% * 0.5625% (0.57 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.56 +/- 0.39 0.005% * 0.9399% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 12.63 +/- 0.38 0.008% * 0.5228% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.65 +/- 0.53 0.002% * 0.8911% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 16.83 +/- 0.80 0.002% * 0.8299% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 17.30 +/- 0.71 0.001% * 0.6825% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 19.25 +/- 0.38 0.001% * 0.5625% (0.57 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.61, residual support = 5.52: HN LYS+ 66 - HA LEU 63 3.25 +/- 0.12 91.709% * 95.3830% (0.53 1.61 5.52) = 99.919% kept QD PHE 60 - HA LEU 63 6.17 +/- 0.65 2.419% * 2.1774% (0.97 0.02 11.67) = 0.060% QE PHE 59 - HA LEU 63 5.33 +/- 0.49 5.872% * 0.3053% (0.14 0.02 0.35) = 0.020% HN LYS+ 81 - HA LEU 63 24.97 +/- 0.47 0.000% * 2.1343% (0.95 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 242.8: O HN LEU 63 - HA LEU 63 2.79 +/- 0.03 99.988% * 99.0656% (1.00 7.54 242.78) = 100.000% kept HN ILE 56 - HA LEU 63 14.42 +/- 0.15 0.005% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.67 +/- 0.25 0.005% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 18.95 +/- 0.59 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.27 +/- 0.39 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 25.49 +/- 0.66 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 25.54 +/- 1.03 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 11.7: T HA PHE 60 - HB2 LEU 63 2.24 +/- 0.22 99.894% * 86.6046% (0.49 1.50 11.67) = 99.999% kept HA LYS+ 65 - HB2 LEU 63 7.69 +/- 0.21 0.070% * 0.4155% (0.18 0.02 1.48) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.63 +/- 0.65 0.007% * 2.1899% (0.92 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 63 11.86 +/- 0.56 0.006% * 2.3253% (0.98 0.02 0.02) = 0.000% HA ALA 120 - HB2 LEU 63 10.95 +/- 0.74 0.011% * 1.2481% (0.53 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.20 +/- 0.34 0.003% * 2.0578% (0.87 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.44 +/- 0.56 0.007% * 0.5282% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 19.29 +/- 0.17 0.000% * 2.2894% (0.97 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.89 +/- 0.28 0.000% * 1.8130% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 20.84 +/- 0.47 0.000% * 0.5282% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 7.31, residual support = 55.1: HN ALA 64 - HB2 LEU 63 2.84 +/- 0.27 100.000% *100.0000% (0.57 7.31 55.14) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.5, residual support = 19.0: QE PHE 72 - HB2 LEU 63 2.73 +/- 0.64 99.994% * 99.3104% (0.99 2.50 18.96) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.31 +/- 0.23 0.006% * 0.3597% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 23.17 +/- 1.03 0.000% * 0.3299% (0.41 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.95, residual support = 242.8: O HN LEU 63 - HB2 LEU 63 2.17 +/- 0.08 99.994% * 99.1139% (1.00 7.95 242.78) = 100.000% kept HN ILE 56 - HB2 LEU 63 12.35 +/- 0.28 0.003% * 0.2476% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.75 +/- 0.45 0.002% * 0.1814% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.89 +/- 0.70 0.000% * 0.0771% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.51 +/- 0.52 0.000% * 0.1814% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 23.40 +/- 0.81 0.000% * 0.1216% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 24.28 +/- 1.29 0.000% * 0.0771% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2771 (7.84, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.54, residual support = 42.5: HN ASP- 62 - HB2 LEU 63 4.34 +/- 0.05 99.845% * 98.5499% (0.76 4.54 42.52) = 99.999% kept HN PHE 55 - HB2 LEU 63 14.45 +/- 0.28 0.073% * 0.5091% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 17.42 +/- 0.74 0.025% * 0.4742% (0.84 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 15.61 +/- 0.20 0.046% * 0.2334% (0.41 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 20.10 +/- 0.42 0.010% * 0.2334% (0.41 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.81, residual support = 55.1: HN ALA 64 - HB3 LEU 63 3.50 +/- 0.39 100.000% *100.0000% (0.57 6.81 55.14) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.28, residual support = 19.0: T HZ PHE 72 - HB3 LEU 63 2.65 +/- 0.86 99.993% * 99.8917% (0.87 3.28 18.96) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 15.41 +/- 0.96 0.007% * 0.1083% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.58, residual support = 242.8: O HN LEU 63 - HB3 LEU 63 3.44 +/- 0.08 99.936% * 99.0704% (1.00 7.58 242.78) = 100.000% kept HN ILE 56 - HB3 LEU 63 13.88 +/- 0.34 0.023% * 0.2597% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.55 +/- 0.52 0.027% * 0.1903% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 16.53 +/- 0.90 0.009% * 0.0809% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 19.95 +/- 0.72 0.003% * 0.1903% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 23.24 +/- 1.05 0.001% * 0.1276% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 23.61 +/- 1.53 0.001% * 0.0809% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 7.55, residual support = 242.8: HN LEU 63 - HG LEU 63 3.03 +/- 0.47 97.326% * 98.9406% (0.76 7.55 242.78) = 99.998% kept QE PHE 60 - HG LEU 63 6.62 +/- 0.75 2.624% * 0.0679% (0.20 0.02 11.67) = 0.002% HN ILE 56 - HG LEU 63 12.67 +/- 0.77 0.020% * 0.2219% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.40 +/- 0.60 0.025% * 0.0954% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 17.81 +/- 0.88 0.004% * 0.2622% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 24.80 +/- 1.13 0.001% * 0.3167% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 20.72 +/- 0.52 0.001% * 0.0954% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.24, residual support = 11.7: T HA PHE 60 - QD1 LEU 63 2.25 +/- 0.33 99.581% * 57.4212% (0.14 3.24 11.67) = 99.987% kept HA LYS+ 121 - QD1 LEU 63 8.42 +/- 0.44 0.073% * 2.4182% (0.92 0.02 0.02) = 0.003% HA ALA 120 - QD1 LEU 63 8.32 +/- 0.39 0.072% * 2.4780% (0.95 0.02 0.02) = 0.003% QB SER 117 - QD1 LEU 63 8.14 +/- 0.35 0.070% * 1.5888% (0.61 0.02 0.02) = 0.002% HA LYS+ 65 - QD1 LEU 63 8.45 +/- 0.24 0.050% * 1.4831% (0.57 0.02 1.48) = 0.001% HB THR 94 - QD1 LEU 63 9.65 +/- 0.25 0.021% * 2.5281% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 8.77 +/- 0.48 0.048% * 0.5919% (0.23 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 73 11.16 +/- 0.29 0.009% * 2.5281% (0.97 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.40 +/- 0.57 0.008% * 1.6946% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 11.74 +/- 0.38 0.007% * 1.6946% (0.65 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.01 +/- 0.38 0.006% * 1.6946% (0.65 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.06 +/- 0.39 0.002% * 2.6137% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 13.08 +/- 0.31 0.004% * 1.4831% (0.57 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 10.74 +/- 0.24 0.012% * 0.3545% (0.14 0.02 0.90) = 0.000% HA ALA 120 - QD1 LEU 104 12.15 +/- 0.42 0.006% * 0.6066% (0.23 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 11.66 +/- 0.29 0.008% * 0.3889% (0.15 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.69 +/- 0.33 0.001% * 2.6137% (1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.86 +/- 0.37 0.001% * 2.2723% (0.87 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.23 +/- 0.46 0.001% * 2.4182% (0.92 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 16.40 +/- 0.29 0.001% * 1.6946% (0.65 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.40 +/- 0.24 0.002% * 0.6188% (0.24 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.76 +/- 0.36 0.001% * 1.5888% (0.61 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.71 +/- 0.36 0.000% * 2.4780% (0.95 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 13.93 +/- 0.36 0.003% * 0.3630% (0.14 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 14.40 +/- 0.60 0.002% * 0.4148% (0.16 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 19.34 +/- 0.24 0.000% * 2.2723% (0.87 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.78 +/- 0.39 0.007% * 0.0868% (0.03 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.44 +/- 0.26 0.001% * 0.4148% (0.16 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.72 +/- 0.34 0.000% * 0.6398% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 24.67 +/- 0.36 0.000% * 0.5562% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.74, residual support = 15.4: T HZ3 TRP 27 - QD1 LEU 73 2.08 +/- 0.28 99.866% * 96.7601% (0.49 2.74 15.42) = 99.999% kept HZ PHE 45 - QD1 LEU 73 7.08 +/- 0.35 0.111% * 1.0522% (0.73 0.02 0.02) = 0.001% T HZ3 TRP 27 - QD1 LEU 63 10.33 +/- 0.45 0.011% * 0.7053% (0.49 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 11.89 +/- 0.28 0.004% * 1.0522% (0.73 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 11.34 +/- 0.87 0.006% * 0.1726% (0.12 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.82 +/- 0.37 0.002% * 0.2576% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.707, support = 1.03, residual support = 6.9: QD PHE 60 - QD1 LEU 63 3.11 +/- 0.43 21.663% * 77.4138% (0.87 1.41 11.67) = 57.863% kept QE PHE 59 - QD1 LEU 63 2.39 +/- 0.16 77.460% * 15.7598% (0.49 0.51 0.35) = 42.120% kept HN LYS+ 66 - QD1 LEU 63 6.27 +/- 0.10 0.241% * 1.1995% (0.95 0.02 5.52) = 0.010% HN PHE 59 - QD1 LEU 63 5.60 +/- 0.50 0.530% * 0.2221% (0.18 0.02 0.35) = 0.004% QD PHE 60 - QD1 LEU 73 8.10 +/- 0.20 0.053% * 1.1000% (0.87 0.02 0.90) = 0.002% QE PHE 59 - QD1 LEU 73 11.26 +/- 0.60 0.008% * 0.6172% (0.49 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 11.57 +/- 0.49 0.007% * 0.6672% (0.53 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 13.11 +/- 0.21 0.003% * 1.1995% (0.95 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.78 +/- 0.39 0.018% * 0.1511% (0.12 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 10.70 +/- 0.35 0.010% * 0.2692% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.07 +/- 0.39 0.005% * 0.2936% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.52 +/- 0.24 0.002% * 0.2221% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.95 +/- 0.34 0.000% * 0.6672% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.66 +/- 0.43 0.001% * 0.0544% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 20.68 +/- 0.48 0.000% * 0.1633% (0.13 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.764, support = 6.54, residual support = 242.7: HN LEU 63 - QD1 LEU 63 3.53 +/- 0.14 69.893% * 96.9436% (0.76 6.54 242.78) = 99.958% kept QE PHE 60 - QD1 LEU 63 4.31 +/- 0.50 24.627% * 0.0767% (0.20 0.02 11.67) = 0.028% HZ2 TRP 87 - QD1 LEU 73 6.44 +/- 0.39 1.976% * 0.2963% (0.76 0.02 0.02) = 0.009% QE PHE 60 - QD1 LEU 73 6.34 +/- 0.22 2.185% * 0.0767% (0.20 0.02 0.90) = 0.002% HD21 ASN 28 - QD1 LEU 73 8.85 +/- 0.53 0.304% * 0.3579% (0.92 0.02 0.02) = 0.002% HN ILE 56 - QD1 LEU 63 9.75 +/- 0.38 0.160% * 0.2508% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.93 +/- 0.35 0.274% * 0.1078% (0.28 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 9.58 +/- 0.43 0.189% * 0.1078% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.27 +/- 0.29 0.041% * 0.2963% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 13.17 +/- 0.47 0.027% * 0.2963% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 10.95 +/- 0.40 0.082% * 0.0725% (0.19 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.26 +/- 0.40 0.042% * 0.0725% (0.19 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 9.90 +/- 0.50 0.149% * 0.0188% (0.05 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 16.33 +/- 0.28 0.007% * 0.2508% (0.65 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.49 +/- 0.23 0.010% * 0.1078% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 19.27 +/- 0.70 0.003% * 0.3579% (0.92 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 15.98 +/- 0.40 0.008% * 0.1078% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 17.42 +/- 0.71 0.005% * 0.0876% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.72 +/- 0.29 0.009% * 0.0264% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 19.02 +/- 0.32 0.003% * 0.0614% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 17.31 +/- 0.39 0.005% * 0.0264% (0.07 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 20.7: O HN ALA 64 - HA ALA 64 2.81 +/- 0.02 100.000% *100.0000% (0.97 4.23 20.68) = 100.000% kept Distance limit 3.84 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 = 0.738, support = 2.9, residual support = 40.2: T QD PHE 72 - HA ALA 64 3.20 +/- 0.36 45.502% * 61.3197% (0.87 2.96 40.19) = 57.175% kept T HZ PHE 72 - HA ALA 64 3.08 +/- 0.46 54.493% * 38.3519% (0.57 2.83 40.19) = 42.825% kept QE PHE 45 - HA ALA 64 14.04 +/- 0.32 0.005% * 0.3285% (0.69 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.977, residual support = 4.0: HN LEU 67 - HA ALA 64 3.11 +/- 0.13 99.871% * 91.2025% (0.87 0.98 4.00) = 99.997% kept QE PHE 95 - HA ALA 64 9.86 +/- 0.42 0.106% * 2.1105% (0.98 0.02 0.02) = 0.002% HE3 TRP 27 - HA ALA 64 13.91 +/- 0.39 0.013% * 1.2190% (0.57 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 18.32 +/- 0.25 0.002% * 2.1341% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 17.24 +/- 0.30 0.004% * 1.3929% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 16.76 +/- 0.80 0.004% * 0.8081% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 22.55 +/- 0.27 0.001% * 1.1328% (0.53 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 1.84, residual support = 8.16: QG2 VAL 18 - QB ALA 64 2.43 +/- 0.33 97.815% * 94.5729% (0.84 1.84 8.16) = 99.988% kept QD1 ILE 19 - QB ALA 64 5.93 +/- 1.20 1.338% * 0.4631% (0.38 0.02 0.02) = 0.007% QD2 LEU 73 - QB ALA 64 6.01 +/- 0.22 0.601% * 0.4631% (0.38 0.02 0.27) = 0.003% QG1 VAL 43 - QB ALA 64 8.00 +/- 0.39 0.106% * 1.2094% (0.98 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 8.86 +/- 0.30 0.058% * 1.2229% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 9.48 +/- 0.53 0.041% * 0.8959% (0.73 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 10.12 +/- 0.31 0.026% * 0.2161% (0.18 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 11.75 +/- 0.53 0.012% * 0.3076% (0.25 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 13.36 +/- 0.54 0.005% * 0.6491% (0.53 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.943, support = 1.14, residual support = 6.29: QB ALA 61 - QB ALA 64 4.17 +/- 0.18 61.854% * 28.2860% (0.92 1.08 7.06) = 67.955% kept HB3 LEU 67 - QB ALA 64 5.30 +/- 0.60 17.584% * 35.5575% (0.99 1.27 4.00) = 24.285% kept QG LYS+ 66 - QB ALA 64 6.26 +/- 0.45 5.911% * 33.2142% (0.98 1.20 6.76) = 7.625% kept HG LEU 67 - QB ALA 64 6.19 +/- 0.82 9.057% * 0.1573% (0.28 0.02 4.00) = 0.055% HG LEU 73 - QB ALA 64 7.50 +/- 0.34 1.909% * 0.4907% (0.87 0.02 0.27) = 0.036% HG12 ILE 19 - QB ALA 64 7.45 +/- 0.51 2.008% * 0.3660% (0.65 0.02 0.02) = 0.029% HG LEU 40 - QB ALA 64 8.41 +/- 0.97 1.159% * 0.2123% (0.38 0.02 0.02) = 0.010% QB ALA 110 - QB ALA 64 11.60 +/- 0.28 0.133% * 0.4108% (0.73 0.02 0.02) = 0.002% HB3 LEU 115 - QB ALA 64 10.74 +/- 0.72 0.221% * 0.2123% (0.38 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.43 +/- 0.77 0.038% * 0.4323% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB ALA 64 12.62 +/- 0.94 0.087% * 0.0873% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.27 +/- 1.17 0.014% * 0.4323% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 15.43 +/- 0.66 0.025% * 0.1411% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 1.92, residual support = 3.99: HB3 LEU 67 - HA ALA 64 3.97 +/- 0.69 65.642% * 74.4597% (0.99 1.93 4.00) = 90.451% kept HG LEU 67 - HA ALA 64 5.07 +/- 0.83 25.220% * 20.2137% (0.28 1.86 4.00) = 9.434% kept QG LYS+ 66 - HA ALA 64 6.46 +/- 0.36 4.048% * 0.7648% (0.98 0.02 6.76) = 0.057% QB ALA 61 - HA ALA 64 6.67 +/- 0.15 3.222% * 0.7203% (0.92 0.02 7.06) = 0.043% HG LEU 40 - HA ALA 64 8.42 +/- 0.95 0.993% * 0.2928% (0.38 0.02 0.02) = 0.005% HG LEU 73 - HA ALA 64 9.44 +/- 0.25 0.414% * 0.6768% (0.87 0.02 0.27) = 0.005% HG12 ILE 19 - HA ALA 64 10.07 +/- 0.74 0.290% * 0.5048% (0.65 0.02 0.02) = 0.003% HB3 LEU 115 - HA ALA 64 12.87 +/- 0.86 0.065% * 0.2928% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 14.67 +/- 0.32 0.028% * 0.5666% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 13.26 +/- 1.21 0.059% * 0.1204% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.51 +/- 0.93 0.007% * 0.5963% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.24 +/- 1.44 0.006% * 0.5963% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.54 +/- 0.91 0.005% * 0.1946% (0.25 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.77, residual support = 40.2: T HB3 PHE 72 - QB ALA 64 3.20 +/- 0.25 96.808% * 95.5579% (0.76 2.77 40.19) = 99.973% kept QG GLU- 15 - QB ALA 64 7.02 +/- 0.75 1.351% * 0.8534% (0.95 0.02 0.02) = 0.012% HB2 ASP- 44 - QB ALA 64 6.56 +/- 0.32 1.460% * 0.7826% (0.87 0.02 0.02) = 0.012% QG GLU- 14 - QB ALA 64 9.26 +/- 0.51 0.201% * 0.7536% (0.84 0.02 0.02) = 0.002% HG12 ILE 119 - QB ALA 64 9.61 +/- 0.47 0.150% * 0.3077% (0.34 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 14.78 +/- 1.49 0.013% * 0.8091% (0.90 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 16.07 +/- 0.68 0.007% * 0.6197% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 16.39 +/- 0.60 0.006% * 0.1580% (0.18 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.91 +/- 1.43 0.005% * 0.1580% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.43, residual support = 7.06: T HA ALA 61 - QB ALA 64 2.96 +/- 0.20 99.298% * 98.4938% (1.00 2.43 7.06) = 99.995% kept HD2 PRO 68 - QB ALA 64 7.14 +/- 0.30 0.572% * 0.7487% (0.92 0.02 0.02) = 0.004% HD3 PRO 58 - QB ALA 64 9.59 +/- 0.23 0.088% * 0.3948% (0.49 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 11.20 +/- 0.21 0.036% * 0.2022% (0.25 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.53 +/- 0.26 0.005% * 0.1605% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.16: HA VAL 18 - QB ALA 64 3.60 +/- 0.12 98.146% * 92.8642% (0.90 1.84 8.16) = 99.990% kept HA VAL 70 - QB ALA 64 7.13 +/- 0.24 1.693% * 0.4639% (0.41 0.02 0.02) = 0.009% HA GLN 116 - QB ALA 64 12.15 +/- 0.37 0.069% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 14.33 +/- 0.47 0.025% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.64 +/- 0.42 0.015% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.58 +/- 0.48 0.015% * 0.9788% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.95 +/- 0.41 0.013% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.59 +/- 0.57 0.016% * 0.5936% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 19.06 +/- 0.35 0.005% * 0.8623% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 20.45 +/- 0.50 0.003% * 1.0674% (0.95 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 2.45: T HA GLN 17 - QB ALA 64 3.00 +/- 0.18 99.526% * 89.6785% (0.49 1.22 2.45) = 99.985% kept T HA VAL 42 - QB ALA 64 7.62 +/- 0.35 0.411% * 2.9521% (0.98 0.02 0.02) = 0.014% HA THR 46 - QB ALA 64 12.07 +/- 0.24 0.025% * 1.2382% (0.41 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 64 14.02 +/- 0.26 0.010% * 2.0688% (0.69 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 13.07 +/- 0.31 0.016% * 1.1304% (0.38 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.32 +/- 0.62 0.009% * 1.4660% (0.49 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 17.19 +/- 0.88 0.003% * 1.4660% (0.49 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 8.16: HN VAL 18 - QB ALA 64 3.55 +/- 0.24 99.935% * 99.5979% (1.00 2.25 8.16) = 100.000% kept HN SER 13 - QB ALA 64 13.04 +/- 0.70 0.046% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.97 +/- 0.40 0.019% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.86, residual support = 40.2: T QD PHE 72 - QB ALA 64 2.30 +/- 0.32 96.255% * 99.4088% (0.87 4.86 40.19) = 99.990% kept HZ PHE 72 - QB ALA 64 4.11 +/- 0.40 3.737% * 0.2671% (0.57 0.02 40.19) = 0.010% QE PHE 45 - QB ALA 64 11.29 +/- 0.30 0.009% * 0.3241% (0.69 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.23, residual support = 20.7: O HN ALA 64 - QB ALA 64 2.00 +/- 0.06 100.000% *100.0000% (0.57 4.23 20.68) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 159.8: O HN LYS+ 65 - HA LYS+ 65 2.83 +/- 0.03 99.994% * 99.9629% (0.71 6.08 159.82) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.45 +/- 0.49 0.006% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.85, support = 0.0195, residual support = 0.0195: HN GLY 16 - HA LYS+ 65 7.16 +/- 0.38 78.501% * 34.8898% (0.87 0.02 0.02) = 97.294% kept HN SER 117 - HA LYS+ 121 8.97 +/- 0.19 20.958% * 3.1809% (0.08 0.02 0.02) = 2.368% HN SER 117 - HA LYS+ 65 18.35 +/- 0.31 0.283% * 28.1870% (0.71 0.02 0.02) = 0.284% HN GLY 16 - HA LYS+ 121 19.14 +/- 0.86 0.221% * 3.9373% (0.10 0.02 0.02) = 0.031% HN SER 82 - HA LYS+ 65 27.91 +/- 0.35 0.023% * 26.7825% (0.67 0.02 0.02) = 0.022% HN SER 82 - HA LYS+ 121 30.34 +/- 0.49 0.014% * 3.0224% (0.08 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.74, residual support = 28.0: HN LYS+ 65 - QB ALA 64 2.76 +/- 0.14 100.000% *100.0000% (0.31 4.74 27.99) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.05, residual support = 40.2: QE PHE 72 - HA ALA 64 2.65 +/- 0.23 100.000% * 99.3426% (0.65 4.05 40.19) = 100.000% kept HD22 ASN 28 - HA ALA 64 22.26 +/- 0.75 0.000% * 0.6574% (0.87 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2801 (4.21, 1.80, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 1.77, residual support = 3.81: HA ASP- 62 - QB LYS+ 65 2.29 +/- 0.19 99.998% * 97.8014% (0.80 1.77 3.81) = 100.000% kept HA SER 117 - QB LYS+ 65 15.24 +/- 0.40 0.001% * 0.3079% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 19.90 +/- 0.36 0.000% * 0.7829% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 26.60 +/- 0.32 0.000% * 0.8945% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 24.00 +/- 0.37 0.000% * 0.2134% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.69, residual support = 159.8: O HN LYS+ 65 - QB LYS+ 65 2.10 +/- 0.07 100.000% *100.0000% (0.76 6.69 159.82) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.96, residual support = 26.7: HN LYS+ 66 - QB LYS+ 65 3.04 +/- 0.06 99.258% * 98.7127% (0.53 5.96 26.66) = 99.996% kept QD PHE 60 - QB LYS+ 65 7.19 +/- 0.26 0.581% * 0.6071% (0.97 0.02 0.02) = 0.004% QE PHE 59 - QB LYS+ 65 8.89 +/- 0.29 0.160% * 0.0851% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 24.10 +/- 0.29 0.000% * 0.5951% (0.95 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.4, residual support = 159.8: HN LYS+ 65 - HG2 LYS+ 65 3.42 +/- 0.27 100.000% *100.0000% (0.31 5.40 159.82) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.867, support = 5.27, residual support = 159.8: O T HA LYS+ 65 - HG3 LYS+ 65 2.89 +/- 0.54 97.412% * 92.7091% (0.87 5.27 159.82) = 99.993% kept T HA GLN 32 - HG3 LYS+ 33 6.45 +/- 0.83 1.928% * 0.2404% (0.59 0.02 12.35) = 0.005% HA2 GLY 16 - HG3 LYS+ 65 7.26 +/- 1.03 0.440% * 0.3245% (0.80 0.02 0.02) = 0.002% HA2 GLY 16 - HG3 LYS+ 33 13.90 +/- 1.14 0.016% * 0.2802% (0.69 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.01 +/- 0.74 0.031% * 0.1100% (0.27 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 10.19 +/- 0.79 0.086% * 0.0298% (0.07 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.50 +/- 1.68 0.009% * 0.2265% (0.56 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 15.40 +/- 0.92 0.007% * 0.1817% (0.45 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 14.84 +/- 0.75 0.008% * 0.1362% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.61 +/- 0.94 0.003% * 0.3036% (0.75 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 17.50 +/- 1.47 0.004% * 0.2133% (0.53 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 18.34 +/- 1.07 0.002% * 0.2641% (0.65 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 13.08 +/- 0.71 0.019% * 0.0230% (0.06 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 20.92 +/- 1.15 0.001% * 0.3515% (0.87 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 16.23 +/- 0.51 0.005% * 0.0762% (0.19 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.78 +/- 1.02 0.001% * 0.2802% (0.69 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.44 +/- 0.78 0.002% * 0.1168% (0.29 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 17.03 +/- 1.54 0.004% * 0.0446% (0.11 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.30 +/- 0.79 0.003% * 0.0548% (0.14 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 21.41 +/- 1.32 0.001% * 0.1666% (0.41 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 20.61 +/- 0.85 0.001% * 0.1475% (0.36 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.71 +/- 0.45 0.001% * 0.1475% (0.36 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 18.32 +/- 1.15 0.003% * 0.0578% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 21.37 +/- 1.52 0.001% * 0.1479% (0.36 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.22 +/- 1.09 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 24.25 +/- 1.09 0.000% * 0.2641% (0.65 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 24.25 +/- 0.67 0.000% * 0.2784% (0.69 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.74 +/- 0.75 0.000% * 0.2264% (0.56 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 21.22 +/- 1.17 0.001% * 0.1010% (0.25 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 20.14 +/- 0.85 0.001% * 0.0710% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.48 +/- 0.64 0.001% * 0.1362% (0.34 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 26.21 +/- 0.87 0.000% * 0.3245% (0.80 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.60 +/- 0.51 0.001% * 0.0613% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.41 +/- 0.69 0.000% * 0.3036% (0.75 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.83 +/- 0.85 0.000% * 0.2621% (0.65 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 25.69 +/- 1.13 0.000% * 0.1569% (0.39 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 28.95 +/- 1.29 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.78 +/- 1.10 0.000% * 0.1439% (0.36 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.08 +/- 1.16 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 23.16 +/- 1.02 0.001% * 0.0699% (0.17 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.52 +/- 1.01 0.001% * 0.0424% (0.10 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 23.38 +/- 1.19 0.001% * 0.0474% (0.12 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 27.48 +/- 0.88 0.000% * 0.0822% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 29.95 +/- 0.95 0.000% * 0.1356% (0.33 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.76, residual support = 20.7: HN ASP- 105 - HG3 LYS+ 106 3.91 +/- 0.21 98.025% * 91.3906% (0.34 2.76 20.74) = 99.974% kept HN ASP- 105 - HG3 LYS+ 102 8.49 +/- 1.27 1.730% * 1.2823% (0.65 0.02 0.02) = 0.025% HN ALA 88 - HG3 LYS+ 106 11.61 +/- 0.79 0.179% * 0.4676% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 33 17.06 +/- 0.56 0.015% * 1.3607% (0.69 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 16.35 +/- 1.28 0.022% * 0.9066% (0.46 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.44 +/- 0.49 0.007% * 1.5757% (0.80 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 21.72 +/- 0.81 0.004% * 0.9621% (0.49 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 18.03 +/- 0.89 0.011% * 0.3036% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 26.96 +/- 0.85 0.001% * 1.1141% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 20.27 +/- 0.59 0.006% * 0.1274% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.98 +/- 1.22 0.001% * 0.2471% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 29.25 +/- 0.38 0.001% * 0.2622% (0.13 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.06, residual support = 111.9: O HN LYS+ 66 - HA LYS+ 66 2.91 +/- 0.01 99.879% * 98.4863% (0.53 5.06 111.90) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.13 +/- 0.40 0.058% * 0.7139% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 9.97 +/- 0.41 0.063% * 0.1001% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 29.14 +/- 0.42 0.000% * 0.6997% (0.95 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.0, residual support = 111.9: O HN LYS+ 66 - QB LYS+ 66 2.30 +/- 0.10 99.760% * 98.4689% (0.53 5.00 111.90) = 99.999% kept QD PHE 60 - QB LYS+ 66 7.87 +/- 0.51 0.069% * 0.7221% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QB LYS+ 66 6.77 +/- 0.44 0.170% * 0.1013% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.94 +/- 0.53 0.000% * 0.7078% (0.95 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.55, residual support = 111.9: HN LYS+ 66 - QG LYS+ 66 3.01 +/- 0.54 85.608% * 98.1606% (0.53 4.55 111.90) = 99.992% kept HN LYS+ 66 - HG LEU 67 5.18 +/- 1.16 13.080% * 0.0332% (0.04 0.02 10.18) = 0.005% QD PHE 60 - QG LYS+ 66 8.60 +/- 0.53 0.178% * 0.7909% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QG LYS+ 66 7.27 +/- 0.67 0.544% * 0.1109% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HG LEU 67 8.65 +/- 0.91 0.299% * 0.0609% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 8.41 +/- 0.99 0.290% * 0.0085% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.78 +/- 0.65 0.000% * 0.7753% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 26.05 +/- 0.59 0.000% * 0.0597% (0.07 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.73, residual support = 111.9: HN LYS+ 66 - QD LYS+ 66 3.83 +/- 0.61 96.296% * 98.1348% (0.53 4.73 111.90) = 99.995% kept QD PHE 60 - QD LYS+ 66 9.63 +/- 1.01 0.406% * 0.7607% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QD LYS+ 66 8.42 +/- 0.71 0.981% * 0.1067% (0.14 0.02 0.02) = 0.001% QE PHE 59 - HD2 LYS+ 121 7.67 +/- 0.70 2.044% * 0.0133% (0.02 0.02 0.02) = 0.000% QD PHE 60 - HD2 LYS+ 121 11.91 +/- 1.05 0.160% * 0.0946% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 12.90 +/- 1.26 0.112% * 0.0516% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.90 +/- 1.02 0.001% * 0.7457% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 27.04 +/- 1.13 0.001% * 0.0927% (0.12 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.479, support = 3.18, residual support = 60.8: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 91.597% * 31.8286% (0.47 2.81 60.75) = 84.205% kept O HG LEU 67 - HB2 LEU 67 2.69 +/- 0.26 8.291% * 65.9571% (0.53 5.19 60.75) = 15.795% kept QG LYS+ 66 - HB2 LEU 67 6.17 +/- 0.69 0.065% * 0.2926% (0.61 0.02 10.18) = 0.001% T HG LEU 40 - HB2 LEU 67 6.79 +/- 0.81 0.035% * 0.2926% (0.61 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.76 +/- 0.56 0.006% * 0.1705% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.42 +/- 0.22 0.002% * 0.3381% (0.70 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.22 +/- 0.90 0.001% * 0.2926% (0.61 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.78 +/- 0.44 0.001% * 0.0974% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.82 +/- 1.00 0.001% * 0.0780% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 17.50 +/- 1.58 0.000% * 0.3495% (0.72 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.37 +/- 1.04 0.000% * 0.0974% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 15.69 +/- 0.46 0.000% * 0.0974% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.05 +/- 0.90 0.000% * 0.1081% (0.22 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.25, residual support = 60.8: O T QD1 LEU 67 - HB2 LEU 67 2.25 +/- 0.13 99.770% * 97.5746% (0.70 3.25 60.75) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 6.80 +/- 0.41 0.155% * 0.6102% (0.71 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.76 +/- 0.27 0.067% * 0.1921% (0.22 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 12.77 +/- 0.40 0.003% * 0.5583% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.21 +/- 0.64 0.002% * 0.4985% (0.58 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.02 +/- 0.53 0.001% * 0.4276% (0.50 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 14.14 +/- 0.86 0.002% * 0.1386% (0.16 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 60.8: HA LEU 67 - QD2 LEU 67 2.27 +/- 0.28 99.999% * 98.8214% (0.53 2.76 60.75) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.81 +/- 0.39 0.001% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.28, residual support = 60.7: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.01 98.028% * 95.9638% (0.73 3.28 60.75) = 99.988% kept HB3 LEU 40 - QD1 LEU 67 5.03 +/- 0.88 0.759% * 0.7445% (0.92 0.02 0.02) = 0.006% T HG LEU 40 - QD1 LEU 67 4.57 +/- 0.56 1.141% * 0.4892% (0.61 0.02 0.02) = 0.006% QB ALA 120 - QD1 LEU 67 8.50 +/- 0.97 0.026% * 0.8065% (1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD1 LEU 67 10.76 +/- 1.30 0.008% * 0.8065% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 9.76 +/- 0.92 0.011% * 0.4892% (0.61 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 8.94 +/- 0.53 0.018% * 0.1412% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 11.13 +/- 0.82 0.005% * 0.2489% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 13.23 +/- 1.53 0.002% * 0.2011% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.85 +/- 0.75 0.002% * 0.1091% (0.14 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.25, residual support = 60.8: O T HB2 LEU 67 - QD1 LEU 67 2.25 +/- 0.13 99.736% * 90.5499% (0.31 3.25 60.75) = 99.997% kept HG2 PRO 68 - QD1 LEU 67 7.44 +/- 0.30 0.084% * 1.6675% (0.92 0.02 17.34) = 0.002% QB GLU- 15 - QD1 LEU 67 8.63 +/- 1.22 0.109% * 0.5023% (0.28 0.02 0.02) = 0.001% HB ILE 19 - QD1 LEU 67 10.47 +/- 0.86 0.013% * 1.5670% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 10.24 +/- 1.19 0.035% * 0.5023% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 10.74 +/- 1.04 0.010% * 1.4465% (0.80 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 10.95 +/- 0.92 0.009% * 1.2409% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 13.03 +/- 0.64 0.003% * 1.3117% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 14.66 +/- 0.98 0.001% * 0.4022% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 20.33 +/- 0.96 0.000% * 0.8099% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.2, residual support = 60.7: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.01 88.833% * 99.3661% (0.87 3.20 60.75) = 99.984% kept T QD1 LEU 40 - HG LEU 67 4.33 +/- 0.93 2.428% * 0.4339% (0.61 0.02 0.02) = 0.012% QD2 LEU 67 - QG LYS+ 66 4.27 +/- 1.17 8.097% * 0.0478% (0.07 0.02 10.18) = 0.004% QG2 ILE 119 - QG LYS+ 66 4.98 +/- 0.40 0.578% * 0.0085% (0.01 0.02 0.02) = 0.000% QG2 ILE 119 - HG LEU 67 8.28 +/- 1.01 0.032% * 0.1104% (0.15 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.11 +/- 0.83 0.031% * 0.0334% (0.05 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.273, support = 0.0196, residual support = 0.0196: QD1 LEU 104 - QD1 LEU 67 5.99 +/- 0.72 97.612% * 12.0360% (0.22 0.02 0.02) = 91.094% kept QG2 ILE 89 - QD1 LEU 67 12.24 +/- 0.48 1.739% * 52.9912% (0.98 0.02 0.02) = 7.144% kept QG1 VAL 83 - QD1 LEU 67 14.76 +/- 0.43 0.650% * 34.9728% (0.65 0.02 0.02) = 1.762% Distance limit 3.42 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.99, residual support = 35.1: T HZ PHE 72 - QD1 LEU 67 2.07 +/- 0.46 94.624% * 99.6586% (0.97 4.00 35.15) = 99.988% kept T QD PHE 72 - QD1 LEU 67 4.32 +/- 0.41 5.372% * 0.2125% (0.41 0.02 35.15) = 0.012% QE PHE 45 - QD1 LEU 67 11.72 +/- 0.35 0.004% * 0.1289% (0.25 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 35.2: QE PHE 72 - QD1 LEU 67 2.47 +/- 0.25 99.882% * 99.2526% (0.80 4.00 35.15) = 100.000% kept QD PHE 95 - QD1 LEU 67 7.82 +/- 0.59 0.117% * 0.1914% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 16.42 +/- 0.49 0.001% * 0.5560% (0.90 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.624, support = 0.0186, residual support = 0.0186: HA ALA 124 - HG LEU 67 10.91 +/- 1.15 20.044% * 19.7896% (0.84 0.02 0.02) = 71.870% kept HA ALA 124 - QG LYS+ 66 9.31 +/- 1.09 49.551% * 1.5234% (0.06 0.02 0.02) = 13.677% kept T HA LEU 115 - HG LEU 67 12.54 +/- 1.02 8.709% * 4.6887% (0.20 0.02 0.02) = 7.398% kept HA GLU- 36 - HG LEU 67 18.66 +/- 1.11 0.823% * 22.4121% (0.95 0.02 0.02) = 3.343% HA LEU 115 - QG LYS+ 66 11.11 +/- 0.62 17.674% * 0.3609% (0.02 0.02 0.02) = 1.156% T HA ARG+ 54 - HG LEU 67 21.45 +/- 1.06 0.329% * 17.2042% (0.73 0.02 0.02) = 1.024% HA LYS+ 81 - HG LEU 67 25.23 +/- 0.42 0.122% * 23.4828% (0.99 0.02 0.02) = 0.520% HA ASN 28 - HG LEU 67 20.11 +/- 0.92 0.508% * 5.2748% (0.22 0.02 0.02) = 0.485% HA ARG+ 54 - QG LYS+ 66 16.81 +/- 0.94 1.589% * 1.3244% (0.06 0.02 0.02) = 0.381% HA GLU- 36 - QG LYS+ 66 21.99 +/- 0.90 0.268% * 1.7253% (0.07 0.02 0.02) = 0.084% HA LYS+ 81 - QG LYS+ 66 24.96 +/- 0.67 0.133% * 1.8077% (0.08 0.02 0.02) = 0.044% HA ASN 28 - QG LYS+ 66 22.36 +/- 0.52 0.250% * 0.4061% (0.02 0.02 0.02) = 0.018% Distance limit 4.33 A violated in 20 structures by 4.19 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 4.0, residual support = 60.8: O HA LEU 67 - HG LEU 67 2.94 +/- 0.33 95.140% * 96.7040% (0.15 4.00 60.75) = 99.998% kept HA LEU 67 - QG LYS+ 66 5.66 +/- 0.74 4.857% * 0.0372% (0.01 0.02 10.18) = 0.002% HA ASP- 76 - HG LEU 67 20.49 +/- 0.67 0.001% * 3.0258% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 19.58 +/- 0.67 0.001% * 0.2329% (0.07 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.235, support = 0.0176, residual support = 0.0176: QD PHE 60 - HG LEU 67 8.65 +/- 0.91 40.008% * 5.4059% (0.18 0.02 0.02) = 62.417% kept QE PHE 95 - HG LEU 67 11.84 +/- 0.75 5.734% * 11.5851% (0.38 0.02 0.02) = 19.170% kept HE3 TRP 27 - HG LEU 67 16.61 +/- 0.81 0.803% * 26.7757% (0.87 0.02 0.02) = 6.203% kept QD PHE 60 - QG LYS+ 66 8.60 +/- 0.53 39.210% * 0.4162% (0.01 0.02 0.02) = 4.709% QE PHE 95 - QG LYS+ 66 10.62 +/- 0.62 11.461% * 0.8918% (0.03 0.02 0.02) = 2.950% QD PHE 55 - HG LEU 67 18.59 +/- 0.96 0.382% * 24.7171% (0.80 0.02 0.02) = 2.726% QD PHE 55 - QG LYS+ 66 14.70 +/- 0.60 1.618% * 1.9027% (0.06 0.02 0.02) = 0.888% HN THR 23 - HG LEU 67 21.92 +/- 0.73 0.148% * 10.5293% (0.34 0.02 0.02) = 0.448% HE3 TRP 27 - QG LYS+ 66 18.43 +/- 0.52 0.406% * 2.0612% (0.07 0.02 0.02) = 0.241% HN LYS+ 81 - HG LEU 67 26.05 +/- 0.59 0.050% * 13.8391% (0.45 0.02 0.02) = 0.201% HN THR 23 - QG LYS+ 66 22.34 +/- 0.56 0.128% * 0.8106% (0.03 0.02 0.02) = 0.030% HN LYS+ 81 - QG LYS+ 66 25.78 +/- 0.65 0.054% * 1.0653% (0.03 0.02 0.02) = 0.016% Distance limit 4.15 A violated in 20 structures by 4.25 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.81, residual support = 60.8: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.951% * 89.2317% (0.29 2.81 60.75) = 99.999% kept HG2 PRO 68 - HB3 LEU 67 6.65 +/- 0.27 0.035% * 1.9002% (0.87 0.02 17.34) = 0.001% QB GLU- 15 - HB3 LEU 67 8.43 +/- 1.03 0.011% * 0.5723% (0.26 0.02 0.02) = 0.000% T HB ILE 19 - HB3 LEU 67 11.90 +/- 0.62 0.001% * 1.7855% (0.82 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 11.10 +/- 0.75 0.002% * 0.5723% (0.26 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 15.08 +/- 0.55 0.000% * 1.6482% (0.76 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.35 +/- 0.68 0.000% * 1.4139% (0.65 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.70 +/- 0.85 0.000% * 1.4947% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 19.92 +/- 0.71 0.000% * 0.4583% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 24.08 +/- 1.04 0.000% * 0.9229% (0.42 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 19.60 +/- 0.59 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.96 A violated in 20 structures by 15.65 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.6, residual support = 60.8: O HN LEU 67 - HB3 LEU 67 3.45 +/- 0.49 99.917% * 97.6275% (0.54 4.60 60.75) = 100.000% kept QE PHE 95 - HB3 LEU 67 11.84 +/- 0.65 0.070% * 0.1483% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.47 +/- 0.82 0.006% * 0.6502% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 19.57 +/- 1.20 0.004% * 0.7348% (0.93 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 25.46 +/- 0.69 0.001% * 0.6723% (0.85 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.46 +/- 0.78 0.003% * 0.1669% (0.21 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.08, residual support = 60.8: O HA LEU 67 - HB2 LEU 67 2.92 +/- 0.15 99.999% * 99.3549% (0.38 5.08 60.75) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.88 +/- 0.48 0.001% * 0.6451% (0.63 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 2.96, residual support = 35.2: QE PHE 72 - HB2 LEU 67 2.47 +/- 0.47 99.968% * 98.9921% (0.58 2.96 35.15) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.33 +/- 0.60 0.032% * 0.2581% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.94 +/- 0.57 0.001% * 0.7499% (0.65 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.08, residual support = 60.8: O HN LEU 67 - HB2 LEU 67 2.77 +/- 0.41 99.960% * 98.4568% (0.70 5.08 60.75) = 100.000% kept QE PHE 95 - HB2 LEU 67 11.09 +/- 0.61 0.028% * 0.2435% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.96 +/- 0.98 0.001% * 0.3354% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 14.98 +/- 0.51 0.006% * 0.0703% (0.13 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.91 +/- 0.65 0.002% * 0.1651% (0.30 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 20.05 +/- 0.44 0.001% * 0.2597% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 18.32 +/- 0.57 0.001% * 0.0894% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 24.62 +/- 0.56 0.000% * 0.3798% (0.69 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.2: T HZ PHE 72 - HB2 LEU 67 2.54 +/- 0.52 99.996% * 99.8798% (0.63 2.96 35.15) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 15.92 +/- 0.55 0.004% * 0.1202% (0.11 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.568, support = 3.97, residual support = 63.4: O T HA VAL 24 - HB VAL 24 2.62 +/- 0.33 89.609% * 97.9700% (0.57 3.97 63.42) = 99.988% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.08 10.388% * 0.0982% (0.11 0.02 34.93) = 0.012% HA LYS+ 38 - HB2 PRO 68 15.63 +/- 0.67 0.002% * 0.6865% (0.79 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.05 +/- 0.43 0.001% * 0.5592% (0.64 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.17 +/- 0.51 0.000% * 0.6061% (0.70 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.76 +/- 0.90 0.000% * 0.0800% (0.09 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2833 (1.11, 2.11, 31.99 ppm): 12 chemical-shift based assignments, quality = 0.628, support = 3.34, residual support = 63.4: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.988% * 95.0166% (0.63 3.34 63.42) = 100.000% kept HB3 LEU 31 - HB VAL 24 10.80 +/- 0.33 0.006% * 0.4237% (0.47 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.65 +/- 0.32 0.004% * 0.1221% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 15.41 +/- 0.33 0.001% * 0.4898% (0.54 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.93 +/- 0.42 0.000% * 0.4592% (0.51 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.32 +/- 0.71 0.001% * 0.1498% (0.17 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.46 +/- 0.87 0.000% * 0.3741% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.91 +/- 0.46 0.000% * 0.5201% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.48 +/- 1.13 0.000% * 0.7421% (0.82 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.78 +/- 0.55 0.000% * 0.6989% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 28.64 +/- 1.63 0.000% * 0.6046% (0.67 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.82 +/- 0.98 0.000% * 0.3990% (0.44 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.325, support = 6.03, residual support = 31.9: O HN ASN 69 - HB2 PRO 68 3.70 +/- 0.31 45.661% * 53.4417% (0.34 6.18 28.24) = 51.852% kept HN GLU- 25 - HB VAL 24 3.64 +/- 0.65 50.190% * 45.1197% (0.31 5.87 35.86) = 48.119% kept HN ASN 28 - HB VAL 24 5.38 +/- 0.20 4.125% * 0.3309% (0.66 0.02 13.16) = 0.029% HN ASP- 44 - HB VAL 24 13.84 +/- 0.92 0.018% * 0.1669% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.98 +/- 0.50 0.004% * 0.2049% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.42 +/- 0.47 0.001% * 0.4062% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.78 +/- 0.54 0.000% * 0.1887% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.94 +/- 0.59 0.000% * 0.1410% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.331, support = 4.37, residual support = 63.4: O HN VAL 24 - HB VAL 24 2.54 +/- 0.12 100.000% * 99.4418% (0.33 4.37 63.42) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.20 +/- 0.54 0.000% * 0.5582% (0.41 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.0, residual support = 34.9: O HD3 PRO 68 - HG2 PRO 68 2.39 +/- 0.21 99.999% * 96.8353% (0.57 3.00 34.93) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 16.63 +/- 0.48 0.001% * 0.3760% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 21.93 +/- 0.44 0.000% * 0.5904% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 23.77 +/- 0.74 0.000% * 0.7573% (0.67 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 26.14 +/- 0.59 0.000% * 0.6701% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 27.07 +/- 1.43 0.000% * 0.7708% (0.69 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 3.0, residual support = 34.9: O HD2 PRO 68 - HG2 PRO 68 2.78 +/- 0.20 99.974% * 98.8153% (0.63 3.00 34.93) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.68 +/- 0.80 0.022% * 0.5453% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.92 +/- 1.21 0.002% * 0.1101% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 18.50 +/- 0.60 0.001% * 0.0966% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.53 +/- 0.58 0.000% * 0.4328% (0.42 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.72, support = 4.65, residual support = 60.2: O HD3 PRO 68 - HG3 PRO 68 2.82 +/- 0.22 54.432% * 73.9069% (0.84 4.63 34.93) = 79.766% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.94 +/- 0.11 42.286% * 24.1257% (0.27 4.74 160.04) = 20.228% kept QB PHE 55 - HG2 ARG+ 54 6.08 +/- 0.75 2.313% * 0.0780% (0.20 0.02 2.45) = 0.004% HB3 CYS 53 - HG2 ARG+ 54 5.70 +/- 0.43 0.933% * 0.1000% (0.26 0.02 31.05) = 0.002% HD3 PRO 93 - HG2 ARG+ 54 9.99 +/- 0.50 0.029% * 0.0885% (0.23 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 13.03 +/- 0.56 0.006% * 0.0497% (0.13 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 17.37 +/- 0.37 0.001% * 0.1861% (0.49 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.64 +/- 0.33 0.000% * 0.2922% (0.76 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 24.59 +/- 0.59 0.000% * 0.3747% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.74 +/- 0.45 0.000% * 0.3316% (0.87 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 28.06 +/- 1.39 0.000% * 0.3815% (1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 25.37 +/- 0.70 0.000% * 0.0852% (0.22 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 34.9: O HD2 PRO 68 - HG3 PRO 68 2.39 +/- 0.21 99.954% * 98.9119% (0.92 4.63 34.93) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.52 +/- 0.58 0.006% * 0.3539% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 9.17 +/- 0.42 0.036% * 0.0167% (0.04 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 15.50 +/- 0.29 0.002% * 0.0944% (0.20 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 16.03 +/- 0.74 0.001% * 0.0714% (0.15 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 19.38 +/- 0.36 0.000% * 0.0627% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 25.47 +/- 0.43 0.000% * 0.2809% (0.61 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 26.43 +/- 0.52 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 25.77 +/- 0.35 0.000% * 0.0749% (0.16 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 33.49 +/- 0.42 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 34.9: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 99.338% * 98.0394% (0.98 5.00 34.93) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 4.18 +/- 0.16 0.554% * 0.0279% (0.07 0.02 37.84) = 0.000% QB PHE 55 - HD3 PRO 58 5.70 +/- 0.10 0.084% * 0.0301% (0.08 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.76 +/- 0.54 0.015% * 0.0252% (0.06 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 9.32 +/- 0.96 0.006% * 0.0231% (0.06 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.63 +/- 0.33 0.000% * 0.3695% (0.92 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.41 +/- 0.33 0.002% * 0.0292% (0.07 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 21.18 +/- 0.30 0.000% * 0.3994% (1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 23.27 +/- 0.58 0.000% * 0.3344% (0.84 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 25.02 +/- 0.45 0.000% * 0.3863% (0.97 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.90 +/- 0.54 0.000% * 0.0296% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 26.84 +/- 1.29 0.000% * 0.3059% (0.76 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.0, residual support = 34.9: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.995% * 99.0830% (0.92 5.00 34.93) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.46 +/- 0.58 0.002% * 0.3283% (0.76 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.41 +/- 0.33 0.002% * 0.0107% (0.02 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.54 +/- 0.26 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 16.12 +/- 0.70 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.90 +/- 0.54 0.000% * 0.0581% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.50 +/- 0.46 0.000% * 0.2605% (0.61 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 19.22 +/- 0.45 0.000% * 0.0478% (0.11 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 25.02 +/- 0.45 0.000% * 0.0728% (0.17 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.71 +/- 0.31 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 17.3: O HA LEU 67 - HD3 PRO 68 2.44 +/- 0.15 99.964% * 99.0668% (0.53 4.53 17.34) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.25 +/- 0.22 0.036% * 0.1323% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.74 +/- 0.38 0.000% * 0.7207% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 23.09 +/- 0.37 0.000% * 0.0803% (0.10 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.01, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 17.3: O HA LEU 67 - HD2 PRO 68 2.28 +/- 0.08 99.997% * 99.1905% (0.53 4.53 17.34) = 100.000% kept HA ASP- 76 - HD3 PRO 58 14.11 +/- 0.15 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 23.21 +/- 0.45 0.000% * 0.7220% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 16.30 +/- 0.24 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 61.5: O HD21 ASN 69 - HB2 ASN 69 2.40 +/- 0.08 99.981% * 97.7644% (0.65 3.63 61.52) = 100.000% kept HN GLN 17 - HB2 ASN 69 10.17 +/- 0.31 0.018% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.66 +/- 0.53 0.001% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 21.40 +/- 0.78 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.60 +/- 0.77 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 28.63 +/- 0.81 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.45, residual support = 61.5: O HN ASN 69 - HB2 ASN 69 3.27 +/- 0.38 99.983% * 99.7855% (0.97 5.45 61.52) = 100.000% kept HN GLY 101 - HB2 ASN 69 15.22 +/- 0.99 0.015% * 0.0585% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.98 +/- 0.85 0.002% * 0.1560% (0.41 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 61.5: O HD21 ASN 69 - HB3 ASN 69 3.54 +/- 0.02 99.813% * 98.7942% (0.99 3.60 61.52) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.19 +/- 0.47 0.184% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.70 +/- 0.64 0.001% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 21.52 +/- 0.76 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 61.5: O HN ASN 69 - HB3 ASN 69 3.27 +/- 0.42 99.983% * 99.7634% (0.97 4.94 61.52) = 100.000% kept HN GLY 101 - HB3 ASN 69 15.34 +/- 1.14 0.015% * 0.0646% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 21.06 +/- 0.74 0.002% * 0.1721% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.39, residual support = 61.5: HD21 ASN 69 - HA ASN 69 3.73 +/- 0.08 98.844% * 90.6698% (0.20 3.40 61.52) = 99.988% kept HN GLN 17 - HA ASN 69 7.95 +/- 0.36 1.127% * 0.9206% (0.34 0.02 0.02) = 0.012% HN ALA 61 - HA ASN 69 15.47 +/- 0.17 0.020% * 2.1611% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 20.97 +/- 0.38 0.003% * 2.6750% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 19.48 +/- 0.51 0.005% * 1.0129% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 27.77 +/- 0.51 0.001% * 1.9598% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.84 +/- 0.34 0.001% * 0.6009% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 15.36 +/- 0.61 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.88 A violated in 20 structures by 11.47 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.29, support = 0.0181, residual support = 0.0181: QG2 THR 77 - HA SER 48 6.60 +/- 0.26 59.524% * 3.9121% (0.23 0.02 0.02) = 49.063% kept HG2 LYS+ 99 - HA VAL 70 7.99 +/- 0.56 20.507% * 7.1226% (0.41 0.02 0.02) = 30.775% kept HG2 LYS+ 38 - HA VAL 70 11.01 +/- 0.40 2.795% * 9.1152% (0.53 0.02 0.02) = 5.367% kept QG2 THR 77 - HB2 SER 82 10.97 +/- 0.42 2.951% * 8.3214% (0.48 0.02 0.02) = 5.173% kept T QB ALA 88 - HB2 SER 82 10.99 +/- 0.37 2.846% * 7.2826% (0.42 0.02 0.02) = 4.366% QG2 THR 23 - HB2 SER 82 9.52 +/- 0.80 7.578% * 1.8692% (0.11 0.02 0.02) = 2.984% QG2 THR 77 - HA VAL 70 17.80 +/- 0.21 0.156% * 17.1719% (0.99 0.02 0.02) = 0.564% HB2 LEU 31 - HA VAL 70 13.54 +/- 0.40 0.810% * 2.6732% (0.15 0.02 0.02) = 0.456% QB ALA 88 - HA VAL 70 18.58 +/- 0.33 0.121% * 15.0284% (0.87 0.02 0.02) = 0.382% QG2 THR 23 - HA SER 48 12.76 +/- 0.92 1.291% * 0.8787% (0.05 0.02 0.02) = 0.239% HB2 LEU 31 - HB2 SER 82 13.93 +/- 1.03 0.740% * 1.2954% (0.07 0.02 0.02) = 0.202% T QB ALA 88 - HA SER 48 16.27 +/- 0.54 0.268% * 3.4238% (0.20 0.02 0.02) = 0.193% QG2 THR 23 - HA VAL 70 17.65 +/- 1.19 0.177% * 3.8572% (0.22 0.02 0.02) = 0.144% HG2 LYS+ 99 - HB2 SER 82 23.83 +/- 0.94 0.028% * 3.4516% (0.20 0.02 0.02) = 0.020% HG2 LYS+ 111 - HA VAL 70 23.91 +/- 0.58 0.027% * 3.4286% (0.20 0.02 0.02) = 0.019% HG2 LYS+ 38 - HB2 SER 82 25.15 +/- 0.97 0.020% * 4.4171% (0.25 0.02 0.02) = 0.019% HG2 LYS+ 111 - HA SER 48 19.63 +/- 0.41 0.087% * 0.7811% (0.05 0.02 0.02) = 0.014% HG2 LYS+ 111 - HB2 SER 82 24.08 +/- 0.69 0.026% * 1.6615% (0.10 0.02 0.02) = 0.009% HB2 LEU 31 - HA SER 48 22.66 +/- 0.58 0.037% * 0.6090% (0.04 0.02 0.02) = 0.005% HG2 LYS+ 99 - HA SER 48 28.56 +/- 0.43 0.009% * 1.6227% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 38 - HA SER 48 31.83 +/- 0.53 0.005% * 2.0766% (0.12 0.02 0.02) = 0.002% Distance limit 3.84 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 4.88, residual support = 31.4: O HN LEU 71 - HA VAL 70 2.25 +/- 0.01 99.993% * 99.0137% (0.87 4.88 31.38) = 100.000% kept HN THR 26 - HB2 SER 82 11.62 +/- 0.75 0.006% * 0.0565% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.51 +/- 0.46 0.000% * 0.1165% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 21.29 +/- 0.32 0.000% * 0.2275% (0.49 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 22.68 +/- 0.84 0.000% * 0.1965% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 19.45 +/- 0.24 0.000% * 0.0633% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 17.79 +/- 0.63 0.000% * 0.0266% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.35 +/- 0.36 0.000% * 0.0924% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.88 +/- 0.24 0.000% * 0.0518% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 26.72 +/- 0.49 0.000% * 0.1102% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.96 +/- 0.19 0.000% * 0.0144% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.35 +/- 0.44 0.000% * 0.0307% (0.07 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 3.73, residual support = 41.6: T HZ PHE 72 - HB VAL 70 3.69 +/- 0.58 34.982% * 71.0635% (1.00 3.30 41.64) = 57.441% kept QD PHE 72 - HB VAL 70 3.32 +/- 0.31 64.082% * 28.7420% (0.31 4.31 41.64) = 42.558% kept QD PHE 72 - QG GLN 17 6.60 +/- 0.39 0.826% * 0.0248% (0.06 0.02 0.02) = 0.000% T HZ PHE 72 - QG GLN 17 9.64 +/- 0.56 0.093% * 0.0800% (0.19 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 14.12 +/- 0.33 0.009% * 0.0756% (0.18 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.70 +/- 0.83 0.007% * 0.0140% (0.03 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.16, residual support = 41.6: QE PHE 72 - HB VAL 70 1.94 +/- 0.13 99.963% * 98.8857% (0.73 4.16 41.64) = 100.000% kept QE PHE 72 - QG GLN 17 7.91 +/- 0.46 0.031% * 0.0883% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 10.92 +/- 0.29 0.003% * 0.2458% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 12.54 +/- 0.36 0.002% * 0.0457% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.37 +/- 0.20 0.000% * 0.6195% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.65 +/- 0.58 0.000% * 0.1151% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.5: O HN VAL 70 - HB VAL 70 2.64 +/- 0.15 99.893% * 99.7139% (0.76 4.63 83.51) = 100.000% kept HN VAL 70 - QG GLN 17 8.52 +/- 0.54 0.105% * 0.0800% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 21.89 +/- 0.22 0.000% * 0.1739% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.78 +/- 1.14 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.17, residual support = 83.5: HN VAL 70 - QG1 VAL 70 2.71 +/- 0.28 99.995% * 98.3909% (0.28 5.17 83.51) = 100.000% kept HN THR 94 - QG1 VAL 70 14.72 +/- 0.15 0.004% * 0.5135% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.79 +/- 0.13 0.001% * 1.0956% (0.80 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.347, support = 1.27, residual support = 1.24: HN VAL 42 - QG2 VAL 70 3.28 +/- 0.20 95.930% * 96.2192% (0.35 1.27 1.24) = 99.927% kept HN LEU 73 - QG2 VAL 70 5.82 +/- 0.16 3.358% * 1.5173% (0.35 0.02 0.02) = 0.055% HN ILE 19 - QG2 VAL 70 7.56 +/- 0.26 0.712% * 2.2635% (0.52 0.02 0.02) = 0.017% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.482, support = 4.85, residual support = 34.9: T HG LEU 40 - QG2 VAL 70 2.62 +/- 0.81 58.577% * 74.1408% (0.54 5.03 34.86) = 83.050% kept T HB3 LEU 40 - QG2 VAL 70 2.76 +/- 0.73 36.592% * 24.2066% (0.22 3.99 34.86) = 16.938% kept HB3 LEU 67 - QG2 VAL 70 3.45 +/- 0.58 3.799% * 0.0821% (0.15 0.02 0.12) = 0.006% HG LEU 67 - QG2 VAL 70 4.47 +/- 0.57 0.892% * 0.2927% (0.53 0.02 0.12) = 0.005% T HG LEU 73 - QG2 VAL 70 6.19 +/- 0.22 0.094% * 0.1911% (0.35 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 8.22 +/- 0.70 0.027% * 0.1324% (0.24 0.02 0.02) = 0.000% T HB3 LEU 115 - QG2 VAL 70 11.84 +/- 0.54 0.002% * 0.2947% (0.54 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.50 +/- 1.21 0.003% * 0.2257% (0.41 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 11.13 +/- 0.29 0.003% * 0.1911% (0.35 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.08 +/- 0.31 0.011% * 0.0517% (0.09 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 13.22 +/- 1.02 0.001% * 0.1911% (0.35 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.37, residual support = 41.6: T QD PHE 72 - QG2 VAL 70 2.66 +/- 0.47 74.341% * 54.7231% (0.43 4.35 41.64) = 77.874% kept T HZ PHE 72 - QG2 VAL 70 3.46 +/- 0.46 25.637% * 45.0865% (0.35 4.44 41.64) = 22.126% kept QE PHE 45 - QG2 VAL 70 10.41 +/- 0.18 0.021% * 0.1904% (0.33 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 4.44, residual support = 41.6: QE PHE 72 - QG2 VAL 70 2.16 +/- 0.44 99.998% * 99.6110% (0.54 4.44 41.64) = 100.000% kept HN ALA 47 - QG2 VAL 70 16.44 +/- 0.18 0.001% * 0.2360% (0.28 0.02 0.02) = 0.000% HD22 ASN 28 - QG2 VAL 70 15.72 +/- 0.71 0.001% * 0.1530% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 6.15, residual support = 31.4: HN LEU 71 - QG2 VAL 70 2.39 +/- 0.10 99.969% * 99.3556% (0.51 6.15 31.38) = 100.000% kept HN PHE 60 - QG2 VAL 70 10.00 +/- 0.37 0.020% * 0.0463% (0.07 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 11.89 +/- 0.25 0.007% * 0.0950% (0.15 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.30 +/- 0.29 0.002% * 0.3233% (0.51 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 13.88 +/- 0.27 0.003% * 0.1798% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.723, support = 2.41, residual support = 41.6: T HZ PHE 72 - QG1 VAL 70 4.15 +/- 0.42 63.704% * 36.5237% (0.65 2.01 41.64) = 50.436% kept QD PHE 72 - QG1 VAL 70 4.65 +/- 0.20 36.215% * 63.1361% (0.80 2.81 41.64) = 49.563% kept QE PHE 45 - QG1 VAL 70 12.66 +/- 0.18 0.082% * 0.3402% (0.61 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 2.75: HA VAL 41 - HB2 LEU 71 3.46 +/- 0.23 99.961% * 95.8609% (0.92 0.75 2.75) = 99.999% kept HA HIS 122 - HB2 LEU 71 14.87 +/- 0.64 0.018% * 2.6725% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 14.42 +/- 0.45 0.020% * 1.0393% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 22.11 +/- 0.60 0.002% * 0.4273% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.69, residual support = 127.0: O HN LEU 71 - HB2 LEU 71 2.57 +/- 0.32 99.995% * 99.3047% (0.95 5.69 126.95) = 100.000% kept HN PHE 60 - HB2 LEU 71 14.99 +/- 0.30 0.003% * 0.0499% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 22.27 +/- 0.39 0.000% * 0.3488% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 21.00 +/- 0.28 0.000% * 0.1940% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 18.94 +/- 0.29 0.001% * 0.1025% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.36, residual support = 127.0: O HN LEU 71 - HB3 LEU 71 2.76 +/- 0.57 99.990% * 99.2612% (0.95 5.36 126.95) = 100.000% kept HN PHE 60 - HB3 LEU 71 15.32 +/- 0.43 0.007% * 0.0530% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 22.92 +/- 0.44 0.001% * 0.3707% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 21.54 +/- 0.31 0.001% * 0.2062% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 19.51 +/- 0.28 0.001% * 0.1090% (0.28 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 4.16, residual support = 126.9: O HB2 LEU 71 - HG LEU 71 2.46 +/- 0.05 98.689% * 97.0527% (0.97 4.16 126.95) = 99.999% kept HB VAL 41 - HG LEU 71 7.28 +/- 1.24 0.312% * 0.2352% (0.49 0.02 2.75) = 0.001% HB3 GLN 17 - HG13 ILE 19 5.96 +/- 0.84 0.800% * 0.0337% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 7.88 +/- 0.91 0.123% * 0.0668% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 9.81 +/- 1.12 0.032% * 0.2352% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 12.93 +/- 0.64 0.005% * 0.4737% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.97 +/- 0.55 0.005% * 0.3319% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 14.65 +/- 1.00 0.002% * 0.4832% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 11.63 +/- 1.58 0.016% * 0.0337% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 12.02 +/- 0.52 0.008% * 0.0679% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 14.69 +/- 0.66 0.002% * 0.1648% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 14.07 +/- 0.48 0.003% * 0.0476% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 21.67 +/- 1.32 0.000% * 0.4461% (0.92 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 19.39 +/- 1.07 0.000% * 0.0693% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.21 +/- 0.75 0.000% * 0.0639% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 21.37 +/- 1.11 0.000% * 0.0746% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 18.53 +/- 1.03 0.001% * 0.0236% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 25.41 +/- 1.19 0.000% * 0.0746% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 23.21 +/- 1.14 0.000% * 0.0107% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 23.28 +/- 0.49 0.000% * 0.0107% (0.02 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.83, residual support = 127.0: HN LEU 71 - QD2 LEU 71 3.80 +/- 0.17 99.852% * 99.6566% (0.87 5.83 126.95) = 100.000% kept HN THR 26 - QD2 LEU 71 11.59 +/- 0.56 0.138% * 0.0983% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.46 +/- 0.25 0.004% * 0.1918% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 19.04 +/- 0.24 0.006% * 0.0533% (0.14 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.726, support = 5.29, residual support = 19.3: HN PHE 72 - QD2 LEU 71 3.13 +/- 0.20 99.973% * 99.5666% (0.73 5.29 19.30) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.45 +/- 0.25 0.027% * 0.4334% (0.84 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.83, residual support = 29.4: O HN LEU 73 - HA PHE 72 2.27 +/- 0.03 74.038% * 79.8912% (0.61 5.13 31.32) = 92.287% kept HN VAL 42 - HA PHE 72 2.76 +/- 0.23 25.056% * 19.7289% (0.61 1.27 6.01) = 7.713% kept HN ILE 19 - HA PHE 72 4.78 +/- 0.23 0.905% * 0.0682% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.76 +/- 0.29 0.001% * 0.3117% (0.61 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.13, residual support = 84.1: O HN PHE 72 - HA PHE 72 2.93 +/- 0.01 99.968% * 99.9165% (0.71 5.13 84.07) = 100.000% kept HN LEU 104 - HA PHE 72 11.23 +/- 0.26 0.032% * 0.0835% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.372, support = 2.51, residual support = 31.3: HG LEU 73 - HA PHE 72 3.56 +/- 0.06 94.642% * 89.0572% (0.37 2.51 31.32) = 99.925% kept HG12 ILE 19 - HA PHE 72 6.95 +/- 0.91 2.513% * 1.4057% (0.74 0.02 0.02) = 0.042% HB3 LEU 67 - HA PHE 72 7.44 +/- 0.58 1.269% * 1.2635% (0.66 0.02 35.15) = 0.019% QB ALA 61 - HA PHE 72 9.11 +/- 0.21 0.346% * 1.4057% (0.74 0.02 0.02) = 0.006% HB3 LYS+ 74 - HA PHE 72 8.44 +/- 0.30 0.558% * 0.5988% (0.31 0.02 0.02) = 0.004% QB LEU 98 - HA PHE 72 8.72 +/- 0.30 0.455% * 0.2883% (0.15 0.02 0.02) = 0.002% QG LYS+ 66 - HA PHE 72 11.48 +/- 0.48 0.088% * 1.0005% (0.52 0.02 0.02) = 0.001% HG LEU 80 - HA PHE 72 13.17 +/- 0.93 0.041% * 1.4534% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 14.27 +/- 0.38 0.023% * 1.4437% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 72 14.04 +/- 0.98 0.028% * 0.8835% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 14.29 +/- 1.13 0.026% * 0.6530% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.16 +/- 1.15 0.012% * 0.5467% (0.29 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 0.0196, residual support = 30.7: QD2 LEU 73 - HB2 PHE 72 4.47 +/- 0.28 92.945% * 25.5964% (0.82 0.02 31.32) = 97.866% kept QG1 VAL 43 - HB2 PHE 72 7.62 +/- 0.56 4.272% * 5.1678% (0.17 0.02 0.02) = 0.908% QG1 VAL 41 - HB2 PHE 72 8.34 +/- 0.22 2.420% * 8.9075% (0.28 0.02 0.02) = 0.887% HG LEU 31 - HB2 PHE 72 12.68 +/- 0.61 0.197% * 23.4194% (0.75 0.02 0.02) = 0.190% QD1 ILE 56 - HB2 PHE 72 13.61 +/- 0.25 0.124% * 25.2013% (0.81 0.02 0.02) = 0.129% HG3 LYS+ 121 - HB2 PHE 72 16.41 +/- 0.88 0.043% * 11.7075% (0.37 0.02 0.02) = 0.021% Distance limit 4.00 A violated in 19 structures by 0.47 A, eliminated. Peak unassigned. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.58, residual support = 40.2: T QB ALA 64 - HB2 PHE 72 2.74 +/- 0.38 99.996% * 99.8642% (0.84 2.58 40.19) = 100.000% kept QB ALA 47 - HB2 PHE 72 15.65 +/- 0.22 0.004% * 0.1358% (0.15 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.634, support = 4.43, residual support = 24.9: QD2 LEU 73 - HB3 PHE 72 4.21 +/- 0.10 16.952% * 93.0260% (0.72 5.52 31.32) = 77.244% kept QG2 VAL 18 - HB3 PHE 72 3.01 +/- 0.68 81.688% * 5.6829% (0.33 0.75 3.30) = 22.739% kept QG1 VAL 43 - HB3 PHE 72 6.70 +/- 0.51 0.929% * 0.2449% (0.53 0.02 0.02) = 0.011% QG1 VAL 41 - HB3 PHE 72 8.40 +/- 0.28 0.256% * 0.3233% (0.69 0.02 0.02) = 0.004% QG2 THR 46 - HB3 PHE 72 9.74 +/- 0.61 0.120% * 0.1123% (0.24 0.02 0.02) = 0.001% HG LEU 31 - HB3 PHE 72 12.34 +/- 0.58 0.030% * 0.3820% (0.82 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 12.42 +/- 0.24 0.025% * 0.2286% (0.49 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.77, residual support = 40.2: T QB ALA 64 - HB3 PHE 72 3.20 +/- 0.25 99.948% * 99.7793% (0.63 2.77 40.19) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.51 +/- 0.38 0.052% * 0.2207% (0.19 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.75, residual support = 3.3: T HA VAL 18 - HB2 PHE 72 2.38 +/- 0.32 99.283% * 81.3179% (0.47 0.75 3.30) = 99.984% kept HA VAL 70 - HB2 PHE 72 7.13 +/- 0.15 0.180% * 3.7543% (0.82 0.02 41.64) = 0.008% HA1 GLY 16 - HB2 PHE 72 6.16 +/- 0.31 0.523% * 1.0649% (0.23 0.02 0.02) = 0.007% HB2 SER 37 - HB2 PHE 72 12.43 +/- 0.63 0.007% * 2.3231% (0.51 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.96 +/- 0.45 0.003% * 2.9271% (0.64 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.16 +/- 0.50 0.002% * 2.3231% (0.51 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 16.88 +/- 0.38 0.001% * 3.7543% (0.82 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 18.37 +/- 0.42 0.001% * 0.6708% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 21.84 +/- 0.69 0.000% * 1.8644% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 1.63, residual support = 3.3: HA VAL 18 - HB3 PHE 72 2.54 +/- 0.41 99.660% * 80.0640% (0.15 1.63 3.30) = 99.984% kept HA1 GLY 16 - HB3 PHE 72 7.74 +/- 0.30 0.191% * 4.0650% (0.63 0.02 0.02) = 0.010% HA VAL 70 - HB3 PHE 72 8.16 +/- 0.09 0.132% * 3.3953% (0.53 0.02 41.64) = 0.006% HB2 SER 37 - HB3 PHE 72 13.49 +/- 0.64 0.007% * 5.4871% (0.85 0.02 0.02) = 0.000% HA GLN 116 - HB3 PHE 72 15.98 +/- 0.40 0.002% * 3.3953% (0.53 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PHE 72 14.72 +/- 0.41 0.004% * 1.7278% (0.27 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PHE 72 15.38 +/- 0.45 0.003% * 1.1078% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 20.74 +/- 0.62 0.000% * 0.7576% (0.12 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.6, residual support = 84.1: O T QD PHE 72 - HB3 PHE 72 2.35 +/- 0.07 99.559% * 99.4661% (0.87 4.60 84.07) = 99.999% kept HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.428% * 0.1338% (0.27 0.02 84.07) = 0.001% T QE PHE 45 - HB3 PHE 72 10.48 +/- 0.30 0.013% * 0.4001% (0.80 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.71, residual support = 84.1: O T QD PHE 72 - HB2 PHE 72 2.62 +/- 0.16 99.140% * 99.3388% (0.83 3.71 84.07) = 99.999% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.848% * 0.1657% (0.26 0.02 84.07) = 0.001% QE PHE 45 - HB2 PHE 72 11.80 +/- 0.27 0.013% * 0.4956% (0.77 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 4.34, residual support = 84.1: O HN PHE 72 - HB2 PHE 72 2.22 +/- 0.12 99.998% * 99.7246% (0.79 4.34 84.07) = 100.000% kept HN LEU 104 - HB2 PHE 72 13.89 +/- 0.30 0.002% * 0.2754% (0.47 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 0.0193, residual support = 3.85: HB2 GLN 30 - HA LEU 73 6.31 +/- 0.44 47.760% * 10.7462% (0.80 0.02 4.29) = 46.927% kept HG3 GLN 30 - HA LEU 73 6.69 +/- 0.67 35.271% * 13.3017% (0.99 0.02 4.29) = 42.897% kept HB2 GLN 17 - HA LEU 73 8.18 +/- 0.35 10.946% * 6.5324% (0.49 0.02 0.02) = 6.538% kept QB GLU- 15 - HA LEU 73 9.55 +/- 0.50 4.246% * 6.5324% (0.49 0.02 0.02) = 2.536% HB3 PRO 68 - HA LEU 73 13.85 +/- 0.86 0.476% * 11.6413% (0.87 0.02 0.02) = 0.506% HB3 GLU- 25 - HA LEU 73 13.87 +/- 0.54 0.463% * 4.1422% (0.31 0.02 0.02) = 0.175% HB2 PRO 93 - HA LEU 73 13.51 +/- 0.51 0.527% * 2.9879% (0.22 0.02 0.02) = 0.144% HB3 GLU- 100 - HA LEU 73 17.33 +/- 1.03 0.116% * 11.6413% (0.87 0.02 0.02) = 0.123% HB ILE 119 - HA LEU 73 18.77 +/- 0.34 0.072% * 10.7462% (0.80 0.02 0.02) = 0.070% HB VAL 108 - HA LEU 73 19.92 +/- 0.28 0.050% * 7.5980% (0.57 0.02 0.02) = 0.035% HB2 LYS+ 111 - HA LEU 73 20.97 +/- 0.47 0.037% * 7.5980% (0.57 0.02 0.02) = 0.026% HB2 ARG+ 54 - HA LEU 73 21.02 +/- 0.37 0.037% * 6.5324% (0.49 0.02 0.02) = 0.022% Distance limit 4.07 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.93, residual support = 39.8: O HN LYS+ 74 - HA LEU 73 2.47 +/- 0.06 99.977% * 98.8376% (0.69 5.93 39.84) = 100.000% kept HN THR 46 - HA LEU 73 10.10 +/- 0.18 0.022% * 0.1349% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 22.13 +/- 2.21 0.000% * 0.4684% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.87 +/- 0.20 0.000% * 0.4842% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 17.72 +/- 0.34 0.001% * 0.0749% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.697, support = 5.91, residual support = 133.8: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 24.682% * 93.3386% (0.80 6.69 159.56) = 83.404% kept HN ILE 19 - HA LEU 73 2.42 +/- 0.21 75.103% * 6.1032% (0.18 2.00 4.44) = 16.594% kept HN VAL 42 - HA LEU 73 6.52 +/- 0.17 0.214% * 0.2791% (0.80 0.02 2.54) = 0.002% HN LYS+ 106 - HA LEU 73 16.71 +/- 0.35 0.001% * 0.2791% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2890 (8.97, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 6.45, residual support = 159.6: O HN LEU 73 - HB2 LEU 73 3.14 +/- 0.17 98.080% * 98.8777% (0.38 6.45 159.56) = 99.994% kept HN VAL 42 - HB2 LEU 73 6.08 +/- 0.41 1.912% * 0.3067% (0.38 0.02 2.54) = 0.006% HN LYS+ 106 - HB2 LEU 73 15.15 +/- 0.60 0.008% * 0.8155% (1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 2.59, residual support = 9.63: HA VAL 43 - HB2 LEU 73 3.53 +/- 0.34 99.441% * 98.1263% (0.80 2.59 9.63) = 99.995% kept T HA HIS 22 - HB2 LEU 73 8.95 +/- 0.70 0.535% * 0.9462% (1.00 0.02 0.02) = 0.005% HA ASN 69 - HB2 LEU 73 14.41 +/- 0.17 0.024% * 0.9275% (0.98 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.69, residual support = 39.8: HN LYS+ 74 - HB3 LEU 73 2.85 +/- 0.11 99.989% * 97.6032% (0.25 5.69 39.84) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.27 +/- 0.27 0.010% * 0.5658% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 22.89 +/- 2.54 0.001% * 0.7792% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.78 +/- 0.29 0.001% * 1.0518% (0.76 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.792, support = 5.68, residual support = 157.7: HN LEU 73 - HG LEU 73 2.79 +/- 0.26 66.786% * 91.6339% (0.80 5.74 159.56) = 98.847% kept HN VAL 42 - HG LEU 40 4.73 +/- 1.40 9.786% * 7.0371% (0.15 2.37 1.51) = 1.112% HN VAL 42 - HG LEU 73 4.24 +/- 0.55 6.038% * 0.3191% (0.80 0.02 2.54) = 0.031% HN ILE 19 - HG12 ILE 19 3.70 +/- 0.44 13.460% * 0.0228% (0.06 0.02 129.78) = 0.005% HN ILE 19 - HG LEU 73 5.06 +/- 0.53 3.307% * 0.0698% (0.18 0.02 4.44) = 0.004% HN LEU 73 - HG12 ILE 19 6.92 +/- 0.72 0.313% * 0.1042% (0.26 0.02 4.44) = 0.001% HN LEU 73 - HG LEU 40 8.59 +/- 1.34 0.134% * 0.0595% (0.15 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 9.08 +/- 0.97 0.062% * 0.1042% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.56 +/- 0.33 0.025% * 0.0595% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 14.87 +/- 0.88 0.003% * 0.3191% (0.80 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.06 +/- 0.95 0.022% * 0.0388% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.58 +/- 1.29 0.019% * 0.0130% (0.03 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.70 +/- 0.91 0.006% * 0.0388% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.40 +/- 0.58 0.018% * 0.0088% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.11 +/- 0.96 0.013% * 0.0085% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.54 +/- 1.00 0.000% * 0.1042% (0.26 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.68 +/- 1.18 0.003% * 0.0088% (0.02 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 15.73 +/- 1.15 0.003% * 0.0088% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.36 +/- 0.68 0.001% * 0.0388% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 18.21 +/- 1.06 0.001% * 0.0019% (0.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.216, support = 0.0196, residual support = 0.0196: HN LEU 71 - HG LEU 73 6.58 +/- 0.15 18.360% * 15.0226% (0.28 0.02 0.02) = 46.560% kept HN LEU 71 - HG LEU 40 5.35 +/- 0.98 62.798% * 2.8008% (0.05 0.02 0.02) = 29.691% kept HN THR 26 - HG LEU 80 7.23 +/- 0.61 10.531% * 5.4916% (0.10 0.02 0.02) = 9.763% kept HN THR 26 - HG LEU 73 10.93 +/- 0.34 0.879% * 45.1304% (0.84 0.02 0.02) = 6.700% kept HN LEU 71 - HG12 ILE 19 8.56 +/- 1.02 6.587% * 4.9061% (0.09 0.02 0.02) = 5.456% kept HN THR 26 - HG12 ILE 19 11.23 +/- 0.54 0.711% * 14.7389% (0.27 0.02 0.02) = 1.769% HN THR 26 - HG LEU 40 19.10 +/- 1.03 0.027% * 8.4139% (0.16 0.02 0.02) = 0.038% HN LEU 71 - HG LEU 80 16.86 +/- 0.90 0.067% * 1.8280% (0.03 0.02 0.02) = 0.021% HN LEU 71 - HG LEU 115 18.80 +/- 1.18 0.037% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 27.20 +/- 1.00 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 16 structures by 0.53 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.68, residual support = 159.5: HN LEU 73 - QD2 LEU 73 2.39 +/- 0.56 88.963% * 98.6521% (0.38 7.68 159.56) = 99.968% kept HN VAL 42 - QD2 LEU 73 3.41 +/- 0.61 10.938% * 0.2569% (0.38 0.02 2.54) = 0.032% HN LYS+ 106 - HG3 LYS+ 121 8.72 +/- 0.91 0.087% * 0.2329% (0.34 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 73 12.51 +/- 1.20 0.005% * 0.6829% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.57 +/- 0.88 0.005% * 0.0876% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.50 +/- 0.89 0.002% * 0.0876% (0.13 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 6.09, residual support = 39.8: HN LYS+ 74 - QD2 LEU 73 4.19 +/- 0.10 99.784% * 96.9099% (0.25 6.09 39.84) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.77 +/- 0.68 0.139% * 0.5249% (0.41 0.02 0.02) = 0.001% HN LYS+ 112 - QD2 LEU 73 17.65 +/- 1.14 0.021% * 0.9757% (0.76 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 18.61 +/- 1.63 0.016% * 0.7228% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 16.18 +/- 0.73 0.032% * 0.3327% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.71 +/- 0.90 0.007% * 0.1086% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.76 +/- 1.01 0.002% * 0.1790% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 31.79 +/- 2.62 0.001% * 0.2465% (0.19 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.63, residual support = 175.5: O HN LYS+ 74 - HB2 LYS+ 74 2.91 +/- 0.21 99.958% * 97.5807% (0.20 5.63 175.45) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 11.12 +/- 0.43 0.040% * 0.5711% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 19.01 +/- 0.38 0.001% * 1.0617% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 24.31 +/- 2.54 0.000% * 0.7865% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 27.0: HN VAL 75 - HB3 LYS+ 74 4.18 +/- 0.23 99.464% * 23.3279% (0.41 0.02 27.26) = 98.893% kept HN ASP- 78 - HB3 LYS+ 74 10.06 +/- 0.40 0.523% * 49.2209% (0.87 0.02 0.02) = 1.098% HN LYS+ 112 - HB3 LYS+ 74 19.77 +/- 0.33 0.009% * 17.5137% (0.31 0.02 0.02) = 0.007% HN MET 11 - HB3 LYS+ 74 24.90 +/- 2.52 0.004% * 9.9375% (0.18 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 13 structures by 0.21 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.69, residual support = 27.3: HN VAL 75 - HG2 LYS+ 74 3.49 +/- 0.44 99.704% * 99.5086% (0.84 5.69 27.26) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 9.37 +/- 1.24 0.280% * 0.4102% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 16.85 +/- 0.37 0.010% * 0.0374% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 18.02 +/- 0.44 0.007% * 0.0438% (0.10 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.95 +/- 0.46 99.934% * 95.5857% (0.84 0.34 0.34) = 99.997% kept QD1 LEU 115 - HA THR 77 14.21 +/- 0.43 0.066% * 4.4143% (0.65 0.02 0.02) = 0.003% Distance limit 3.80 A violated in 5 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 36.5: O HN ASP- 78 - HB3 ASP- 78 2.30 +/- 0.36 99.981% * 99.5225% (0.95 3.95 36.47) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.01 +/- 0.32 0.019% * 0.4775% (0.90 0.02 0.14) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.8, residual support = 36.5: O HN ASP- 78 - HB2 ASP- 78 2.78 +/- 0.25 99.952% * 99.6063% (0.95 4.80 36.47) = 100.000% kept HN VAL 75 - HB2 ASP- 78 10.06 +/- 0.16 0.048% * 0.3937% (0.90 0.02 0.14) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 54.0: O T HB3 GLU- 79 - HA GLU- 79 2.80 +/- 0.10 99.910% * 98.5952% (1.00 4.26 54.03) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 10.15 +/- 2.58 0.085% * 0.2810% (0.61 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.94 +/- 0.23 0.002% * 0.3710% (0.80 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.76 +/- 0.27 0.003% * 0.1905% (0.41 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 23.01 +/- 0.39 0.000% * 0.4592% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 26.32 +/- 0.62 0.000% * 0.1031% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.55, residual support = 54.0: O QG GLU- 79 - HB3 GLU- 79 2.27 +/- 0.10 99.986% * 97.7513% (0.98 3.55 54.03) = 100.000% kept QG GLU- 79 - HB2 GLN 90 11.21 +/- 2.04 0.010% * 0.2047% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.71 +/- 1.19 0.001% * 0.4296% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 14.50 +/- 1.04 0.002% * 0.0465% (0.08 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 18.29 +/- 0.79 0.000% * 0.1252% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.20 +/- 0.42 0.000% * 0.2311% (0.41 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 24.61 +/- 0.52 0.000% * 0.3861% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 21.88 +/- 1.71 0.000% * 0.1596% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 19.53 +/- 0.57 0.000% * 0.0859% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 23.16 +/- 1.23 0.000% * 0.1183% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 27.14 +/- 0.52 0.000% * 0.3183% (0.57 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 25.86 +/- 0.58 0.000% * 0.1435% (0.26 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.971, support = 2.47, residual support = 6.13: HB2 ASP- 76 - HB3 GLU- 79 3.62 +/- 0.42 89.848% * 44.1649% (1.00 2.31 4.97) = 88.437% kept HB2 ASP- 78 - HB3 GLU- 79 5.44 +/- 0.58 9.475% * 54.7486% (0.76 3.73 14.99) = 11.561% kept HB2 ASP- 78 - HB2 GLN 90 10.33 +/- 2.30 0.371% * 0.1089% (0.28 0.02 0.02) = 0.001% HB2 ASP- 76 - HB2 GLN 90 11.11 +/- 2.29 0.224% * 0.1422% (0.37 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 12.53 +/- 0.65 0.065% * 0.0672% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.81 +/- 1.29 0.009% * 0.0957% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.27 +/- 0.61 0.001% * 0.3703% (0.97 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 19.40 +/- 1.25 0.005% * 0.0250% (0.07 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 25.17 +/- 0.65 0.001% * 0.0759% (0.20 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 23.95 +/- 1.44 0.001% * 0.0355% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.29 +/- 0.85 0.000% * 0.1376% (0.36 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 26.40 +/- 0.72 0.001% * 0.0282% (0.07 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 54.0: O T HA GLU- 79 - HB3 GLU- 79 2.80 +/- 0.10 83.512% * 96.2885% (0.80 4.26 54.03) = 99.986% kept HB THR 77 - HB2 GLN 90 5.09 +/- 2.06 12.738% * 0.0648% (0.11 0.02 0.02) = 0.010% HA SER 85 - HB2 GLN 90 5.29 +/- 0.80 3.522% * 0.0648% (0.11 0.02 0.02) = 0.003% HB THR 77 - HB3 GLU- 79 8.56 +/- 0.45 0.115% * 0.1744% (0.31 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 10.15 +/- 2.58 0.066% * 0.1681% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 11.70 +/- 0.41 0.017% * 0.1744% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.59 +/- 0.43 0.011% * 0.1409% (0.25 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.20 +/- 0.54 0.002% * 0.5539% (0.98 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.40 +/- 0.78 0.002% * 0.5345% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.11 +/- 1.15 0.004% * 0.1986% (0.35 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 12.98 +/- 0.66 0.009% * 0.0524% (0.09 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.23 +/- 0.88 0.002% * 0.2058% (0.36 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.05 +/- 0.50 0.001% * 0.2323% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.39 +/- 0.33 0.000% * 0.4902% (0.87 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 18.62 +/- 0.58 0.001% * 0.0863% (0.15 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 26.72 +/- 0.33 0.000% * 0.1821% (0.32 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.63 +/- 0.49 0.000% * 0.1571% (0.28 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 24.84 +/- 1.38 0.000% * 0.0584% (0.10 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 30.33 +/- 2.81 0.000% * 0.1258% (0.22 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 38.71 +/- 1.85 0.000% * 0.0467% (0.08 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.96, residual support = 89.7: O T HA GLN 90 - HB2 GLN 90 2.40 +/- 0.12 98.463% * 92.1894% (0.27 3.96 89.75) = 99.994% kept HA ALA 91 - HB2 GLN 90 5.07 +/- 0.44 1.470% * 0.3119% (0.18 0.02 32.39) = 0.005% T HA GLN 90 - HB3 GLU- 79 9.93 +/- 1.83 0.030% * 1.2521% (0.73 0.02 0.02) = 0.000% HA TRP 27 - HB3 GLU- 79 9.66 +/- 0.37 0.024% * 0.4794% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 12.87 +/- 1.35 0.005% * 0.8393% (0.49 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 13.89 +/- 0.80 0.003% * 0.5352% (0.31 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.04 +/- 1.41 0.002% * 0.4145% (0.24 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.30 +/- 0.58 0.001% * 1.4403% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.30 +/- 0.47 0.000% * 1.1155% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 17.04 +/- 1.35 0.001% * 0.1781% (0.10 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.08 +/- 0.63 0.000% * 0.9072% (0.53 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.81 +/- 0.81 0.000% * 0.3371% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.983, support = 2.19, residual support = 5.61: HB2 ASP- 76 - HB2 GLU- 79 2.33 +/- 0.28 95.357% * 41.2438% (1.00 2.07 4.97) = 93.584% kept HB2 ASP- 78 - HB2 GLU- 79 4.15 +/- 0.67 4.639% * 58.1233% (0.76 3.82 14.99) = 6.416% kept HB2 ASN 28 - HB2 GLU- 79 13.90 +/- 0.60 0.003% * 0.0698% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.53 +/- 1.15 0.001% * 0.0994% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.51 +/- 0.48 0.000% * 0.3848% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.76 +/- 0.63 0.000% * 0.0789% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.07, 2.31, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.19, residual support = 47.2: HN LEU 80 - HB2 GLU- 79 3.33 +/- 0.43 99.811% * 98.4633% (0.61 5.19 47.15) = 99.999% kept HN SER 85 - HB2 GLU- 79 9.92 +/- 0.35 0.162% * 0.3046% (0.49 0.02 0.02) = 0.001% HN CYS 53 - HB2 GLU- 79 14.49 +/- 0.37 0.017% * 0.2349% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.18 +/- 0.45 0.006% * 0.5428% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 18.71 +/- 0.41 0.004% * 0.4544% (0.73 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.35, residual support = 47.2: HN LEU 80 - HB3 GLU- 79 1.99 +/- 0.30 99.821% * 97.8334% (0.61 5.35 47.15) = 100.000% kept HN SER 85 - HB2 GLN 90 6.14 +/- 1.23 0.157% * 0.1090% (0.18 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 9.30 +/- 0.38 0.013% * 0.2935% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 10.85 +/- 2.06 0.005% * 0.1359% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.78 +/- 0.70 0.001% * 0.2263% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.03 +/- 0.50 0.001% * 0.5230% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 17.83 +/- 0.41 0.000% * 0.4378% (0.73 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 14.44 +/- 1.05 0.001% * 0.0841% (0.14 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 21.89 +/- 1.13 0.000% * 0.1943% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 23.31 +/- 0.84 0.000% * 0.1627% (0.27 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.59, residual support = 89.7: O HN GLN 90 - HB2 GLN 90 3.93 +/- 0.31 97.921% * 95.2414% (0.23 5.59 89.75) = 99.991% kept HE1 HIS 22 - HB3 GLU- 79 8.39 +/- 0.97 1.303% * 0.2333% (0.15 0.02 0.02) = 0.003% HN GLN 90 - HB3 GLU- 79 11.05 +/- 1.69 0.331% * 0.9173% (0.61 0.02 0.02) = 0.003% HN GLY 109 - HB2 GLN 90 10.10 +/- 1.19 0.400% * 0.5040% (0.33 0.02 0.02) = 0.002% HN GLY 109 - HB3 GLU- 79 16.81 +/- 0.49 0.017% * 1.3563% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 21.47 +/- 0.59 0.004% * 1.2110% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 19.44 +/- 0.83 0.007% * 0.4500% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 17.98 +/- 2.06 0.017% * 0.0867% (0.06 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.95, residual support = 47.2: HN LEU 80 - QG GLU- 79 2.79 +/- 0.47 99.914% * 98.3908% (0.61 4.95 47.15) = 100.000% kept HN SER 85 - QG GLU- 79 9.63 +/- 0.41 0.072% * 0.3190% (0.49 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 15.46 +/- 0.53 0.005% * 0.5684% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 14.92 +/- 0.54 0.007% * 0.2459% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.21 +/- 0.49 0.002% * 0.4759% (0.73 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.3, residual support = 47.2: O HN LEU 80 - HA GLU- 79 2.92 +/- 0.18 99.863% * 97.0921% (0.28 5.30 47.15) = 99.998% kept HN SER 85 - HA GLU- 79 8.82 +/- 0.50 0.134% * 1.0998% (0.84 0.02 0.02) = 0.002% HN GLN 32 - HA GLU- 79 18.26 +/- 0.40 0.002% * 1.3138% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 20.28 +/- 0.33 0.001% * 0.4942% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.558, support = 4.53, residual support = 81.3: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.02 74.404% * 32.0197% (0.34 4.93 81.28) = 58.751% kept O HB2 LEU 80 - QD2 LEU 80 2.60 +/- 0.35 25.511% * 65.5673% (0.87 3.97 81.28) = 41.249% kept HB3 LYS+ 74 - QD2 LEU 80 7.96 +/- 0.47 0.028% * 0.3733% (0.98 0.02 0.02) = 0.000% T HB3 LEU 73 - QD2 LEU 80 7.38 +/- 0.53 0.044% * 0.0950% (0.25 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.30 +/- 0.78 0.003% * 0.3676% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.00 +/- 0.48 0.004% * 0.1708% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 13.43 +/- 1.00 0.001% * 0.1429% (0.38 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 13.02 +/- 0.80 0.001% * 0.1176% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.73 +/- 0.40 0.001% * 0.1429% (0.38 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.73 +/- 0.40 0.001% * 0.0754% (0.20 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.74 +/- 1.42 0.000% * 0.2911% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 20.89 +/- 1.14 0.000% * 0.3676% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 19.14 +/- 0.84 0.000% * 0.1176% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 18.15 +/- 1.04 0.000% * 0.0848% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.86 +/- 0.64 0.000% * 0.0667% (0.18 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 5.23, residual support = 44.7: HA THR 23 - QD2 LEU 80 2.37 +/- 0.45 55.082% * 45.1272% (0.99 4.41 10.23) = 51.542% kept HA LEU 80 - QD2 LEU 80 2.65 +/- 0.88 42.901% * 54.4654% (0.87 6.09 81.28) = 48.452% kept HB THR 23 - QD2 LEU 80 4.22 +/- 0.36 1.971% * 0.1498% (0.73 0.02 10.23) = 0.006% HA ASP- 78 - QD2 LEU 80 8.04 +/- 0.58 0.045% * 0.1652% (0.80 0.02 0.65) = 0.000% HA ASP- 105 - QD2 LEU 80 17.64 +/- 0.86 0.001% * 0.0925% (0.45 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 3.03, residual support = 10.8: HN THR 23 - QD2 LEU 80 2.56 +/- 0.46 91.168% * 25.2165% (0.41 3.01 10.23) = 87.480% kept HE3 TRP 27 - QD2 LEU 80 5.39 +/- 0.87 5.010% * 38.5699% (0.92 2.05 5.59) = 7.354% kept HN LYS+ 81 - QD2 LEU 80 4.62 +/- 0.67 3.811% * 35.6230% (0.38 4.66 28.69) = 5.166% kept QE PHE 95 - QD2 LEU 80 12.66 +/- 0.48 0.008% * 0.1825% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 18.36 +/- 0.48 0.001% * 0.3531% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.61 +/- 0.61 0.001% * 0.0551% (0.14 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.12, residual support = 10.0: HN VAL 24 - QD2 LEU 80 2.70 +/- 0.40 99.956% * 99.5400% (0.31 3.12 10.01) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.78 +/- 0.74 0.044% * 0.4600% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.255, support = 3.11, residual support = 18.2: HN THR 23 - QD1 LEU 80 3.38 +/- 0.35 65.515% * 24.0817% (0.27 1.56 10.23) = 56.366% kept HN LYS+ 81 - QD1 LEU 80 4.73 +/- 0.74 16.624% * 72.7763% (0.24 5.17 28.69) = 43.222% kept HE3 TRP 27 - QD1 LEU 80 5.13 +/- 1.36 15.145% * 0.6929% (0.60 0.02 5.59) = 0.375% HE3 TRP 27 - QD2 LEU 98 6.11 +/- 0.69 2.497% * 0.3972% (0.34 0.02 0.02) = 0.035% QE PHE 95 - QD1 LEU 80 11.67 +/- 1.15 0.047% * 0.3365% (0.29 0.02 0.02) = 0.001% QE PHE 95 - QD2 LEU 98 10.66 +/- 0.44 0.070% * 0.1929% (0.17 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 11.32 +/- 0.46 0.051% * 0.1769% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 12.78 +/- 0.56 0.023% * 0.1615% (0.14 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.37 +/- 1.05 0.004% * 0.6511% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 17.44 +/- 0.48 0.004% * 0.3732% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 13.49 +/- 0.30 0.017% * 0.0582% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 17.85 +/- 1.24 0.003% * 0.1016% (0.09 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 4.9, residual support = 101.0: HN LYS+ 81 - QG LYS+ 81 2.30 +/- 0.24 99.957% * 98.5488% (0.87 4.90 101.02) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.81 +/- 0.42 0.020% * 0.0996% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.39 +/- 0.58 0.008% * 0.2079% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.33 +/- 0.31 0.002% * 0.2440% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 12.66 +/- 1.22 0.006% * 0.0537% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.32 +/- 0.74 0.002% * 0.1168% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 17.96 +/- 0.57 0.001% * 0.1741% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.30 +/- 1.43 0.002% * 0.0457% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.37 +/- 0.63 0.000% * 0.1926% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.38 +/- 1.37 0.000% * 0.0885% (0.19 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 17.39 +/- 0.97 0.001% * 0.0383% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 17.48 +/- 1.07 0.001% * 0.0301% (0.06 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.83 +/- 0.30 0.000% * 0.0628% (0.14 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 19.24 +/- 0.76 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.69 +/- 0.68 0.000% * 0.0833% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 0.733, residual support = 1.47: HN GLU- 79 - QG LYS+ 81 3.81 +/- 0.09 99.399% * 93.7761% (0.65 0.73 1.47) = 99.996% kept HN VAL 70 - HG2 LYS+ 33 10.84 +/- 1.28 0.239% * 0.7783% (0.20 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 11.21 +/- 0.48 0.161% * 0.9859% (0.25 0.02 0.02) = 0.002% HN THR 94 - HG2 LYS+ 106 11.70 +/- 1.32 0.176% * 0.2169% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.36 +/- 0.37 0.004% * 1.2247% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.68 +/- 1.42 0.006% * 0.5628% (0.14 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.29 +/- 0.30 0.002% * 1.6255% (0.41 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 18.56 +/- 0.74 0.008% * 0.3577% (0.09 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.31 +/- 0.65 0.004% * 0.4720% (0.12 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.15, residual support = 101.0: O HN LYS+ 81 - QB LYS+ 81 2.38 +/- 0.13 99.633% * 96.8471% (0.38 5.15 101.02) = 100.000% kept QD PHE 55 - HB3 PRO 52 6.30 +/- 0.12 0.303% * 0.0997% (0.10 0.02 0.02) = 0.000% HN THR 23 - QB LYS+ 81 10.07 +/- 0.32 0.019% * 0.4118% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.00 +/- 0.56 0.007% * 0.9246% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 9.00 +/- 0.46 0.036% * 0.0515% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 15.22 +/- 0.31 0.002% * 0.4491% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.21 +/- 0.61 0.000% * 0.8688% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 20.41 +/- 0.39 0.000% * 0.1061% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 18.35 +/- 0.47 0.001% * 0.0431% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.88 +/- 0.20 0.000% * 0.1356% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 21.33 +/- 0.61 0.000% * 0.0472% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 22.57 +/- 0.38 0.000% * 0.0155% (0.02 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.24, residual support = 101.0: O HN LYS+ 81 - HA LYS+ 81 2.80 +/- 0.03 99.972% * 99.3506% (0.87 5.24 101.02) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.41 +/- 0.58 0.023% * 0.1960% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.26 +/- 0.23 0.004% * 0.2300% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.87 +/- 0.49 0.001% * 0.1641% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.69 +/- 0.29 0.000% * 0.0592% (0.14 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.786, support = 2.28, residual support = 9.64: HA ASP- 78 - QG LYS+ 81 3.61 +/- 0.24 78.882% * 33.7814% (0.98 1.00 0.61) = 67.825% kept HA LEU 80 - QG LYS+ 81 4.60 +/- 0.24 19.681% * 64.2050% (0.38 4.98 28.69) = 32.163% kept HA THR 23 - QG LYS+ 81 7.95 +/- 0.35 0.762% * 0.5250% (0.76 0.02 0.02) = 0.010% HA PHE 45 - QG LYS+ 81 8.79 +/- 0.26 0.385% * 0.1060% (0.15 0.02 0.02) = 0.001% HB THR 23 - QG LYS+ 81 9.86 +/- 0.51 0.211% * 0.1713% (0.25 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 15.67 +/- 0.53 0.013% * 0.2514% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 15.53 +/- 0.90 0.014% * 0.0820% (0.12 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 17.86 +/- 0.95 0.006% * 0.1234% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.99 +/- 1.42 0.029% * 0.0233% (0.03 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.91 +/- 1.42 0.002% * 0.1482% (0.22 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 17.45 +/- 0.48 0.006% * 0.0507% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.76 +/- 0.36 0.001% * 0.3224% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 18.92 +/- 1.48 0.004% * 0.0567% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.65 +/- 1.43 0.002% * 0.1155% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 23.60 +/- 1.52 0.001% * 0.0377% (0.05 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.43, residual support = 33.5: O HN SER 82 - HB3 SER 82 2.50 +/- 0.41 100.000% * 97.2932% (0.41 3.43 33.49) = 100.000% kept HN GLY 16 - HB3 SER 82 25.22 +/- 0.58 0.000% * 1.3534% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.98 +/- 0.36 0.000% * 1.3534% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2927 (6.62, 3.99, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 3.79, residual support = 16.6: O HN TRP 49 - HA SER 48 3.61 +/- 0.01 33.698% * 55.2386% (0.40 3.88 14.67) = 52.859% kept HN VAL 83 - HB2 SER 82 3.52 +/- 0.37 42.165% * 34.7419% (0.24 4.10 21.15) = 41.599% kept HN CYS 50 - HA SER 48 3.83 +/- 0.14 24.090% * 8.1006% (0.36 0.63 0.02) = 5.542% kept HE22 GLN 30 - HB2 SER 82 14.11 +/- 0.92 0.010% * 0.2317% (0.32 0.02 0.02) = 0.000% HE22 GLN 30 - HA VAL 70 12.20 +/- 0.56 0.023% * 0.0804% (0.11 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 18.33 +/- 0.70 0.002% * 0.5190% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.17 +/- 0.55 0.002% * 0.4665% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 15.45 +/- 0.38 0.006% * 0.0930% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 17.12 +/- 0.90 0.003% * 0.1272% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.27 +/- 0.22 0.000% * 0.1620% (0.23 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.73 +/- 0.42 0.001% * 0.0588% (0.08 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 27.00 +/- 0.22 0.000% * 0.1802% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.03, residual support = 33.5: O HN SER 82 - HB2 SER 82 2.69 +/- 0.56 99.119% * 95.3003% (0.39 4.03 33.49) = 99.996% kept HN GLY 16 - HA VAL 70 6.96 +/- 0.63 0.872% * 0.3915% (0.32 0.02 0.02) = 0.004% HN SER 82 - HA SER 48 14.87 +/- 0.35 0.006% * 0.2596% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 19.54 +/- 0.27 0.001% * 0.3915% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 22.95 +/- 0.57 0.000% * 0.6190% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 26.11 +/- 0.77 0.000% * 1.1274% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 24.37 +/- 0.20 0.000% * 0.6190% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 29.44 +/- 0.54 0.000% * 1.1274% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 24.20 +/- 0.40 0.000% * 0.1642% (0.14 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.22, residual support = 42.2: HN ALA 84 - HB VAL 83 2.66 +/- 0.06 99.996% * 98.7868% (0.44 5.22 42.25) = 100.000% kept HE21 GLN 32 - HB VAL 83 16.14 +/- 1.71 0.003% * 0.6980% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.17 +/- 0.46 0.001% * 0.3788% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 20.31 +/- 0.47 0.001% * 0.1363% (0.16 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.8, residual support = 87.8: O HN VAL 83 - HB VAL 83 2.20 +/- 0.07 99.999% * 99.2726% (0.65 4.80 87.78) = 100.000% kept HN CYS 50 - HB VAL 83 16.61 +/- 0.38 0.001% * 0.5691% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 16.45 +/- 0.44 0.001% * 0.1582% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 8.02 +/- 0.21 83.350% * 31.7530% (0.96 0.02 0.02) = 88.151% kept HD21 ASN 28 - HA ALA 84 12.71 +/- 0.88 6.146% * 30.7120% (0.93 0.02 0.02) = 6.286% kept QE PHE 60 - HA ALA 84 11.65 +/- 0.46 9.207% * 16.7431% (0.51 0.02 0.02) = 5.134% kept HN ILE 56 - HA ALA 84 17.27 +/- 0.45 0.859% * 8.8482% (0.27 0.02 0.02) = 0.253% HN LEU 63 - HA ALA 84 19.27 +/- 0.34 0.439% * 11.9438% (0.36 0.02 0.02) = 0.174% Distance limit 3.82 A violated in 20 structures by 3.97 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.277, residual support = 0.277: QE PHE 45 - HA ALA 84 2.45 +/- 0.40 99.996% * 89.3651% (0.81 0.28 0.28) = 100.000% kept QD PHE 72 - HA ALA 84 14.31 +/- 0.43 0.003% * 7.4579% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 18.00 +/- 0.55 0.001% * 3.1770% (0.40 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.913, support = 1.15, residual support = 11.2: HB ILE 89 - HA ALA 84 2.82 +/- 0.19 99.990% * 98.1747% (0.91 1.15 11.20) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.78 +/- 0.31 0.008% * 0.8066% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 17.71 +/- 0.51 0.002% * 1.0186% (0.55 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2934 (0.10, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.696, support = 3.45, residual support = 37.8: QG2 VAL 83 - HA ALA 84 3.17 +/- 0.17 86.102% * 48.6241% (0.66 3.56 42.25) = 85.602% kept QD1 ILE 89 - HA ALA 84 4.35 +/- 0.15 13.732% * 51.2766% (0.89 2.79 11.20) = 14.398% kept QD2 LEU 31 - HA ALA 84 9.03 +/- 0.36 0.166% * 0.0992% (0.24 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2935 (-0.06, 3.68, 55.33 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.52, residual support = 11.2: HG13 ILE 89 - HA ALA 84 2.84 +/- 0.19 100.000% *100.0000% (0.55 2.52 11.20) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 3.42, residual support = 31.5: QG2 VAL 83 - QB ALA 84 3.83 +/- 0.20 68.721% * 45.6470% (0.66 3.56 42.25) = 65.236% kept QD1 ILE 89 - QB ALA 84 4.39 +/- 0.18 30.807% * 54.2599% (0.89 3.15 11.20) = 34.763% kept T QD2 LEU 31 - QB ALA 84 8.79 +/- 0.32 0.472% * 0.0931% (0.24 0.02 0.02) = 0.001% Distance limit 4.19 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 = 0.546, support = 3.58, residual support = 11.2: HG13 ILE 89 - QB ALA 84 3.63 +/- 0.14 100.000% *100.0000% (0.55 3.58 11.20) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.277: QD PHE 45 - QB ALA 84 2.85 +/- 0.32 99.997% * 73.1356% (0.87 0.02 0.28) = 100.000% kept HD2 HIS 122 - QB ALA 84 18.28 +/- 0.25 0.002% * 14.2817% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 20.82 +/- 0.78 0.001% * 12.5826% (0.15 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 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.811, support = 0.0199, residual support = 0.0199: HE22 GLN 30 - QB ALA 84 10.38 +/- 0.73 54.801% * 46.0056% (0.93 0.02 0.02) = 65.908% kept HN TRP 49 - QB ALA 84 10.75 +/- 0.32 44.476% * 28.9138% (0.59 0.02 0.02) = 33.618% kept HD22 ASN 69 - QB ALA 84 21.39 +/- 0.78 0.723% * 25.0806% (0.51 0.02 0.02) = 0.474% Distance limit 4.58 A violated in 20 structures by 4.78 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 16.0: O HN SER 85 - QB SER 85 2.13 +/- 0.10 99.988% * 98.6336% (0.99 3.15 16.05) = 100.000% kept HN THR 94 - QB SER 85 12.15 +/- 0.39 0.003% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 13.15 +/- 0.54 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.45 +/- 0.66 0.000% * 0.5478% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.60 +/- 0.28 0.004% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.55 +/- 0.30 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 18.58 +/- 0.50 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.14 +/- 0.66 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 21.89 +/- 0.46 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 25.00 +/- 0.40 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 22.89 +/- 0.60 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.91 +/- 0.29 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.3: HN ASP- 86 - QB SER 85 2.89 +/- 0.06 99.935% * 97.6190% (0.87 3.33 13.32) = 100.000% kept HN GLU- 29 - QB SER 85 15.05 +/- 0.45 0.005% * 0.6621% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.69 +/- 0.51 0.004% * 0.5408% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 15.29 +/- 0.52 0.005% * 0.1429% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.59 +/- 0.39 0.042% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.18 +/- 0.67 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.13 +/- 0.64 0.001% * 0.1319% (0.20 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.00 +/- 0.49 0.002% * 0.0223% (0.03 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.52 +/- 0.26 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 21.65 +/- 0.47 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 22.77 +/- 2.03 0.000% * 0.0914% (0.14 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.59 +/- 0.37 0.000% * 0.0835% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 27.55 +/- 1.15 0.000% * 0.1504% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.40 +/- 0.34 0.000% * 0.1022% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 19.63 +/- 0.40 0.001% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 25.18 +/- 1.27 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.06 +/- 0.59 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 27.19 +/- 0.71 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.01, residual support = 16.1: O HN SER 117 - QB SER 117 2.17 +/- 0.05 100.000% * 91.2210% (0.12 3.01 16.12) = 100.000% kept HN SER 117 - QB SER 85 23.00 +/- 0.50 0.000% * 3.9326% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.16 +/- 0.47 0.000% * 2.7805% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 23.19 +/- 0.25 0.000% * 0.9589% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.26 +/- 0.53 0.000% * 0.6780% (0.14 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 21.09 +/- 0.65 0.000% * 0.4290% (0.09 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.0: O HN SER 85 - HA SER 85 2.76 +/- 0.03 99.979% * 99.1534% (0.99 2.99 16.05) = 100.000% kept HN THR 94 - HA SER 85 11.53 +/- 0.47 0.020% * 0.1490% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 18.75 +/- 0.56 0.001% * 0.5804% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 20.61 +/- 0.42 0.001% * 0.1172% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 41.0: O HN ASP- 86 - HB3 ASP- 86 2.87 +/- 0.53 99.964% * 98.1296% (0.95 3.56 40.96) = 100.000% kept HN GLN 30 - HB3 ASP- 86 14.32 +/- 0.68 0.011% * 0.5715% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 13.71 +/- 0.55 0.014% * 0.3301% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 15.15 +/- 0.97 0.010% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 23.51 +/- 2.95 0.001% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 28.35 +/- 1.61 0.000% * 0.4005% (0.69 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.87, residual support = 41.0: O HN ASP- 86 - HB2 ASP- 86 2.43 +/- 0.15 99.989% * 97.0474% (0.49 4.87 40.96) = 100.000% kept HN LYS+ 99 - HB2 ASP- 86 14.43 +/- 0.57 0.003% * 0.7553% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HB2 ASP- 86 13.40 +/- 0.49 0.004% * 0.4632% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.95 +/- 0.39 0.005% * 0.1262% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 22.38 +/- 2.74 0.000% * 0.7896% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 27.20 +/- 1.50 0.000% * 0.8182% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 3.6, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.38 +/- 0.11 97.727% * 94.6421% (0.38 3.60 22.29) = 99.978% kept HE3 TRP 87 - HB2 ASP- 86 6.49 +/- 0.36 2.135% * 0.8495% (0.61 0.02 22.29) = 0.020% HN TRP 27 - HB2 ASP- 86 11.38 +/- 0.41 0.068% * 1.3516% (0.97 0.02 0.02) = 0.001% HN ALA 91 - HB2 ASP- 86 11.57 +/- 0.58 0.065% * 1.3249% (0.95 0.02 0.02) = 0.001% HN THR 39 - HB2 ASP- 86 19.08 +/- 0.50 0.003% * 0.5758% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASP- 86 21.85 +/- 0.48 0.001% * 1.2561% (0.90 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.8: T HA VAL 83 - HB2 ASP- 86 2.50 +/- 0.24 99.630% * 86.2245% (0.22 2.25 10.83) = 99.994% kept HB3 SER 82 - HB2 ASP- 86 6.49 +/- 0.59 0.365% * 1.4153% (0.41 0.02 0.02) = 0.006% HA GLN 30 - HB2 ASP- 86 15.58 +/- 0.56 0.002% * 3.3223% (0.97 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 16.32 +/- 0.83 0.002% * 0.6813% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.80 +/- 0.42 0.000% * 3.1779% (0.92 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 21.96 +/- 0.65 0.000% * 3.0874% (0.90 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.29 +/- 0.64 0.001% * 0.5312% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 24.00 +/- 0.43 0.000% * 0.9572% (0.28 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 26.40 +/- 2.04 0.000% * 0.6029% (0.18 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.0: O HN ASP- 86 - HA ASP- 86 2.82 +/- 0.01 99.991% * 96.4712% (0.49 4.05 40.96) = 100.000% kept HN LYS+ 99 - HA ASP- 86 15.89 +/- 0.41 0.003% * 0.9027% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 16.40 +/- 0.50 0.003% * 0.5536% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 15.92 +/- 0.43 0.003% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 23.83 +/- 2.71 0.000% * 0.9437% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 30.06 +/- 1.46 0.000% * 0.9779% (1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 65.6: HE3 TRP 87 - HA TRP 87 2.80 +/- 0.14 99.940% * 98.4747% (0.99 3.31 65.65) = 100.000% kept HN ALA 91 - HA TRP 87 9.93 +/- 0.62 0.051% * 0.5210% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HA TRP 87 13.84 +/- 0.33 0.007% * 0.3160% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HA TRP 87 19.83 +/- 0.41 0.001% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 22.20 +/- 0.53 0.000% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 65.6: O HE3 TRP 87 - HB2 TRP 87 2.65 +/- 0.04 99.905% * 98.3316% (0.99 3.02 65.65) = 99.999% kept HN ALA 91 - HB2 TRP 87 8.72 +/- 0.49 0.086% * 0.5699% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 13.01 +/- 0.31 0.007% * 0.3457% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HB2 TRP 87 17.34 +/- 0.40 0.001% * 0.6065% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 20.20 +/- 0.49 0.001% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 0.0197, residual support = 64.6: O HE3 TRP 87 - HB3 TRP 87 4.12 +/- 0.02 98.101% * 28.0743% (0.99 0.02 65.65) = 98.390% kept HN ALA 91 - HB3 TRP 87 8.23 +/- 0.59 1.725% * 24.5699% (0.87 0.02 0.02) = 1.514% HN TRP 27 - HB3 TRP 87 12.13 +/- 0.31 0.152% * 14.9024% (0.53 0.02 6.25) = 0.081% HN ALA 61 - HB3 TRP 87 17.85 +/- 0.44 0.015% * 26.1473% (0.92 0.02 0.02) = 0.014% HN GLN 17 - HB3 TRP 87 20.53 +/- 0.46 0.006% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 20 structures by 0.57 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.15, residual support = 13.4: QD1 ILE 89 - HB2 TRP 87 2.57 +/- 0.22 97.309% * 98.2430% (0.90 2.15 13.45) = 99.972% kept QG2 VAL 83 - HB2 TRP 87 4.83 +/- 0.11 2.600% * 1.0179% (1.00 0.02 17.91) = 0.028% QD2 LEU 31 - HB2 TRP 87 8.43 +/- 0.29 0.091% * 0.7391% (0.73 0.02 2.24) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.428, support = 3.34, residual support = 13.9: T QD1 ILE 89 - HB3 TRP 87 3.31 +/- 0.26 66.985% * 81.8284% (0.45 3.52 13.45) = 90.842% kept QG2 VAL 83 - HB3 TRP 87 3.80 +/- 0.15 31.185% * 17.7016% (0.22 1.53 17.91) = 9.149% kept QG2 VAL 75 - HB3 TRP 87 6.06 +/- 0.19 1.787% * 0.2883% (0.28 0.02 0.02) = 0.009% QG2 VAL 42 - HB3 TRP 87 11.31 +/- 0.34 0.042% * 0.1816% (0.18 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 13.5: HG12 ILE 89 - HB3 TRP 87 2.47 +/- 0.60 99.885% * 54.8868% (0.22 0.75 13.45) = 99.990% kept QB ALA 91 - HB3 TRP 87 8.92 +/- 0.72 0.064% * 5.7027% (0.87 0.02 0.02) = 0.007% HG2 LYS+ 74 - HB3 TRP 87 12.72 +/- 0.61 0.009% * 5.8960% (0.90 0.02 0.02) = 0.001% QG2 ILE 56 - HB3 TRP 87 11.85 +/- 0.34 0.015% * 2.7027% (0.41 0.02 0.02) = 0.001% QB ALA 34 - HB3 TRP 87 12.20 +/- 0.29 0.015% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 15.85 +/- 0.54 0.003% * 5.7027% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 16.98 +/- 1.13 0.002% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 17.06 +/- 0.42 0.002% * 6.0688% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 17.88 +/- 0.53 0.002% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.29 +/- 0.60 0.003% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 21.41 +/- 0.95 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 11.3: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.26) = 100.000% kept HN LEU 31 - HA ALA 88 17.87 +/- 0.44 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 20.47 +/- 0.48 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 20.75 +/- 0.49 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 23.33 +/- 0.38 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.88, residual support = 11.3: O HN ALA 88 - QB ALA 88 2.89 +/- 0.06 99.989% * 92.2143% (0.38 1.88 11.26) = 100.000% kept HN LEU 31 - QB ALA 88 14.94 +/- 0.34 0.005% * 2.2633% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 16.88 +/- 0.30 0.003% * 2.2633% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 18.77 +/- 0.24 0.001% * 2.0893% (0.80 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 17.39 +/- 0.31 0.002% * 1.1698% (0.45 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2957 (0.10, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 215.0: QD1 ILE 89 - HA ILE 89 2.77 +/- 0.42 99.660% * 99.6619% (0.92 5.98 214.97) = 99.999% kept QG2 VAL 83 - HA ILE 89 7.66 +/- 0.15 0.322% * 0.2481% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HA ILE 89 12.32 +/- 0.29 0.018% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.35, residual support = 39.9: O HN GLN 90 - HA ILE 89 2.71 +/- 0.36 98.769% * 99.4871% (0.99 6.35 39.94) = 99.999% kept HN GLY 109 - HA ILE 89 5.97 +/- 0.43 1.200% * 0.0879% (0.28 0.02 0.02) = 0.001% HN SER 82 - HA ILE 89 11.10 +/- 0.33 0.026% * 0.1417% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 14.74 +/- 0.53 0.005% * 0.2834% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.99, residual support = 215.0: O HN ILE 89 - HA ILE 89 2.90 +/- 0.02 99.992% * 98.8743% (0.76 5.99 214.97) = 100.000% kept HN CYS 21 - HA ILE 89 15.01 +/- 0.31 0.005% * 0.3873% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 18.27 +/- 0.53 0.002% * 0.4085% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 23.73 +/- 0.36 0.000% * 0.2445% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.04 +/- 0.36 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.49, residual support = 7.83: HN ALA 91 - HA ILE 89 3.59 +/- 0.46 97.250% * 97.3090% (0.95 2.49 7.83) = 99.988% kept HE3 TRP 87 - HA ILE 89 7.56 +/- 0.22 1.487% * 0.5015% (0.61 0.02 13.45) = 0.008% HD1 TRP 87 - HA ILE 89 7.64 +/- 0.17 1.237% * 0.3103% (0.38 0.02 13.45) = 0.004% HN TRP 27 - HA ILE 89 16.21 +/- 0.34 0.014% * 0.7979% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 17.35 +/- 0.48 0.009% * 0.7415% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 22.29 +/- 0.35 0.002% * 0.3399% (0.41 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.9: O T QD1 ILE 89 - HB ILE 89 3.05 +/- 0.16 86.381% * 99.4557% (0.74 5.31 214.97) = 99.982% kept QG2 VAL 83 - HB ILE 89 5.46 +/- 0.28 2.707% * 0.2785% (0.55 0.02 0.02) = 0.009% T QD1 ILE 89 - HB VAL 43 4.75 +/- 0.54 7.523% * 0.0817% (0.16 0.02 0.02) = 0.007% QG2 VAL 83 - HB VAL 43 6.09 +/- 0.27 1.500% * 0.0608% (0.12 0.02 0.02) = 0.001% T QD2 LEU 31 - HB VAL 43 5.99 +/- 0.52 1.837% * 0.0221% (0.04 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 10.55 +/- 0.47 0.052% * 0.1011% (0.20 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 215.0: O T HG13 ILE 89 - HB ILE 89 2.28 +/- 0.04 99.641% * 99.9123% (0.78 4.97 214.97) = 100.000% kept T HG13 ILE 89 - HB VAL 43 6.09 +/- 0.73 0.359% * 0.0877% (0.17 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.56, residual support = 215.0: O HN ILE 89 - HB ILE 89 2.71 +/- 0.07 99.820% * 98.4520% (0.61 5.56 214.97) = 100.000% kept HN CYS 21 - HB VAL 43 9.22 +/- 0.49 0.071% * 0.0907% (0.16 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 8.96 +/- 0.55 0.082% * 0.0773% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 12.45 +/- 0.45 0.011% * 0.4153% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 19.18 +/- 0.27 0.001% * 0.4380% (0.76 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 15.28 +/- 0.28 0.003% * 0.0957% (0.17 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.47 +/- 0.60 0.003% * 0.0573% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 13.20 +/- 0.66 0.008% * 0.0200% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 22.01 +/- 0.43 0.000% * 0.2622% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 18.85 +/- 0.58 0.001% * 0.0916% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 7.85 +/- 0.29 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.84 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 0.0197, residual support = 13.3: HD1 TRP 87 - QG2 ILE 89 6.12 +/- 0.25 97.514% * 23.9067% (0.95 0.02 13.45) = 98.645% kept HN TRP 27 - QG2 ILE 89 12.14 +/- 0.35 1.663% * 8.6206% (0.34 0.02 0.02) = 0.606% HN LYS+ 102 - QG2 ILE 89 14.77 +/- 0.55 0.513% * 20.2366% (0.80 0.02 0.02) = 0.439% HN THR 39 - QG2 ILE 89 17.50 +/- 0.30 0.182% * 23.3294% (0.92 0.02 0.02) = 0.180% HN GLU- 36 - QG2 ILE 89 18.57 +/- 0.32 0.128% * 23.9067% (0.95 0.02 0.02) = 0.129% Distance limit 3.90 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 39.9: HN GLN 90 - QG2 ILE 89 1.97 +/- 0.45 99.962% * 99.1840% (0.61 7.20 39.94) = 100.000% kept HN SER 82 - QG2 ILE 89 9.05 +/- 0.17 0.031% * 0.4192% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 12.52 +/- 0.33 0.004% * 0.1867% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 14.40 +/- 0.31 0.002% * 0.0701% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 17.75 +/- 0.52 0.000% * 0.1401% (0.31 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.965, support = 0.75, residual support = 11.8: T HB2 PHE 45 - QG2 ILE 89 2.38 +/- 0.32 99.949% * 95.9593% (0.97 0.75 11.81) = 99.999% kept QE LYS+ 111 - QG2 ILE 89 10.43 +/- 0.56 0.025% * 2.6456% (1.00 0.02 0.02) = 0.001% HB2 CYS 21 - QG2 ILE 89 9.85 +/- 0.40 0.026% * 1.3950% (0.53 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.154, support = 5.15, residual support = 39.9: QG GLN 90 - QG2 ILE 89 3.79 +/- 0.04 93.888% * 89.1748% (0.15 5.15 39.94) = 99.913% kept HG2 MET 92 - QG2 ILE 89 7.01 +/- 0.57 2.828% * 1.6295% (0.73 0.02 0.02) = 0.055% HB2 ASP- 44 - QG2 ILE 89 7.69 +/- 0.36 1.394% * 0.6239% (0.28 0.02 0.02) = 0.010% HB2 GLU- 79 - QG2 ILE 89 8.87 +/- 0.30 0.585% * 1.2705% (0.57 0.02 0.02) = 0.009% QG GLU- 114 - QG2 ILE 89 9.25 +/- 0.37 0.455% * 1.4517% (0.65 0.02 0.02) = 0.008% HG2 PRO 52 - QG2 ILE 89 8.54 +/- 0.21 0.721% * 0.4996% (0.22 0.02 0.02) = 0.004% HB3 PHE 72 - QG2 ILE 89 11.77 +/- 0.35 0.106% * 0.4441% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 16.78 +/- 0.92 0.013% * 0.8422% (0.38 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.35 +/- 0.37 0.003% * 1.6295% (0.73 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 18.45 +/- 0.92 0.007% * 0.5596% (0.25 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 25.18 +/- 1.61 0.001% * 1.8744% (0.84 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 11.8: T HB3 PHE 45 - QG2 ILE 89 2.42 +/- 0.39 99.495% * 82.4453% (0.49 0.75 11.81) = 99.990% kept HG3 MET 96 - QG2 ILE 89 7.09 +/- 0.40 0.213% * 1.5407% (0.34 0.02 6.00) = 0.004% HB3 ASP- 86 - QG2 ILE 89 8.89 +/- 0.18 0.060% * 4.5168% (1.00 0.02 0.02) = 0.003% HB VAL 107 - QG2 ILE 89 7.19 +/- 0.48 0.217% * 0.6969% (0.15 0.02 0.02) = 0.002% QE LYS+ 112 - QG2 ILE 89 11.66 +/- 0.50 0.011% * 2.1985% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 15.33 +/- 0.40 0.002% * 3.4518% (0.76 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.47 +/- 0.41 0.001% * 4.3590% (0.97 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 20.50 +/- 0.79 0.000% * 0.7910% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.471, support = 2.01, residual support = 10.8: QB ALA 84 - QG2 ILE 89 3.24 +/- 0.14 90.032% * 39.6727% (0.49 1.83 11.20) = 91.271% kept QB ALA 88 - QG2 ILE 89 5.07 +/- 0.18 6.374% * 53.2485% (0.31 3.88 7.11) = 8.673% kept HB3 LEU 80 - QG2 ILE 89 7.28 +/- 1.15 0.923% * 0.8822% (0.99 0.02 0.02) = 0.021% HB3 PRO 93 - QG2 ILE 89 6.36 +/- 0.27 1.697% * 0.3991% (0.45 0.02 0.02) = 0.017% HB3 ASP- 44 - QG2 ILE 89 7.47 +/- 0.40 0.646% * 0.7721% (0.87 0.02 0.02) = 0.013% HG2 LYS+ 111 - QG2 ILE 89 9.80 +/- 0.60 0.134% * 0.8590% (0.97 0.02 0.02) = 0.003% HG LEU 98 - QG2 ILE 89 9.69 +/- 0.81 0.140% * 0.5399% (0.61 0.02 0.02) = 0.002% HB2 LEU 63 - QG2 ILE 89 12.54 +/- 0.33 0.028% * 0.8420% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.42 +/- 0.38 0.018% * 0.8822% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 16.52 +/- 0.34 0.005% * 0.6802% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 19.69 +/- 0.49 0.002% * 0.6463% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 20.05 +/- 0.39 0.002% * 0.5758% (0.65 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.98, support = 5.69, residual support = 215.0: O T HG13 ILE 89 - QG2 ILE 89 2.77 +/- 0.21 100.000% *100.0000% (0.98 5.69 214.97) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 215.0: T QD1 ILE 89 - QG2 ILE 89 1.77 +/- 0.05 99.915% * 99.6797% (0.92 6.31 214.97) = 100.000% kept T QG2 VAL 83 - QG2 ILE 89 5.83 +/- 0.17 0.080% * 0.2350% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 ILE 89 9.31 +/- 0.32 0.005% * 0.0853% (0.25 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.57, residual support = 215.0: O T QD1 ILE 89 - HG12 ILE 89 2.14 +/- 0.02 99.673% * 99.3465% (0.92 5.57 214.97) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 5.73 +/- 0.41 0.293% * 0.2656% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HG3 LYS+ 99 8.92 +/- 0.90 0.023% * 0.0391% (0.10 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 10.17 +/- 0.36 0.009% * 0.0964% (0.25 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 14.07 +/- 0.38 0.001% * 0.1447% (0.37 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 14.06 +/- 0.59 0.001% * 0.1077% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.15, residual support = 215.0: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.8426% (0.98 5.15 214.97) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 17.44 +/- 0.57 0.000% * 0.1574% (0.40 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 215.0: O T QD1 ILE 89 - HG13 ILE 89 2.14 +/- 0.02 99.142% * 99.2755% (0.90 5.27 214.97) = 99.996% kept QG2 VAL 83 - HG13 ILE 89 4.75 +/- 0.17 0.841% * 0.4197% (1.00 0.02 0.02) = 0.004% QD2 LEU 31 - HG13 ILE 89 9.13 +/- 0.36 0.017% * 0.3048% (0.73 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2976 (0.64, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.69, residual support = 215.0: O T QG2 ILE 89 - HG13 ILE 89 2.77 +/- 0.21 99.676% * 99.9064% (0.84 5.69 214.97) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 7.28 +/- 0.16 0.324% * 0.0936% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2977 (1.75, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 4.97, residual support = 215.0: O T HB ILE 89 - HG13 ILE 89 2.28 +/- 0.04 99.624% * 98.8347% (0.49 4.97 214.97) = 99.998% kept T HB VAL 43 - HG13 ILE 89 6.09 +/- 0.73 0.359% * 0.3973% (0.49 0.02 0.02) = 0.001% QD LYS+ 81 - HG13 ILE 89 10.04 +/- 0.70 0.015% * 0.3356% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 15.87 +/- 0.48 0.001% * 0.3064% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 16.11 +/- 0.52 0.001% * 0.1260% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.51, residual support = 215.0: HN ILE 89 - HG13 ILE 89 2.96 +/- 0.39 99.964% * 98.7781% (0.76 5.51 214.97) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.21 +/- 0.48 0.029% * 0.4204% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 18.15 +/- 0.30 0.002% * 0.4434% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 20.10 +/- 0.36 0.001% * 0.2654% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 17.24 +/- 0.44 0.003% * 0.0928% (0.20 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.75, residual support = 215.0: HN ILE 89 - HG12 ILE 89 1.94 +/- 0.09 99.976% * 98.2227% (0.76 5.75 214.97) = 100.000% kept HN SER 37 - HG3 LYS+ 99 8.44 +/- 0.74 0.019% * 0.1027% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.86 +/- 0.42 0.001% * 0.4011% (0.90 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 11.66 +/- 0.93 0.003% * 0.0359% (0.08 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 18.27 +/- 0.41 0.000% * 0.4231% (0.95 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 17.27 +/- 0.58 0.000% * 0.1716% (0.38 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 18.60 +/- 1.16 0.000% * 0.1627% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 21.12 +/- 0.38 0.000% * 0.2532% (0.57 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 19.59 +/- 0.44 0.000% * 0.1386% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 18.46 +/- 0.43 0.000% * 0.0885% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.98, support = 5.27, residual support = 215.0: O T HG13 ILE 89 - QD1 ILE 89 2.14 +/- 0.02 100.000% *100.0000% (0.98 5.27 214.97) = 100.000% kept Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.31, residual support = 215.0: T QG2 ILE 89 - QD1 ILE 89 1.77 +/- 0.05 99.983% * 99.9156% (0.84 6.31 214.97) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 7.57 +/- 0.15 0.017% * 0.0844% (0.22 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 9.19 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.57, residual support = 215.0: O T HG12 ILE 89 - QD1 ILE 89 2.14 +/- 0.02 99.972% * 98.8122% (1.00 5.57 214.97) = 100.000% kept HG3 LYS+ 111 - QD1 ILE 89 10.34 +/- 0.50 0.008% * 0.3487% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 89 9.50 +/- 0.27 0.013% * 0.1732% (0.49 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 14.22 +/- 0.84 0.001% * 0.1872% (0.53 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 14.07 +/- 0.38 0.001% * 0.1595% (0.45 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.68 +/- 0.70 0.002% * 0.1214% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 14.76 +/- 0.48 0.001% * 0.0989% (0.28 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 14.78 +/- 0.51 0.001% * 0.0989% (0.28 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.31, residual support = 214.9: O T HB ILE 89 - QD1 ILE 89 3.05 +/- 0.16 91.868% * 98.9083% (0.49 5.31 214.97) = 99.967% kept T HB VAL 43 - QD1 ILE 89 4.75 +/- 0.54 7.993% * 0.3723% (0.49 0.02 0.02) = 0.033% QD LYS+ 81 - QD1 ILE 89 9.61 +/- 0.63 0.103% * 0.3144% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 12.61 +/- 0.30 0.019% * 0.2870% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 12.83 +/- 0.38 0.017% * 0.1180% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 9.19 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 6.0: T HB3 MET 96 - QD1 ILE 89 2.86 +/- 0.10 99.966% * 93.0193% (0.53 1.50 6.00) = 99.999% kept HB VAL 18 - QD1 ILE 89 12.75 +/- 0.62 0.014% * 1.4298% (0.61 0.02 0.02) = 0.000% HB2 LEU 40 - QD1 ILE 89 13.57 +/- 0.28 0.009% * 2.1141% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 ILE 89 15.05 +/- 0.38 0.005% * 2.0448% (0.87 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 89 14.42 +/- 0.28 0.006% * 0.8041% (0.34 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 ILE 89 20.40 +/- 1.10 0.001% * 0.5878% (0.25 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.52, residual support = 13.5: T HB3 TRP 87 - QD1 ILE 89 3.31 +/- 0.26 87.163% * 99.0802% (0.76 3.52 13.45) = 99.985% kept HG3 MET 96 - QD1 ILE 89 4.71 +/- 0.36 12.824% * 0.0997% (0.14 0.02 6.00) = 0.015% HG3 GLN 116 - QD1 ILE 89 15.14 +/- 0.35 0.010% * 0.6153% (0.84 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 18.88 +/- 0.62 0.003% * 0.2048% (0.28 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 10.80 +/- 0.19 52.191% * 62.4025% (0.57 0.02 0.02) = 64.437% kept HB THR 118 - QD1 ILE 89 10.96 +/- 0.26 47.809% * 37.5975% (0.34 0.02 0.02) = 35.563% kept Distance limit 3.19 A violated in 20 structures by 6.50 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.89, residual support = 11.8: QD PHE 45 - QD1 ILE 89 2.57 +/- 0.19 99.993% * 94.8211% (0.45 1.89 11.81) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 13.64 +/- 0.26 0.005% * 2.2197% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 16.66 +/- 0.70 0.001% * 2.1952% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 19.37 +/- 0.99 0.001% * 0.7639% (0.34 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.702, support = 2.08, residual support = 13.5: HN TRP 87 - QD1 ILE 89 4.93 +/- 0.30 26.125% * 80.7915% (0.97 2.29 13.45) = 61.645% kept HE3 TRP 87 - QD1 ILE 89 4.11 +/- 0.07 73.844% * 17.7841% (0.28 1.75 13.45) = 38.355% kept HN GLN 17 - QD1 ILE 89 16.30 +/- 0.35 0.019% * 0.7320% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 17.93 +/- 1.03 0.011% * 0.6924% (0.95 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.89, residual support = 215.0: HN ILE 89 - QD1 ILE 89 3.51 +/- 0.12 99.821% * 98.8543% (0.76 5.89 214.97) = 99.999% kept HN CYS 21 - QD1 ILE 89 10.85 +/- 0.25 0.121% * 0.3942% (0.90 0.02 0.02) = 0.000% HN ILE 119 - QD1 ILE 89 13.35 +/- 0.23 0.034% * 0.4157% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 17.05 +/- 0.23 0.008% * 0.2488% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 15.09 +/- 0.30 0.016% * 0.0870% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.68, residual support = 89.7: HN GLN 90 - QG GLN 90 2.52 +/- 0.32 99.805% * 99.2289% (0.69 5.68 89.75) = 99.999% kept HN GLY 109 - QG GLN 90 7.90 +/- 1.76 0.193% * 0.3492% (0.69 0.02 0.02) = 0.001% HN ILE 103 - QG GLN 90 15.67 +/- 0.73 0.002% * 0.4218% (0.83 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.59, residual support = 89.7: O HN GLN 90 - HB3 GLN 90 3.71 +/- 0.11 98.887% * 99.4174% (0.83 5.59 89.75) = 99.999% kept HN SER 82 - HB3 GLN 90 9.79 +/- 1.79 0.438% * 0.1609% (0.37 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLN 90 9.26 +/- 1.20 0.670% * 0.0998% (0.23 0.02 0.02) = 0.001% HN ILE 103 - HB3 GLN 90 19.10 +/- 0.75 0.006% * 0.3219% (0.75 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.85, residual support = 54.0: O HN GLU- 79 - HB3 GLU- 79 3.29 +/- 0.23 95.488% * 91.8747% (0.16 3.85 54.03) = 99.914% kept HN SER 85 - HB2 GLN 90 6.14 +/- 1.23 3.709% * 1.8123% (0.61 0.02 0.02) = 0.077% HN GLU- 79 - HB2 GLN 90 9.08 +/- 2.20 0.435% * 0.6594% (0.22 0.02 0.02) = 0.003% HN SER 85 - HB3 GLU- 79 9.30 +/- 0.38 0.199% * 1.3116% (0.44 0.02 0.02) = 0.003% HN THR 94 - HB2 GLN 90 10.13 +/- 0.64 0.131% * 1.6290% (0.55 0.02 0.02) = 0.002% HN THR 94 - HB3 GLU- 79 12.74 +/- 0.51 0.029% * 1.1789% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.03 +/- 0.50 0.008% * 0.6441% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 21.89 +/- 1.13 0.001% * 0.8900% (0.30 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.567, support = 4.25, residual support = 54.0: O T HA GLU- 79 - HB3 GLU- 79 2.80 +/- 0.10 83.512% * 92.7364% (0.57 4.26 54.03) = 99.896% kept HB THR 77 - HB2 GLN 90 5.09 +/- 2.06 12.738% * 0.4919% (0.64 0.02 0.02) = 0.081% HA SER 85 - HB2 GLN 90 5.29 +/- 0.80 3.522% * 0.4919% (0.64 0.02 0.02) = 0.022% HB THR 77 - HB3 GLU- 79 8.56 +/- 0.45 0.115% * 0.3560% (0.46 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 10.15 +/- 2.58 0.066% * 0.6022% (0.78 0.02 0.02) = 0.001% HA SER 85 - HB3 GLU- 79 11.70 +/- 0.41 0.017% * 0.3560% (0.46 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 12.98 +/- 0.66 0.009% * 0.4461% (0.58 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.59 +/- 0.43 0.011% * 0.3228% (0.42 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.11 +/- 1.15 0.004% * 0.5329% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.40 +/- 0.78 0.002% * 0.3856% (0.50 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.20 +/- 0.54 0.002% * 0.2517% (0.33 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.23 +/- 0.88 0.002% * 0.3478% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 18.62 +/- 0.58 0.001% * 0.5509% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.05 +/- 0.50 0.001% * 0.3987% (0.52 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.39 +/- 0.33 0.000% * 0.4206% (0.55 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 26.72 +/- 0.33 0.000% * 0.5811% (0.76 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 30.33 +/- 2.81 0.000% * 0.3054% (0.40 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 38.71 +/- 1.85 0.000% * 0.4220% (0.55 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.788, support = 0.02, residual support = 0.02: QG2 THR 77 - QG GLN 90 4.95 +/- 1.03 57.263% * 37.2292% (0.88 0.02 0.02) = 65.699% kept QB ALA 88 - QG GLN 90 5.29 +/- 0.76 42.573% * 26.0896% (0.62 0.02 0.02) = 34.230% kept QG2 THR 23 - QG GLN 90 12.95 +/- 2.01 0.154% * 14.2548% (0.34 0.02 0.02) = 0.068% HG2 LYS+ 99 - QG GLN 90 20.85 +/- 0.66 0.007% * 9.4707% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 38 - QG GLN 90 24.19 +/- 0.90 0.003% * 12.9557% (0.31 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 17 structures by 0.42 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.372, support = 0.0182, residual support = 0.0182: QG LYS+ 81 - QG GLN 90 5.85 +/- 2.29 85.201% * 3.4351% (0.18 0.02 0.02) = 61.900% kept HB3 LYS+ 111 - QG GLN 90 12.90 +/- 1.97 7.957% * 17.3580% (0.90 0.02 0.02) = 29.210% kept HD3 LYS+ 74 - QG GLN 90 12.54 +/- 1.28 1.162% * 17.3194% (0.89 0.02 0.02) = 4.255% HG2 LYS+ 106 - QG GLN 90 12.45 +/- 1.55 4.918% * 2.6782% (0.14 0.02 0.02) = 2.786% HG LEU 104 - QG GLN 90 18.17 +/- 0.58 0.219% * 17.0143% (0.88 0.02 0.02) = 0.788% HB3 LYS+ 121 - QG GLN 90 20.31 +/- 1.41 0.178% * 17.0143% (0.88 0.02 0.02) = 0.640% HD2 LYS+ 121 - QG GLN 90 20.03 +/- 1.72 0.207% * 3.8645% (0.20 0.02 0.02) = 0.169% QD LYS+ 66 - QG GLN 90 22.32 +/- 0.96 0.059% * 9.8273% (0.51 0.02 0.02) = 0.123% HG2 LYS+ 33 - QG GLN 90 20.91 +/- 1.48 0.057% * 8.4490% (0.44 0.02 0.02) = 0.101% HG2 LYS+ 65 - QG GLN 90 23.23 +/- 0.92 0.043% * 3.0399% (0.16 0.02 0.02) = 0.027% Distance limit 4.10 A violated in 14 structures by 1.63 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 61.8: O HG3 MET 92 - HB2 MET 92 2.60 +/- 0.16 99.494% * 94.9153% (0.73 2.96 61.75) = 99.996% kept T QG GLN 90 - HB2 MET 92 7.58 +/- 1.33 0.486% * 0.7079% (0.80 0.02 0.02) = 0.004% HB2 ASP- 44 - HB2 MET 92 12.88 +/- 0.55 0.008% * 0.5362% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 12.84 +/- 0.97 0.009% * 0.1548% (0.18 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.95 +/- 0.52 0.001% * 0.8821% (1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 18.47 +/- 0.58 0.001% * 0.6419% (0.73 0.02 0.02) = 0.000% T HB2 ASP- 105 - HB2 MET 92 16.80 +/- 0.80 0.001% * 0.3016% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 24.88 +/- 0.79 0.000% * 0.7384% (0.84 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.59 +/- 0.98 0.000% * 0.4303% (0.49 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 26.37 +/- 1.12 0.000% * 0.5719% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.80 +/- 0.73 0.000% * 0.1196% (0.14 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.65, residual support = 61.8: O HN MET 92 - HB2 MET 92 2.99 +/- 0.43 99.805% * 98.5249% (0.92 3.65 61.75) = 99.999% kept HN THR 46 - HB2 MET 92 9.28 +/- 0.73 0.141% * 0.5829% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 MET 92 11.27 +/- 0.72 0.051% * 0.1624% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 16.82 +/- 0.64 0.004% * 0.4678% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 39.52 +/- 2.85 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 61.8: O T HA MET 92 - HB2 MET 92 2.92 +/- 0.07 99.999% * 98.9770% (0.61 3.87 61.75) = 100.000% kept HA VAL 41 - HB2 MET 92 20.50 +/- 0.26 0.001% * 0.3471% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HB2 MET 92 23.83 +/- 0.51 0.000% * 0.6760% (0.80 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.27, residual support = 61.8: O HG3 MET 92 - HB3 MET 92 2.95 +/- 0.21 99.538% * 95.3730% (0.73 3.27 61.75) = 99.997% kept QG GLN 90 - HB3 MET 92 8.25 +/- 1.23 0.398% * 0.6442% (0.80 0.02 0.02) = 0.003% HB2 ASP- 44 - HB3 MET 92 11.60 +/- 0.61 0.028% * 0.4879% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 15.47 +/- 0.58 0.005% * 0.8027% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 12.45 +/- 1.23 0.022% * 0.1409% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.17 +/- 0.57 0.003% * 0.5842% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.75 +/- 0.87 0.005% * 0.2744% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.28 +/- 0.94 0.000% * 0.6719% (0.84 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 23.47 +/- 1.05 0.000% * 0.3916% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 25.33 +/- 1.17 0.000% * 0.5204% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.91 +/- 0.59 0.000% * 0.1089% (0.14 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.2, residual support = 61.8: O T HA MET 92 - HB3 MET 92 2.86 +/- 0.12 99.998% * 99.0565% (0.61 4.20 61.75) = 100.000% kept HA VAL 41 - HB3 MET 92 19.42 +/- 0.32 0.001% * 0.3201% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HB3 MET 92 22.43 +/- 0.45 0.000% * 0.6234% (0.80 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 61.8: O T HA MET 92 - HG2 MET 92 2.61 +/- 0.35 99.999% * 98.4188% (0.61 2.49 61.75) = 100.000% kept HA VAL 41 - HG2 MET 92 20.95 +/- 0.76 0.001% * 0.5364% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HG2 MET 92 23.74 +/- 0.81 0.000% * 1.0448% (0.80 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3002 (4.05, 1.26, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.327, support = 0.0198, residual support = 2.24: HB2 SER 37 - QG2 THR 39 4.38 +/- 0.79 93.131% * 10.7941% (0.30 0.02 2.56) = 87.432% kept HA1 GLY 16 - QG2 THR 39 7.54 +/- 0.64 6.107% * 21.7367% (0.60 0.02 0.02) = 11.545% kept HA LYS+ 66 - QG2 THR 39 10.78 +/- 0.58 0.650% * 16.6488% (0.46 0.02 0.02) = 0.941% HA1 GLY 16 - QG2 THR 23 17.85 +/- 1.00 0.033% * 12.1974% (0.33 0.02 0.02) = 0.035% HB2 SER 37 - QG2 THR 23 16.80 +/- 1.41 0.056% * 6.0571% (0.17 0.02 0.02) = 0.030% HA LYS+ 66 - QG2 THR 23 22.81 +/- 0.96 0.007% * 9.3424% (0.26 0.02 0.02) = 0.006% HA1 GLY 16 - QB ALA 91 22.96 +/- 0.68 0.006% * 10.2645% (0.28 0.02 0.02) = 0.006% HA LYS+ 66 - QB ALA 91 23.07 +/- 1.12 0.006% * 7.8619% (0.22 0.02 0.02) = 0.004% HB2 SER 37 - QB ALA 91 24.61 +/- 0.80 0.004% * 5.0972% (0.14 0.02 0.02) = 0.002% Distance limit 3.71 A violated in 16 structures by 0.71 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.98, residual support = 61.8: O HN MET 92 - HB3 MET 92 3.90 +/- 0.23 98.772% * 99.2677% (0.92 3.98 61.75) = 99.995% kept HN THR 46 - HB3 MET 92 8.53 +/- 0.99 1.044% * 0.4131% (0.76 0.02 0.02) = 0.004% HN ASP- 113 - HB3 MET 92 11.87 +/- 1.22 0.163% * 0.1348% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.85 +/- 0.85 0.022% * 0.1844% (0.34 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.74, support = 0.0195, residual support = 0.0195: HA THR 46 - HB3 MET 92 6.56 +/- 1.21 72.740% * 16.4223% (0.80 0.02 0.02) = 91.104% kept HA GLN 90 - HB3 MET 92 8.41 +/- 0.41 22.783% * 3.5917% (0.18 0.02 0.02) = 6.241% kept HA PHE 55 - HB3 MET 92 11.43 +/- 0.76 3.230% * 6.3300% (0.31 0.02 0.02) = 1.559% HA VAL 42 - HB3 MET 92 15.50 +/- 0.32 0.536% * 18.3930% (0.90 0.02 0.02) = 0.752% HA PRO 58 - HB3 MET 92 15.24 +/- 0.73 0.532% * 5.1139% (0.25 0.02 0.02) = 0.207% HA GLN 17 - HB3 MET 92 21.48 +/- 0.71 0.068% * 17.7900% (0.87 0.02 0.02) = 0.092% HA LEU 40 - HB3 MET 92 21.89 +/- 0.33 0.067% * 3.1644% (0.15 0.02 0.02) = 0.016% HA SER 37 - HB3 MET 92 29.92 +/- 0.45 0.010% * 17.7900% (0.87 0.02 0.02) = 0.013% HA GLU- 15 - HB3 MET 92 25.11 +/- 0.70 0.027% * 5.7022% (0.28 0.02 0.02) = 0.012% HA SER 13 - HB3 MET 92 31.71 +/- 1.82 0.006% * 5.7022% (0.28 0.02 0.02) = 0.003% Distance limit 4.58 A violated in 17 structures by 1.78 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 61.8: O T HA MET 92 - HG3 MET 92 2.56 +/- 0.47 99.992% * 99.5972% (0.99 3.97 61.75) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.65 +/- 1.09 0.008% * 0.2465% (0.49 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.76 +/- 0.58 0.000% * 0.1563% (0.31 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.74, residual support = 61.8: HN MET 92 - HG3 MET 92 3.52 +/- 0.39 99.171% * 99.2221% (0.92 3.74 61.75) = 99.996% kept HN THR 46 - HG3 MET 92 9.52 +/- 1.19 0.771% * 0.4388% (0.76 0.02 0.02) = 0.003% HN ASP- 113 - HG3 MET 92 13.36 +/- 1.52 0.047% * 0.1432% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 17.31 +/- 1.22 0.012% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 0.0199, residual support = 0.0199: QD PHE 45 - HB2 PRO 93 6.97 +/- 0.42 95.944% * 67.4545% (0.41 0.02 0.02) = 99.457% kept HN LYS+ 65 - HB2 PRO 93 15.62 +/- 0.27 0.799% * 25.3164% (0.15 0.02 0.02) = 0.311% QD PHE 45 - HG3 GLN 30 12.90 +/- 0.66 2.644% * 5.2564% (0.03 0.02 0.02) = 0.214% HN LYS+ 65 - HG3 GLN 30 16.47 +/- 0.76 0.613% * 1.9728% (0.01 0.02 0.02) = 0.019% Distance limit 4.68 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.3, residual support = 15.4: O HN THR 94 - HB2 PRO 93 3.90 +/- 0.11 99.749% * 99.4466% (1.00 4.30 15.36) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.44 +/- 0.57 0.159% * 0.3368% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 14.35 +/- 0.35 0.041% * 0.1431% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.81 +/- 0.71 0.024% * 0.0262% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.45 +/- 0.62 0.013% * 0.0361% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.38 +/- 1.09 0.015% * 0.0112% (0.02 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.408, support = 0.0199, residual support = 0.0199: QD PHE 45 - HG2 PRO 93 8.62 +/- 0.19 98.238% * 72.7108% (0.41 0.02 0.02) = 99.331% kept HN LYS+ 65 - HG2 PRO 93 16.92 +/- 0.60 1.762% * 27.2892% (0.15 0.02 0.02) = 0.669% Distance limit 4.50 A violated in 20 structures by 4.12 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 127.7: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.948% * 97.5184% (0.84 5.30 127.74) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 8.41 +/- 0.29 0.044% * 0.4394% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 11.44 +/- 0.44 0.007% * 0.4394% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 15.54 +/- 0.40 0.001% * 0.3950% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 21.02 +/- 0.68 0.000% * 0.3950% (0.90 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.69 +/- 0.79 0.000% * 0.2671% (0.61 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.63 +/- 0.52 0.000% * 0.3679% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 23.79 +/- 0.83 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 34.68 +/- 2.63 0.000% * 0.0680% (0.15 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 127.7: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 98.860% * 97.1713% (0.99 3.97 127.74) = 99.998% kept HB3 PRO 52 - HG3 PRO 93 3.83 +/- 0.42 1.140% * 0.1854% (0.38 0.02 4.48) = 0.002% T QB LYS+ 65 - HG3 PRO 93 16.44 +/- 0.40 0.000% * 0.3776% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 17.14 +/- 0.49 0.000% * 0.4674% (0.95 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.26 +/- 0.53 0.000% * 0.3957% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.87 +/- 0.59 0.000% * 0.3196% (0.65 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 20.87 +/- 0.66 0.000% * 0.3588% (0.73 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 22.10 +/- 0.34 0.000% * 0.4286% (0.87 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 20.89 +/- 0.62 0.000% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 20.26 +/- 0.63 0.000% * 0.1100% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 127.7: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.556% * 96.5274% (0.95 3.97 127.74) = 99.998% kept HB3 MET 92 - HG2 PRO 93 4.47 +/- 0.47 0.438% * 0.4748% (0.92 0.02 1.77) = 0.002% T HD2 LYS+ 111 - HG2 PRO 93 9.49 +/- 0.77 0.005% * 0.5041% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 13.80 +/- 0.88 0.000% * 0.3119% (0.61 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 15.31 +/- 0.50 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 16.98 +/- 0.42 0.000% * 0.1430% (0.28 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.90 +/- 0.60 0.000% * 0.4963% (0.97 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.58 +/- 1.57 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 17.46 +/- 0.41 0.000% * 0.1018% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 18.05 +/- 0.95 0.000% * 0.1145% (0.22 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 21.29 +/- 0.64 0.000% * 0.2912% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 26.92 +/- 0.45 0.000% * 0.2114% (0.41 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.97, residual support = 127.7: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 98.122% * 97.7036% (0.97 3.97 127.74) = 99.991% kept HB3 CYS 53 - HG3 PRO 93 5.31 +/- 0.81 1.015% * 0.4262% (0.84 0.02 0.02) = 0.005% QB PHE 55 - HG3 PRO 93 5.20 +/- 0.40 0.835% * 0.5091% (1.00 0.02 0.02) = 0.004% HB2 PHE 59 - HG3 PRO 93 10.07 +/- 0.34 0.014% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 10.17 +/- 0.43 0.014% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 22.61 +/- 0.78 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.97, residual support = 127.7: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.949% * 97.2575% (0.25 3.97 127.74) = 99.999% kept HA THR 77 - HG3 PRO 93 10.23 +/- 0.38 0.050% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 19.40 +/- 0.57 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.20 +/- 0.51 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 17.05 +/- 0.47 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.55 A violated in 20 structures by 12.50 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.96, residual support = 6.69: HN ALA 110 - HD2 PRO 93 2.86 +/- 0.42 99.688% * 99.2027% (0.71 2.96 6.69) = 99.998% kept HN PHE 45 - HD2 PRO 93 8.10 +/- 0.18 0.284% * 0.5718% (0.61 0.02 0.02) = 0.002% HN ASP- 44 - HD2 PRO 93 11.80 +/- 0.12 0.027% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.77 +/- 0.55 0.001% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.987, residual support = 0.986: HA1 GLY 109 - HD2 PRO 93 3.64 +/- 0.27 98.357% * 88.9846% (0.38 0.99 0.99) = 99.968% kept HA CYS 50 - HD2 PRO 93 7.57 +/- 0.48 1.518% * 1.6683% (0.35 0.02 0.02) = 0.029% HA TRP 49 - HD2 PRO 93 11.65 +/- 0.46 0.106% * 2.3543% (0.50 0.02 0.02) = 0.003% HA CYS 21 - HD2 PRO 93 19.04 +/- 0.33 0.005% * 2.9730% (0.63 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 16.65 +/- 0.25 0.012% * 0.6002% (0.13 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.61 +/- 0.23 0.002% * 3.4197% (0.72 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.69: QB ALA 110 - HD2 PRO 93 2.56 +/- 0.60 99.914% * 93.8304% (0.69 2.31 6.69) = 100.000% kept QB ALA 61 - HD2 PRO 93 12.73 +/- 0.35 0.012% * 0.8566% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.94 +/- 0.56 0.051% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.09 +/- 0.76 0.004% * 0.8285% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 14.56 +/- 0.35 0.007% * 0.2650% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.99 +/- 0.63 0.004% * 0.4179% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 17.77 +/- 0.52 0.002% * 0.5207% (0.44 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 18.72 +/- 0.72 0.001% * 0.6874% (0.58 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 20.94 +/- 0.65 0.001% * 0.8121% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 21.57 +/- 0.53 0.001% * 0.7699% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 19.75 +/- 1.08 0.001% * 0.2928% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 19.90 +/- 0.77 0.001% * 0.1504% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.18 +/- 1.58 0.000% * 0.4179% (0.35 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.712, support = 0.998, residual support = 7.68: QB ALA 110 - HD3 PRO 93 3.57 +/- 0.32 75.351% * 58.8093% (0.78 0.75 6.69) = 90.655% kept HB3 LEU 67 - HD3 PRO 68 4.66 +/- 0.19 17.096% * 26.6673% (0.08 3.41 17.34) = 9.327% kept QG LYS+ 66 - HD3 PRO 68 5.45 +/- 0.62 7.176% * 0.0993% (0.05 0.02 0.02) = 0.015% QB ALA 61 - HD3 PRO 93 12.49 +/- 0.25 0.042% * 1.1696% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 13.74 +/- 0.38 0.025% * 1.4477% (0.72 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 10.11 +/- 0.52 0.151% * 0.2081% (0.10 0.02 0.02) = 0.001% HB2 LEU 80 - HD3 PRO 93 15.42 +/- 0.63 0.013% * 1.7102% (0.85 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 93 15.38 +/- 0.83 0.013% * 1.5101% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 13.80 +/- 1.57 0.033% * 0.2688% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 14.00 +/- 0.81 0.021% * 0.2970% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.77 +/- 0.21 0.005% * 0.9512% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 20.93 +/- 1.04 0.002% * 1.5101% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 21.10 +/- 0.45 0.002% * 1.6689% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 15.56 +/- 0.47 0.012% * 0.1693% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 19.11 +/- 0.72 0.003% * 0.5580% (0.28 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.65 +/- 0.46 0.005% * 0.3166% (0.16 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 14.78 +/- 1.26 0.018% * 0.0895% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.33 +/- 0.65 0.002% * 0.8800% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 17.46 +/- 0.55 0.006% * 0.2576% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 14.21 +/- 0.31 0.020% * 0.0563% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.65 +/- 0.41 0.004% * 0.2791% (0.14 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 24.01 +/- 0.97 0.001% * 0.2688% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 24.99 +/- 0.97 0.001% * 0.3044% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 28.08 +/- 0.92 0.000% * 0.5027% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 2.29 +/- 0.19 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 2.60 +/- 0.27 99.915% * 98.9959% (0.77 2.00 5.50) = 99.999% kept QG2 VAL 83 - HB THR 94 8.76 +/- 0.37 0.073% * 0.7366% (0.57 0.02 0.02) = 0.001% QD2 LEU 31 - HB THR 94 11.87 +/- 0.36 0.012% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.806, support = 2.96, residual support = 27.2: T HB2 PHE 45 - HB THR 94 2.91 +/- 0.27 99.930% * 98.9433% (0.81 2.96 27.17) = 100.000% kept QE LYS+ 111 - HB THR 94 10.59 +/- 0.79 0.058% * 0.6919% (0.83 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 13.10 +/- 0.52 0.013% * 0.3648% (0.44 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 13.38 +/- 0.35 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 3.23 A violated in 20 structures by 10.14 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.3: O HN THR 94 - HB THR 94 2.75 +/- 0.15 99.933% * 99.3309% (0.83 3.08 25.27) = 100.000% kept HN GLU- 79 - HB THR 94 11.45 +/- 0.37 0.022% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 10.16 +/- 0.39 0.045% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.2: HN PHE 45 - HB THR 94 4.09 +/- 0.32 94.468% * 99.4994% (0.81 3.30 27.17) = 99.971% kept HN ALA 110 - HB THR 94 6.75 +/- 0.40 5.532% * 0.5006% (0.67 0.02 0.02) = 0.029% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.61 +/- 0.32 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.78 A violated in 20 structures by 0.83 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.08, residual support = 14.2: HN PHE 95 - QG2 THR 94 2.30 +/- 0.19 100.000% *100.0000% (0.97 4.08 14.18) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 0.0191, residual support = 0.0191: HA TRP 87 - HA PHE 95 10.63 +/- 0.32 36.765% * 25.3593% (0.76 0.02 0.02) = 52.971% kept HA LEU 104 - HA PHE 95 12.43 +/- 0.17 14.326% * 27.7167% (0.84 0.02 0.02) = 22.559% kept HA PHE 59 - HA PHE 95 10.35 +/- 0.28 42.992% * 8.2742% (0.25 0.02 0.02) = 20.211% kept HA ASP- 86 - HA PHE 95 14.72 +/- 0.32 5.185% * 12.4539% (0.38 0.02 0.02) = 3.669% HA GLU- 14 - HA PHE 95 21.14 +/- 0.53 0.595% * 14.8769% (0.45 0.02 0.02) = 0.503% HA ALA 12 - HA PHE 95 27.14 +/- 1.02 0.136% * 11.3190% (0.34 0.02 0.02) = 0.087% Distance limit 3.85 A violated in 20 structures by 5.22 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 73.5: QD PHE 95 - HA PHE 95 2.53 +/- 0.31 99.979% * 99.8140% (0.87 3.44 73.49) = 100.000% kept HN ALA 47 - HA PHE 95 10.89 +/- 0.19 0.021% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 12.0: O HN MET 96 - HA PHE 95 2.19 +/- 0.00 99.995% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.59 +/- 0.19 0.005% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.33, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.33 73.49) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.31 +/- 0.05 99.996% * 99.7868% (0.87 3.00 73.49) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.75 +/- 0.19 0.004% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.5: O QD PHE 95 - HB3 PHE 95 2.60 +/- 0.12 99.992% * 99.8068% (0.87 3.31 73.49) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.63 +/- 0.27 0.008% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.19, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.61 +/- 0.04 100.000% *100.0000% (0.53 4.19 73.49) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.86, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.48 +/- 0.08 100.000% *100.0000% (0.53 3.86 73.49) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 0.0195, residual support = 39.9: QG2 VAL 107 - HB3 PHE 95 4.55 +/- 0.44 95.710% * 21.5607% (0.84 0.02 40.87) = 97.532% kept HG13 ILE 119 - HB3 PHE 95 8.52 +/- 0.33 2.493% * 10.6120% (0.41 0.02 0.02) = 1.250% HG13 ILE 103 - HB3 PHE 95 9.63 +/- 0.34 1.171% * 9.6879% (0.38 0.02 0.02) = 0.536% HG2 LYS+ 121 - HB3 PHE 95 11.74 +/- 0.60 0.364% * 25.3018% (0.98 0.02 0.02) = 0.436% QB ALA 20 - HB3 PHE 95 13.06 +/- 0.31 0.198% * 23.1498% (0.90 0.02 0.02) = 0.217% HB3 LEU 31 - HB3 PHE 95 15.75 +/- 0.38 0.065% * 9.6879% (0.38 0.02 0.02) = 0.030% Distance limit 4.28 A violated in 13 structures by 0.35 A, eliminated. Peak unassigned. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.583, support = 0.848, residual support = 2.13: QD1 LEU 63 - HB3 PHE 95 3.89 +/- 0.10 93.327% * 43.3647% (0.57 0.86 1.91) = 94.899% kept QD2 LEU 115 - HB3 PHE 95 6.57 +/- 0.29 4.266% * 50.6300% (0.90 0.63 6.34) = 5.065% kept QD1 LEU 104 - HB3 PHE 95 9.98 +/- 0.31 0.337% * 1.7821% (1.00 0.02 0.02) = 0.014% QG2 ILE 89 - HB3 PHE 95 7.72 +/- 0.24 1.586% * 0.2750% (0.15 0.02 0.02) = 0.010% QD1 LEU 73 - HB3 PHE 95 9.77 +/- 0.34 0.384% * 1.0090% (0.57 0.02 0.02) = 0.009% QD2 LEU 80 - HB3 PHE 95 13.65 +/- 0.66 0.053% * 1.6451% (0.92 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 PHE 95 13.80 +/- 0.28 0.048% * 1.2941% (0.73 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: QG1 VAL 42 - HB3 PHE 95 3.43 +/- 0.18 99.342% * 93.8162% (0.65 0.75 1.50) = 99.986% kept QB ALA 64 - HB3 PHE 95 8.44 +/- 0.45 0.476% * 2.0347% (0.53 0.02 0.02) = 0.010% QB ALA 47 - HB3 PHE 95 12.01 +/- 0.23 0.057% * 2.9555% (0.76 0.02 0.02) = 0.002% HG2 LYS+ 112 - HB3 PHE 95 10.66 +/- 0.69 0.125% * 1.1936% (0.31 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 2.63, residual support = 40.9: QG2 VAL 107 - HB2 PHE 95 3.12 +/- 0.50 99.525% * 92.3211% (0.34 2.63 40.87) = 99.992% kept HG13 ILE 119 - HB2 PHE 95 8.73 +/- 0.40 0.297% * 1.8466% (0.90 0.02 0.02) = 0.006% HG2 LYS+ 121 - HB2 PHE 95 11.49 +/- 0.56 0.056% * 1.1657% (0.57 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB2 PHE 95 10.33 +/- 1.08 0.094% * 0.5725% (0.28 0.02 0.02) = 0.001% QB ALA 20 - HB2 PHE 95 14.21 +/- 0.28 0.016% * 1.9007% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.79 +/- 0.39 0.006% * 1.7860% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 16.97 +/- 1.13 0.006% * 0.4075% (0.20 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 40.9: T HB VAL 107 - HB2 PHE 95 2.31 +/- 0.39 99.904% * 98.5494% (0.80 4.31 40.87) = 100.000% kept QE LYS+ 112 - HB2 PHE 95 9.05 +/- 0.68 0.054% * 0.2145% (0.38 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 PHE 95 9.35 +/- 0.23 0.040% * 0.2145% (0.38 0.02 1.89) = 0.000% QG GLU- 79 - HB2 PHE 95 17.42 +/- 0.45 0.001% * 0.3926% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 20.03 +/- 0.66 0.000% * 0.5407% (0.95 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.31 +/- 0.63 0.001% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 1 structures by 0.02 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 5.5: QD1 ILE 89 - QG2 THR 94 1.90 +/- 0.18 99.965% * 97.3666% (0.92 0.75 5.50) = 99.999% kept QG2 VAL 83 - QG2 THR 94 7.53 +/- 0.20 0.029% * 1.9321% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - QG2 THR 94 9.62 +/- 0.31 0.007% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.972, support = 1.12, residual support = 2.25: T HA LYS+ 106 - HA MET 96 2.62 +/- 0.32 100.000% *100.0000% (0.97 1.12 2.25) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 45.3: O HN PHE 97 - HA MET 96 2.24 +/- 0.03 99.989% * 99.5705% (0.88 6.07 45.30) = 100.000% kept HN LEU 115 - HA MET 96 10.51 +/- 0.26 0.010% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.05 +/- 0.30 0.002% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.51) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.97, residual support = 9.7: T QE PHE 45 - HB2 MET 96 3.57 +/- 0.18 99.426% * 97.0557% (0.49 1.97 9.70) = 99.992% kept QD PHE 72 - HB2 MET 96 9.00 +/- 0.57 0.449% * 1.3937% (0.69 0.02 0.02) = 0.006% T HZ PHE 72 - HB2 MET 96 11.05 +/- 0.60 0.125% * 1.5506% (0.76 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.3: HN PHE 97 - HB2 MET 96 4.06 +/- 0.05 99.829% * 99.4519% (0.92 6.07 45.30) = 100.000% kept HN LEU 115 - HB2 MET 96 13.02 +/- 0.28 0.093% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.43 +/- 0.28 0.077% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 27.20 +/- 1.33 0.001% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.647, support = 4.05, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.66 +/- 0.10 100.000% *100.0000% (0.65 4.05 115.51) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.689, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 12.03 +/- 0.62 25.723% * 81.6578% (0.99 0.02 0.02) = 60.657% kept QD PHE 72 - HB3 MET 96 10.03 +/- 0.49 74.277% * 18.3422% (0.22 0.02 0.02) = 39.343% kept Distance limit 3.97 A violated in 20 structures by 5.57 A, eliminated. Peak unassigned. Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.97, residual support = 115.5: O HN MET 96 - HB3 MET 96 2.71 +/- 0.11 100.000% *100.0000% (0.65 3.97 115.51) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 16.4: QG1 VAL 43 - HB2 MET 96 2.52 +/- 0.43 99.627% * 94.5898% (0.73 2.00 16.41) = 99.997% kept QG1 VAL 41 - HB2 MET 96 7.27 +/- 0.28 0.239% * 0.6853% (0.53 0.02 0.02) = 0.002% QD2 LEU 104 - HB2 MET 96 9.06 +/- 0.55 0.061% * 1.0431% (0.80 0.02 0.02) = 0.001% QG2 VAL 18 - HB2 MET 96 10.61 +/- 0.72 0.031% * 1.2025% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HB2 MET 96 10.56 +/- 0.59 0.028% * 1.2768% (0.98 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.08 +/- 0.74 0.014% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.686, support = 1.5, residual support = 5.99: QD1 ILE 89 - HB2 MET 96 4.05 +/- 0.09 92.105% * 96.5403% (0.69 1.50 6.00) = 99.847% kept QG2 VAL 83 - HB2 MET 96 6.86 +/- 0.21 4.011% * 1.7298% (0.92 0.02 0.02) = 0.078% QD2 LEU 31 - HB2 MET 96 6.93 +/- 0.31 3.884% * 1.7298% (0.92 0.02 0.02) = 0.075% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 6.0: T QD1 ILE 89 - HB3 MET 96 2.86 +/- 0.10 99.569% * 99.2083% (0.69 1.50 6.00) = 99.997% kept QG2 VAL 83 - HB3 MET 96 7.13 +/- 0.22 0.431% * 0.7917% (0.41 0.02 0.02) = 0.003% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 45.3: HN PHE 97 - HG2 MET 96 3.34 +/- 0.75 99.808% * 99.1286% (0.92 5.60 45.30) = 100.000% kept HN LEU 115 - HG2 MET 96 13.40 +/- 0.75 0.034% * 0.3543% (0.92 0.02 0.02) = 0.000% HN LEU 115 - HB2 PRO 52 11.43 +/- 0.39 0.104% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.60 +/- 0.61 0.042% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.80 +/- 0.27 0.010% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 28.70 +/- 1.35 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 34.90 +/- 1.56 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 27.67 +/- 0.27 0.001% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.05, residual support = 45.3: HN PHE 97 - HG3 MET 96 3.05 +/- 0.63 99.972% * 99.5687% (0.54 6.05 45.30) = 100.000% kept HN LEU 115 - HG3 MET 96 13.17 +/- 0.68 0.022% * 0.3292% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 16.61 +/- 0.72 0.006% * 0.1021% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.33, support = 2.23, residual support = 8.61: HG13 ILE 103 - HG2 MET 96 3.29 +/- 0.42 91.881% * 37.4450% (0.25 2.39 9.46) = 89.138% kept QG2 THR 94 - HG2 MET 96 5.36 +/- 0.49 7.282% * 57.5462% (0.99 0.93 1.64) = 10.857% kept QG2 THR 94 - HB2 PRO 52 9.06 +/- 0.19 0.265% * 0.3655% (0.29 0.02 0.02) = 0.003% HB3 LEU 71 - HG2 MET 96 13.11 +/- 0.85 0.032% * 1.0051% (0.80 0.02 0.02) = 0.001% HD2 LYS+ 112 - HB2 PRO 52 10.82 +/- 0.53 0.088% * 0.3198% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 112 - HB2 PRO 52 11.29 +/- 0.51 0.072% * 0.3614% (0.29 0.02 0.02) = 0.001% HG3 LYS+ 111 - HB2 PRO 52 8.56 +/- 0.38 0.359% * 0.0569% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 18.34 +/- 0.65 0.004% * 1.2303% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.14 +/- 0.88 0.003% * 1.0888% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.31 +/- 0.81 0.011% * 0.1937% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 23.42 +/- 0.75 0.001% * 0.2953% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 19.37 +/- 0.34 0.003% * 0.0919% (0.07 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.799, support = 2.61, residual support = 9.46: QG2 ILE 103 - HG2 MET 96 4.23 +/- 0.59 32.707% * 73.6517% (1.00 3.02 9.46) = 61.082% kept QD1 ILE 103 - HG2 MET 96 3.57 +/- 0.62 65.318% * 23.4853% (0.49 1.98 9.46) = 38.897% kept QD2 LEU 40 - HG2 MET 96 6.85 +/- 0.46 1.483% * 0.4621% (0.95 0.02 0.02) = 0.017% QD1 LEU 67 - HG2 MET 96 10.71 +/- 0.69 0.102% * 0.4715% (0.97 0.02 0.02) = 0.001% HB VAL 75 - HG2 MET 96 9.41 +/- 0.49 0.224% * 0.1833% (0.38 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 12.91 +/- 0.52 0.032% * 0.2963% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 14.64 +/- 0.45 0.016% * 0.4842% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 13.01 +/- 0.41 0.032% * 0.1422% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 14.77 +/- 0.53 0.014% * 0.1508% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 13.04 +/- 0.45 0.030% * 0.0539% (0.11 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 16.52 +/- 0.32 0.007% * 0.1432% (0.29 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 16.58 +/- 0.70 0.007% * 0.1385% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 17.54 +/- 0.26 0.005% * 0.1358% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.73 +/- 0.42 0.015% * 0.0443% (0.09 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.92 +/- 0.87 0.006% * 0.0699% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 20.13 +/- 0.36 0.002% * 0.0870% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.227, support = 0.447, residual support = 0.547: HG LEU 98 - HG3 MET 96 4.26 +/- 0.94 45.829% * 21.9715% (0.25 0.24 0.42) = 51.147% kept QB LEU 98 - HG3 MET 96 4.93 +/- 0.46 20.662% * 39.3779% (0.14 0.78 0.42) = 41.329% kept HG3 LYS+ 106 - HG3 MET 96 4.88 +/- 1.28 31.729% * 4.4968% (0.61 0.02 2.25) = 7.247% kept HB VAL 42 - HG3 MET 96 8.84 +/- 0.44 0.503% * 4.0418% (0.54 0.02 0.02) = 0.103% HG3 LYS+ 102 - HG3 MET 96 10.62 +/- 1.20 0.297% * 4.3494% (0.59 0.02 0.02) = 0.066% QB ALA 84 - HG3 MET 96 9.18 +/- 0.62 0.461% * 2.3711% (0.32 0.02 0.02) = 0.056% HB3 LEU 73 - HG3 MET 96 11.47 +/- 0.57 0.110% * 4.2633% (0.57 0.02 0.02) = 0.024% HB3 ASP- 44 - HG3 MET 96 9.61 +/- 0.26 0.311% * 0.8919% (0.12 0.02 0.02) = 0.014% HB3 PRO 93 - HG3 MET 96 12.38 +/- 0.34 0.069% * 2.5515% (0.34 0.02 0.02) = 0.009% HG3 LYS+ 33 - HG3 MET 96 16.31 +/- 0.67 0.013% * 3.7644% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 112 - HG3 MET 96 18.20 +/- 0.71 0.007% * 4.4669% (0.60 0.02 0.02) = 0.002% HG3 LYS+ 65 - HG3 MET 96 20.04 +/- 0.59 0.004% * 4.0418% (0.54 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 19.11 +/- 1.06 0.005% * 1.3910% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 23.41 +/- 1.47 0.002% * 2.0205% (0.27 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.197, support = 2.23, residual support = 8.67: HG13 ILE 103 - HG3 MET 96 3.22 +/- 0.47 93.270% * 37.5720% (0.15 2.38 9.46) = 89.906% kept QG2 THR 94 - HG3 MET 96 5.34 +/- 0.40 6.682% * 58.8776% (0.60 0.94 1.64) = 10.093% kept HB3 LEU 71 - HG3 MET 96 13.04 +/- 0.82 0.031% * 1.0144% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.13 +/- 0.73 0.004% * 1.2417% (0.59 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HG3 MET 96 18.91 +/- 0.71 0.003% * 1.0989% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.20 +/- 0.83 0.011% * 0.1955% (0.09 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.507, support = 2.69, residual support = 9.46: QG2 ILE 103 - HG3 MET 96 4.08 +/- 0.69 41.429% * 73.0300% (0.61 2.97 9.46) = 68.343% kept QD1 ILE 103 - HG3 MET 96 3.70 +/- 0.69 56.230% * 24.9051% (0.30 2.08 9.46) = 31.634% kept QD2 LEU 40 - HG3 MET 96 6.72 +/- 0.51 1.885% * 0.4659% (0.57 0.02 0.02) = 0.020% QD1 LEU 67 - HG3 MET 96 10.54 +/- 0.55 0.125% * 0.4753% (0.59 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 9.57 +/- 0.70 0.258% * 0.1848% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 12.86 +/- 0.57 0.039% * 0.2987% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG3 MET 96 14.63 +/- 0.40 0.017% * 0.4882% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 14.56 +/- 0.55 0.016% * 0.1520% (0.19 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.801, support = 3.4, residual support = 10.8: O HN LEU 98 - HA PHE 97 2.21 +/- 0.01 100.000% *100.0000% (0.80 3.40 10.80) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.72, residual support = 62.5: O HN PHE 97 - HA PHE 97 2.93 +/- 0.01 99.983% * 99.4483% (0.90 4.72 62.54) = 100.000% kept HN LEU 115 - HA PHE 97 12.88 +/- 0.21 0.014% * 0.4211% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.81 +/- 0.22 0.003% * 0.1306% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3065 (7.15, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.44, residual support = 62.5: O T QD PHE 97 - HB2 PHE 97 2.48 +/- 0.06 99.886% * 99.3176% (0.45 2.44 62.54) = 99.999% kept HZ3 TRP 87 - HB2 PHE 97 7.79 +/- 0.48 0.114% * 0.6824% (0.38 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.75, residual support = 60.6: HN ASP- 105 - HB2 PHE 97 1.90 +/- 0.04 99.999% * 99.8978% (0.95 7.75 60.56) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.10 +/- 0.34 0.001% * 0.1022% (0.38 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3067 (8.40, 2.99, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.83, residual support = 62.5: O HN PHE 97 - HB2 PHE 97 2.30 +/- 0.07 99.991% * 99.4606% (0.90 4.83 62.54) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.30 +/- 0.24 0.007% * 0.4118% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 15.13 +/- 0.27 0.001% * 0.1277% (0.28 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.78, residual support = 60.6: T HB3 ASP- 105 - HB2 PHE 97 2.08 +/- 0.22 99.171% * 95.8478% (0.99 3.78 60.56) = 99.997% kept T QB LYS+ 106 - HB2 PHE 97 5.27 +/- 0.37 0.499% * 0.4095% (0.80 0.02 11.91) = 0.002% HB ILE 103 - HB2 PHE 97 6.60 +/- 0.24 0.117% * 0.5114% (1.00 0.02 2.28) = 0.001% HG12 ILE 103 - HB2 PHE 97 6.05 +/- 0.68 0.209% * 0.1012% (0.20 0.02 2.28) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.30 +/- 0.33 0.001% * 0.4838% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 16.95 +/- 0.73 0.000% * 0.5103% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 15.14 +/- 0.48 0.001% * 0.2102% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 15.11 +/- 0.31 0.001% * 0.1919% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 17.92 +/- 0.70 0.000% * 0.4586% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.92 +/- 0.54 0.001% * 0.1275% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 18.88 +/- 0.24 0.000% * 0.4272% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 19.42 +/- 0.43 0.000% * 0.2102% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 23.54 +/- 0.55 0.000% * 0.5103% (1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.302, support = 3.98, residual support = 12.1: T HB2 LEU 104 - HB2 PHE 97 3.41 +/- 0.31 47.649% * 52.5987% (0.31 4.73 16.92) = 67.262% kept QG2 ILE 103 - HB2 PHE 97 3.68 +/- 0.32 31.626% * 26.1909% (0.25 2.91 2.28) = 22.230% kept QD2 LEU 40 - HB2 PHE 97 3.95 +/- 0.24 19.994% * 19.5760% (0.38 1.45 2.18) = 10.504% kept QD1 LEU 67 - HB2 PHE 97 7.37 +/- 0.78 0.517% * 0.2460% (0.34 0.02 0.02) = 0.003% QG2 VAL 108 - HB2 PHE 97 8.90 +/- 0.32 0.156% * 0.1427% (0.20 0.02 0.02) = 0.001% QD1 ILE 119 - HB2 PHE 97 11.15 +/- 0.20 0.038% * 0.4374% (0.61 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 13.00 +/- 0.51 0.016% * 0.6821% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.10 +/- 0.47 0.004% * 0.1263% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 2.83, residual support = 13.2: HB2 LEU 104 - HB3 PHE 97 2.26 +/- 0.21 60.479% * 63.0018% (0.29 3.30 16.92) = 74.542% kept T QD2 LEU 40 - HB3 PHE 97 2.47 +/- 0.24 38.395% * 33.8833% (0.36 1.46 2.18) = 25.451% kept QG2 ILE 103 - HB3 PHE 97 4.57 +/- 0.31 0.994% * 0.3087% (0.24 0.02 2.28) = 0.006% QD1 LEU 67 - HB3 PHE 97 6.46 +/- 0.78 0.120% * 0.4223% (0.32 0.02 0.02) = 0.001% QD1 ILE 119 - HB3 PHE 97 11.45 +/- 0.24 0.003% * 0.7509% (0.57 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 10.35 +/- 0.32 0.007% * 0.2450% (0.19 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 13.44 +/- 0.52 0.001% * 1.1711% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.14 +/- 0.51 0.000% * 0.2168% (0.17 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.5: O T QD PHE 97 - HB3 PHE 97 2.34 +/- 0.04 99.949% * 99.1444% (0.87 2.74 62.54) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 8.37 +/- 0.45 0.051% * 0.6809% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 26.02 +/- 0.29 0.000% * 0.1748% (0.21 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 5.48, residual support = 60.6: HN ASP- 105 - HB3 PHE 97 2.64 +/- 0.26 99.996% * 99.0772% (0.46 5.48 60.56) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.21 +/- 0.30 0.003% * 0.6441% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 20.41 +/- 0.22 0.001% * 0.2787% (0.36 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.18, residual support = 62.5: O HN PHE 97 - HB3 PHE 97 3.53 +/- 0.04 99.939% * 99.4969% (0.85 5.18 62.54) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.52 +/- 0.23 0.051% * 0.3840% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 16.44 +/- 0.25 0.010% * 0.1191% (0.26 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 2.26, residual support = 60.5: HB3 ASP- 105 - HB3 PHE 97 3.25 +/- 0.18 97.790% * 91.0392% (0.72 2.26 60.56) = 99.978% kept QB LYS+ 106 - HB3 PHE 97 6.74 +/- 0.39 1.299% * 1.0317% (0.93 0.02 11.91) = 0.015% HB ILE 103 - HB3 PHE 97 7.23 +/- 0.23 0.822% * 0.7230% (0.65 0.02 2.28) = 0.007% HB3 LYS+ 38 - HB3 PHE 97 13.32 +/- 0.53 0.023% * 0.7643% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.20 +/- 0.39 0.015% * 0.9130% (0.82 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 13.43 +/- 0.47 0.022% * 0.5538% (0.50 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 15.57 +/- 0.74 0.009% * 0.6809% (0.61 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 16.12 +/- 0.25 0.007% * 0.9130% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 19.18 +/- 0.65 0.002% * 0.9716% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 19.58 +/- 0.17 0.002% * 1.0158% (0.91 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 18.28 +/- 0.52 0.003% * 0.3950% (0.36 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 17.62 +/- 0.30 0.004% * 0.2343% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 24.33 +/- 0.45 0.001% * 0.7643% (0.69 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.275, support = 4.08, residual support = 26.1: HG12 ILE 103 - HA LEU 98 3.60 +/- 0.56 68.558% * 53.6002% (0.25 4.54 24.90) = 79.411% kept HB VAL 41 - HA LEU 98 5.35 +/- 1.52 22.665% * 41.6777% (0.38 2.35 31.00) = 20.413% kept QB LYS+ 102 - HA LEU 98 5.31 +/- 0.45 8.586% * 0.9283% (0.98 0.02 0.89) = 0.172% HB2 LEU 71 - HA LEU 98 10.03 +/- 0.32 0.163% * 0.9450% (1.00 0.02 0.02) = 0.003% QB LYS+ 66 - HA LEU 98 14.70 +/- 0.35 0.016% * 0.5362% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.30 +/- 0.25 0.006% * 0.9471% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.81 +/- 0.24 0.003% * 0.7911% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.42 +/- 0.54 0.003% * 0.5744% (0.61 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 24.9: HA ILE 103 - HA LEU 98 2.01 +/- 0.19 99.358% * 94.1073% (0.73 2.96 24.90) = 99.998% kept HA LEU 104 - HA LEU 98 4.83 +/- 0.24 0.628% * 0.2437% (0.28 0.02 6.33) = 0.002% HA THR 39 - HA LEU 98 9.60 +/- 0.28 0.009% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 44 - HA LEU 98 11.80 +/- 0.26 0.003% * 0.7861% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 14.63 +/- 0.36 0.001% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 16.53 +/- 0.27 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.36 +/- 0.32 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 21.65 +/- 1.01 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 21.36 +/- 0.45 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.41 +/- 1.65 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 27.91 +/- 2.18 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.56 +/- 0.20 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 4.92: HN ASP- 105 - HA LEU 98 4.16 +/- 0.07 99.923% * 99.7775% (0.95 3.56 4.92) = 100.000% kept HN ALA 88 - HA LEU 98 13.74 +/- 0.28 0.077% * 0.2225% (0.38 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.96, residual support = 15.8: O HN LYS+ 99 - HA LEU 98 2.33 +/- 0.04 99.973% * 98.9805% (0.80 3.96 15.76) = 100.000% kept HE1 HIS 122 - HA LEU 98 12.11 +/- 3.49 0.014% * 0.4532% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LEU 98 10.40 +/- 0.31 0.013% * 0.2129% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 21.75 +/- 1.38 0.000% * 0.3534% (0.57 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.84, residual support = 6.33: HN LEU 104 - HA LEU 98 2.22 +/- 0.22 99.996% * 99.5388% (0.92 2.84 6.33) = 100.000% kept HN PHE 72 - HA LEU 98 12.39 +/- 0.18 0.004% * 0.4612% (0.61 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.97, residual support = 76.1: O HN LEU 98 - HA LEU 98 2.92 +/- 0.01 100.000% *100.0000% (0.98 4.97 76.15) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.495, support = 3.63, residual support = 27.8: HG12 ILE 103 - QB LEU 98 2.93 +/- 0.55 44.829% * 54.9105% (0.56 3.60 24.90) = 52.056% kept T HB VAL 41 - QB LEU 98 3.41 +/- 1.49 53.824% * 42.1124% (0.42 3.67 31.00) = 47.935% kept HB ILE 103 - QB LEU 98 4.91 +/- 0.33 1.131% * 0.3238% (0.60 0.02 24.90) = 0.008% HB3 ASP- 105 - QB LEU 98 7.73 +/- 0.21 0.070% * 0.2859% (0.53 0.02 4.92) = 0.000% T QB LYS+ 106 - QB LEU 98 7.24 +/- 0.50 0.122% * 0.1455% (0.27 0.02 0.02) = 0.000% T QB LYS+ 33 - QB LEU 98 9.76 +/- 0.37 0.019% * 0.2294% (0.42 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 14.06 +/- 0.32 0.002% * 0.1455% (0.27 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 16.63 +/- 0.50 0.001% * 0.3422% (0.63 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 15.28 +/- 0.29 0.001% * 0.1608% (0.30 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 16.22 +/- 0.72 0.001% * 0.1938% (0.36 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 18.73 +/- 0.48 0.000% * 0.4227% (0.78 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.57 +/- 0.32 0.000% * 0.4227% (0.78 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 24.30 +/- 0.31 0.000% * 0.3049% (0.56 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.61, residual support = 15.8: HN LYS+ 99 - QB LEU 98 2.88 +/- 0.16 99.674% * 97.1816% (0.27 3.61 15.76) = 99.996% kept HN ASN 35 - QB LEU 98 7.69 +/- 0.37 0.283% * 1.4584% (0.72 0.02 0.02) = 0.004% HE1 HIS 122 - QB LEU 98 12.17 +/- 3.09 0.041% * 0.4354% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 18.67 +/- 1.35 0.002% * 0.2694% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 22.86 +/- 1.74 0.000% * 0.6553% (0.33 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 2.87, residual support = 31.0: HN VAL 41 - QB LEU 98 3.99 +/- 0.11 100.000% *100.0000% (0.85 2.87 31.00) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 4.84, residual support = 76.1: O HN LEU 98 - QB LEU 98 3.08 +/- 0.15 100.000% *100.0000% (0.85 4.84 76.15) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 76.1: O HA LEU 98 - HG LEU 98 3.41 +/- 0.17 100.000% *100.0000% (0.69 4.04 76.15) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.83, residual support = 76.1: HN LEU 98 - HG LEU 98 2.39 +/- 0.40 100.000% *100.0000% (0.98 3.83 76.15) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.52, residual support = 24.9: T HA ILE 103 - QD1 LEU 98 2.74 +/- 0.37 98.804% * 89.2323% (0.25 3.52 24.90) = 99.981% kept T HA LEU 104 - QD1 LEU 98 6.20 +/- 0.35 0.807% * 1.5548% (0.76 0.02 6.33) = 0.014% HA ASP- 44 - QD1 LEU 98 8.07 +/- 1.04 0.266% * 0.8364% (0.41 0.02 0.02) = 0.003% HA ASP- 86 - QD1 LEU 98 9.46 +/- 0.40 0.076% * 2.0300% (1.00 0.02 0.02) = 0.002% HA SER 85 - QD1 LEU 98 10.86 +/- 0.58 0.035% * 0.6940% (0.34 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 13.40 +/- 0.91 0.010% * 0.6940% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.45 +/- 1.04 0.002% * 2.0300% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.76 +/- 1.38 0.000% * 2.0165% (0.99 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 24.23 +/- 1.83 0.000% * 0.9121% (0.45 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 8.84 +/- 0.55 53.372% * 33.8723% (0.84 0.02 0.02) = 61.328% kept HE21 GLN 30 - QD1 LEU 98 9.73 +/- 0.55 30.315% * 19.7390% (0.49 0.02 0.02) = 20.299% kept QD PHE 59 - QD1 LEU 98 10.93 +/- 0.72 15.799% * 33.8723% (0.84 0.02 0.02) = 18.154% kept HH2 TRP 49 - QD1 LEU 98 19.22 +/- 0.93 0.515% * 12.5164% (0.31 0.02 0.02) = 0.219% Distance limit 3.87 A violated in 20 structures by 4.07 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.38, residual support = 18.9: T QD1 LEU 104 - HB2 LYS+ 99 2.10 +/- 0.25 99.976% * 97.6993% (0.69 3.38 18.86) = 100.000% kept T QD1 LEU 73 - HB2 LYS+ 99 9.93 +/- 0.66 0.012% * 0.1299% (0.15 0.02 0.02) = 0.000% T QD1 LEU 63 - HB2 LYS+ 99 10.60 +/- 0.78 0.009% * 0.1299% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 15.02 +/- 0.58 0.001% * 0.8403% (1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 14.82 +/- 0.42 0.001% * 0.4768% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.88 +/- 0.54 0.001% * 0.3462% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 16.71 +/- 0.97 0.001% * 0.3776% (0.45 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.83, residual support = 14.7: T QD2 LEU 40 - HB2 LYS+ 99 2.85 +/- 0.65 98.003% * 94.8298% (0.95 1.83 14.66) = 99.981% kept QG2 ILE 103 - HB2 LYS+ 99 6.91 +/- 0.27 1.053% * 1.0903% (1.00 0.02 0.02) = 0.012% QD1 ILE 103 - HB2 LYS+ 99 7.83 +/- 0.69 0.628% * 0.5319% (0.49 0.02 0.02) = 0.004% QD1 LEU 67 - HB2 LYS+ 99 8.20 +/- 0.93 0.247% * 1.0546% (0.97 0.02 0.02) = 0.003% QD2 LEU 71 - HB2 LYS+ 99 10.55 +/- 0.71 0.055% * 0.6628% (0.61 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 14.64 +/- 0.55 0.008% * 0.3373% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 19.42 +/- 0.74 0.002% * 1.0831% (0.99 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 16.67 +/- 0.75 0.004% * 0.4101% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.73, residual support = 171.5: O HN LYS+ 99 - HB2 LYS+ 99 3.11 +/- 0.17 99.734% * 97.8378% (0.31 4.73 171.55) = 99.998% kept HN ASN 35 - HB2 LYS+ 99 9.84 +/- 0.56 0.119% * 1.1188% (0.84 0.02 0.02) = 0.001% HE1 HIS 122 - HB2 LYS+ 99 11.38 +/- 3.55 0.145% * 0.3340% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 20.20 +/- 1.61 0.002% * 0.2067% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 24.30 +/- 2.20 0.001% * 0.5027% (0.38 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.03, residual support = 171.5: O HN LYS+ 99 - HA LYS+ 99 2.88 +/- 0.01 99.528% * 99.1961% (0.80 5.03 171.55) = 99.999% kept HN ASN 35 - HA LYS+ 99 7.20 +/- 0.45 0.439% * 0.1679% (0.34 0.02 0.02) = 0.001% HE1 HIS 122 - HA LYS+ 99 12.73 +/- 3.47 0.031% * 0.3574% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 18.79 +/- 1.56 0.002% * 0.2786% (0.57 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.74, residual support = 39.6: O HN GLU- 100 - HA LYS+ 99 2.19 +/- 0.02 100.000% *100.0000% (0.84 6.74 39.56) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 5.33, residual support = 180.9: O QE LYS+ 99 - HG2 LYS+ 99 2.88 +/- 0.51 39.194% * 81.6535% (0.99 5.58 171.55) = 75.217% kept O QE LYS+ 38 - HG2 LYS+ 38 2.61 +/- 0.48 60.489% * 17.4310% (0.26 4.58 209.31) = 24.781% kept QE LYS+ 38 - HG2 LYS+ 99 7.44 +/- 0.47 0.151% * 0.2793% (0.95 0.02 0.02) = 0.001% QE LYS+ 102 - HG2 LYS+ 99 9.20 +/- 0.98 0.048% * 0.2257% (0.76 0.02 1.13) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 7.90 +/- 0.68 0.082% * 0.0798% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.67 +/- 0.21 0.026% * 0.1007% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.00 +/- 1.68 0.009% * 0.0615% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 16.67 +/- 0.76 0.001% * 0.1108% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 15.61 +/- 0.49 0.002% * 0.0275% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 17.88 +/- 0.40 0.001% * 0.0302% (0.10 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.06, residual support = 171.5: O T HA LYS+ 99 - HG2 LYS+ 99 2.68 +/- 0.23 80.619% * 97.7640% (0.84 7.06 171.55) = 99.958% kept HA LEU 40 - HG2 LYS+ 99 3.62 +/- 0.43 15.074% * 0.1876% (0.57 0.02 14.66) = 0.036% HA ASN 35 - HG2 LYS+ 38 4.64 +/- 0.45 3.486% * 0.0854% (0.26 0.02 0.02) = 0.004% HA ASN 35 - HG2 LYS+ 99 6.38 +/- 0.60 0.556% * 0.3135% (0.95 0.02 0.02) = 0.002% T HA LYS+ 99 - HG2 LYS+ 38 7.49 +/- 0.45 0.187% * 0.0754% (0.23 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.74 +/- 0.25 0.071% * 0.0511% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 17.94 +/- 0.62 0.001% * 0.3307% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 15.71 +/- 0.77 0.002% * 0.1244% (0.38 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 20.43 +/- 1.93 0.001% * 0.1244% (0.38 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 23.42 +/- 0.43 0.000% * 0.3198% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 16.52 +/- 0.96 0.002% * 0.0339% (0.10 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 22.67 +/- 0.48 0.000% * 0.1362% (0.41 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 19.52 +/- 2.64 0.001% * 0.0339% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 24.36 +/- 0.31 0.000% * 0.1613% (0.49 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 23.13 +/- 0.75 0.000% * 0.0901% (0.27 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.67 +/- 0.41 0.000% * 0.0872% (0.26 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 27.30 +/- 0.35 0.000% * 0.0371% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.55 +/- 0.48 0.000% * 0.0440% (0.13 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3097 (4.41, 3.81, 57.72 ppm): 20 chemical-shift based assignments, quality = 0.615, support = 0.0198, residual support = 1.39: HA LEU 40 - HA GLU- 100 6.83 +/- 0.34 12.322% * 11.5542% (0.80 0.02 0.02) = 57.590% kept HA SER 37 - HA GLU- 100 8.38 +/- 0.92 4.198% * 11.0274% (0.76 0.02 0.02) = 18.724% kept HA SER 37 - HA LYS+ 38 5.20 +/- 0.03 60.829% * 0.6663% (0.05 0.02 8.37) = 16.396% kept HA LEU 40 - HA LYS+ 38 6.19 +/- 0.07 21.473% * 0.6982% (0.05 0.02 0.02) = 6.064% kept HA VAL 42 - HA GLU- 100 11.69 +/- 0.39 0.481% * 3.2125% (0.22 0.02 0.02) = 0.625% HA GLU- 15 - HA GLU- 100 17.29 +/- 0.85 0.048% * 13.6497% (0.95 0.02 0.02) = 0.263% HA GLN 17 - HA GLU- 100 19.86 +/- 0.42 0.020% * 11.0274% (0.76 0.02 0.02) = 0.088% HA SER 13 - HA GLU- 100 21.68 +/- 2.29 0.015% * 13.6497% (0.95 0.02 0.02) = 0.085% HA GLU- 15 - HA LYS+ 38 15.04 +/- 0.88 0.113% * 0.8248% (0.06 0.02 0.02) = 0.038% HA THR 46 - HA GLU- 100 23.80 +/- 0.48 0.007% * 12.0525% (0.84 0.02 0.02) = 0.033% HA VAL 42 - HA LYS+ 38 12.16 +/- 0.18 0.373% * 0.1941% (0.01 0.02 0.02) = 0.029% T HA PRO 58 - HA GLU- 100 25.46 +/- 0.31 0.004% * 13.3201% (0.92 0.02 0.02) = 0.024% HA SER 13 - HA LYS+ 38 18.81 +/- 2.40 0.041% * 0.8248% (0.06 0.02 0.02) = 0.014% HA LEU 123 - HA GLU- 100 22.35 +/- 0.63 0.010% * 2.8556% (0.20 0.02 0.02) = 0.011% HA GLN 17 - HA LYS+ 38 18.15 +/- 0.44 0.034% * 0.6663% (0.05 0.02 0.02) = 0.009% HA ILE 56 - HA GLU- 100 25.85 +/- 0.33 0.004% * 1.9528% (0.14 0.02 0.02) = 0.003% T HA PRO 58 - HA LYS+ 38 24.86 +/- 0.33 0.005% * 0.8049% (0.06 0.02 0.02) = 0.002% HA THR 46 - HA LYS+ 38 24.72 +/- 0.28 0.005% * 0.7283% (0.05 0.02 0.02) = 0.002% HA LEU 123 - HA LYS+ 38 21.08 +/- 0.75 0.014% * 0.1726% (0.01 0.02 0.02) = 0.001% HA ILE 56 - HA LYS+ 38 26.12 +/- 0.37 0.004% * 0.1180% (0.01 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.83, residual support = 14.9: O HN GLY 101 - HA GLU- 100 2.94 +/- 0.33 97.627% * 99.9685% (1.00 3.83 14.89) = 99.999% kept HN GLY 101 - HA LYS+ 38 6.12 +/- 0.80 2.373% * 0.0315% (0.06 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 74.5: O HN GLU- 100 - HA GLU- 100 2.24 +/- 0.10 92.191% * 99.9811% (0.84 6.39 74.49) = 99.998% kept HN GLU- 100 - HA LYS+ 38 3.52 +/- 0.53 7.809% * 0.0189% (0.05 0.02 0.02) = 0.002% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.676, support = 0.0194, residual support = 0.0194: T HA LYS+ 33 - HB2 GLU- 100 11.58 +/- 0.73 16.228% * 14.0027% (1.00 0.02 0.02) = 33.733% kept HA VAL 70 - HB2 GLU- 100 12.01 +/- 0.41 13.501% * 11.7220% (0.84 0.02 0.02) = 23.492% kept T HA GLN 32 - HB2 GLU- 100 10.36 +/- 0.82 32.410% * 4.3315% (0.31 0.02 0.02) = 20.839% kept HB2 SER 37 - HB2 GLU- 100 10.28 +/- 0.63 33.463% * 2.7773% (0.20 0.02 0.02) = 13.796% kept T HA GLU- 29 - HB2 GLU- 100 15.74 +/- 0.72 2.570% * 13.7559% (0.98 0.02 0.02) = 5.249% kept HA VAL 18 - HB2 GLU- 100 19.10 +/- 0.40 0.830% * 13.5436% (0.97 0.02 0.02) = 1.668% HB2 SER 82 - HB2 GLU- 100 23.37 +/- 1.03 0.245% * 12.9548% (0.92 0.02 0.02) = 0.471% T HA GLN 116 - HB2 GLU- 100 24.38 +/- 0.74 0.204% * 11.7220% (0.84 0.02 0.02) = 0.354% HA ALA 88 - HB2 GLU- 100 21.28 +/- 0.47 0.453% * 4.7871% (0.34 0.02 0.02) = 0.322% HA SER 48 - HB2 GLU- 100 30.68 +/- 0.36 0.049% * 7.9453% (0.57 0.02 0.02) = 0.058% HD2 PRO 52 - HB2 GLU- 100 30.80 +/- 0.63 0.048% * 2.4578% (0.18 0.02 0.02) = 0.017% Distance limit 3.71 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.455, support = 5.01, residual support = 37.3: HG2 LYS+ 99 - HG2 GLU- 100 3.26 +/- 0.20 67.057% * 87.5680% (0.45 5.27 39.56) = 94.393% kept HG2 LYS+ 38 - HG2 GLU- 100 3.81 +/- 0.52 32.903% * 10.6006% (0.57 0.51 0.02) = 5.607% kept HB2 LEU 31 - HG2 GLU- 100 11.73 +/- 0.85 0.034% * 0.1297% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 17.78 +/- 0.54 0.003% * 0.6642% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 20.82 +/- 0.67 0.001% * 0.7260% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 19.82 +/- 1.04 0.001% * 0.1466% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.80 +/- 0.72 0.000% * 0.1649% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.08, residual support = 39.6: HG2 LYS+ 99 - HG3 GLU- 100 2.24 +/- 0.39 96.424% * 96.7837% (0.45 4.08 39.56) = 99.977% kept HG2 LYS+ 38 - HG3 GLU- 100 4.91 +/- 0.74 3.568% * 0.5992% (0.57 0.02 0.02) = 0.023% HB2 LEU 31 - HG3 GLU- 100 11.77 +/- 0.67 0.006% * 0.1854% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 17.01 +/- 0.41 0.001% * 0.9492% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.19 +/- 0.38 0.000% * 1.0374% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 19.78 +/- 1.13 0.000% * 0.2095% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.67 +/- 0.82 0.000% * 0.2356% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.46, residual support = 74.4: O HA GLU- 100 - HG3 GLU- 100 3.14 +/- 0.40 50.249% * 98.8304% (1.00 4.47 74.49) = 99.912% kept HA LYS+ 38 - HG3 GLU- 100 3.20 +/- 0.71 49.749% * 0.0878% (0.20 0.02 0.02) = 0.088% HA VAL 83 - HG3 GLU- 100 19.31 +/- 0.56 0.001% * 0.4435% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 26.54 +/- 0.47 0.000% * 0.4395% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 28.78 +/- 0.41 0.000% * 0.1988% (0.45 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.965, support = 4.32, residual support = 74.5: HN GLU- 100 - HG3 GLU- 100 2.67 +/- 0.36 100.000% *100.0000% (0.97 4.32 74.49) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.48, residual support = 74.5: HN GLU- 100 - HG2 GLU- 100 3.20 +/- 0.56 100.000% *100.0000% (0.84 6.48 74.49) = 100.000% kept Distance limit 4.51 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 = 0.998, support = 4.65, residual support = 159.3: O HN LYS+ 102 - QB LYS+ 102 2.48 +/- 0.12 99.517% * 98.4465% (1.00 4.65 159.26) = 99.999% kept HN LYS+ 102 - HB VAL 41 7.96 +/- 1.72 0.222% * 0.1901% (0.45 0.02 0.02) = 0.000% HN THR 39 - HB VAL 41 7.23 +/- 0.54 0.175% * 0.1156% (0.27 0.02 0.13) = 0.000% HN THR 39 - QB LYS+ 102 10.40 +/- 1.40 0.024% * 0.2572% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.61 +/- 0.68 0.032% * 0.1839% (0.43 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.06 +/- 1.36 0.009% * 0.4092% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 10.89 +/- 0.64 0.016% * 0.1233% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 13.59 +/- 0.38 0.004% * 0.2743% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.46, residual support = 22.5: HN ILE 103 - QB LYS+ 102 3.34 +/- 0.38 99.599% * 98.9478% (1.00 5.46 22.53) = 99.999% kept HN ILE 103 - HB VAL 41 9.17 +/- 1.40 0.366% * 0.1627% (0.45 0.02 0.02) = 0.001% HN GLN 90 - QB LYS+ 102 18.09 +/- 0.58 0.005% * 0.3426% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 16.34 +/- 1.18 0.009% * 0.1539% (0.43 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 17.17 +/- 0.59 0.006% * 0.1905% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 16.71 +/- 0.91 0.007% * 0.0856% (0.24 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 20.24 +/- 0.41 0.002% * 0.0806% (0.22 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 17.73 +/- 0.45 0.005% * 0.0362% (0.10 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.41, residual support = 159.3: HN LYS+ 102 - HG2 LYS+ 102 3.75 +/- 0.31 96.742% * 99.2098% (0.73 4.41 159.26) = 99.992% kept HN ASP- 105 - HG2 LYS+ 102 8.18 +/- 1.75 3.075% * 0.2327% (0.38 0.02 0.02) = 0.007% HN GLU- 36 - HG2 LYS+ 102 13.80 +/- 1.76 0.049% * 0.3262% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 12.12 +/- 1.53 0.111% * 0.1086% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 15.47 +/- 0.67 0.023% * 0.1227% (0.20 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.564, support = 0.0166, residual support = 0.0166: HB THR 94 - HA ILE 103 12.94 +/- 0.16 20.571% * 8.0503% (0.76 0.02 0.02) = 30.463% kept HA LYS+ 121 - HA ILE 103 14.31 +/- 0.45 11.371% * 7.2359% (0.69 0.02 0.02) = 15.135% kept T QB SER 85 - HA ILE 103 15.43 +/- 0.28 7.195% * 9.4472% (0.90 0.02 0.02) = 12.503% kept HA2 GLY 16 - HA THR 39 13.03 +/- 0.73 20.470% * 3.1212% (0.30 0.02 0.02) = 11.753% kept T QB SER 117 - HA ILE 103 14.25 +/- 0.29 11.514% * 3.5932% (0.34 0.02 0.02) = 7.610% kept HA ALA 120 - HA ILE 103 17.98 +/- 0.29 2.856% * 10.4407% (0.99 0.02 0.02) = 5.486% kept HA LYS+ 65 - HA THR 39 14.81 +/- 0.51 9.225% * 2.9069% (0.28 0.02 0.02) = 4.933% HA LYS+ 121 - HA THR 39 15.95 +/- 0.47 5.903% * 2.3906% (0.23 0.02 0.02) = 2.596% HA LYS+ 65 - HA ILE 103 19.94 +/- 0.34 1.541% * 8.7987% (0.84 0.02 0.02) = 2.494% HA2 GLY 16 - HA ILE 103 20.52 +/- 0.65 1.301% * 9.4472% (0.90 0.02 0.02) = 2.261% HA ALA 120 - HA THR 39 18.87 +/- 0.48 2.146% * 3.4494% (0.33 0.02 0.02) = 1.362% T QB SER 48 - HA ILE 103 22.80 +/- 0.35 0.691% * 9.1375% (0.87 0.02 0.02) = 1.161% HB THR 94 - HA THR 39 20.55 +/- 0.37 1.284% * 2.6597% (0.25 0.02 0.02) = 0.628% T QB SER 85 - HA THR 39 22.64 +/- 0.31 0.721% * 3.1212% (0.30 0.02 0.02) = 0.414% T QB SER 117 - HA THR 39 19.43 +/- 0.34 1.793% * 1.1871% (0.11 0.02 0.02) = 0.391% T HA2 GLY 51 - HA ILE 103 26.99 +/- 0.23 0.250% * 6.3892% (0.61 0.02 0.02) = 0.294% T HD2 PRO 52 - HA ILE 103 23.38 +/- 0.53 0.599% * 2.6267% (0.25 0.02 0.02) = 0.289% T QB SER 48 - HA THR 39 26.41 +/- 0.33 0.285% * 3.0188% (0.29 0.02 0.02) = 0.158% T HA2 GLY 51 - HA THR 39 31.42 +/- 0.28 0.100% * 2.1109% (0.20 0.02 0.02) = 0.039% T HD2 PRO 52 - HA THR 39 28.46 +/- 0.61 0.183% * 0.8678% (0.08 0.02 0.02) = 0.029% Distance limit 3.51 A violated in 20 structures by 6.93 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.97, residual support = 38.7: O HN LEU 104 - HA ILE 103 2.19 +/- 0.01 99.975% * 99.6553% (0.92 6.97 38.68) = 100.000% kept HN PHE 72 - HA THR 39 9.54 +/- 0.40 0.015% * 0.0621% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 10.39 +/- 0.34 0.009% * 0.0945% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.13 +/- 0.27 0.001% * 0.1880% (0.61 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.355, support = 3.42, residual support = 33.8: O HN THR 39 - HA THR 39 2.91 +/- 0.02 95.614% * 30.6411% (0.33 3.39 34.80) = 91.472% kept HN LYS+ 102 - HA ILE 103 4.94 +/- 0.14 4.092% * 66.7350% (0.65 3.74 22.53) = 8.526% kept HN GLU- 36 - HA THR 39 8.57 +/- 0.15 0.148% * 0.1521% (0.28 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 11.35 +/- 0.31 0.028% * 0.5501% (1.00 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 11.67 +/- 0.36 0.024% * 0.5464% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 9.84 +/- 0.90 0.074% * 0.1178% (0.21 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.08 +/- 0.32 0.008% * 0.4605% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.88 +/- 0.50 0.003% * 0.2683% (0.49 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.29 +/- 0.30 0.002% * 0.1817% (0.33 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.12 +/- 0.68 0.002% * 0.1091% (0.20 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.37 +/- 0.38 0.002% * 0.0887% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 18.12 +/- 0.23 0.002% * 0.0851% (0.15 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 18.14 +/- 0.43 0.002% * 0.0281% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.49 +/- 0.56 0.000% * 0.0360% (0.07 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 3.52, residual support = 24.9: T QD1 LEU 98 - HA ILE 103 2.74 +/- 0.37 99.928% * 98.0166% (0.41 3.52 24.90) = 100.000% kept QD1 LEU 98 - HA THR 39 10.15 +/- 0.46 0.053% * 0.1841% (0.14 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.88 +/- 0.45 0.005% * 1.3524% (1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.42 +/- 0.37 0.014% * 0.4468% (0.33 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 6.04: HN ASP- 105 - QG2 ILE 103 2.37 +/- 0.25 99.668% * 97.0565% (0.38 2.86 6.04) = 99.996% kept HN LYS+ 102 - QG2 ILE 103 6.45 +/- 0.15 0.302% * 1.3151% (0.73 0.02 22.53) = 0.004% HD1 TRP 87 - QG2 ILE 103 9.87 +/- 0.30 0.022% * 0.3584% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 103 14.45 +/- 0.31 0.002% * 0.9528% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 12.29 +/- 0.32 0.006% * 0.3172% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.67, residual support = 38.7: HN LEU 104 - QG2 ILE 103 3.11 +/- 0.18 99.984% * 99.9415% (0.90 6.67 38.68) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.39 +/- 0.42 0.016% * 0.0585% (0.18 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.75, residual support = 138.2: O HN ILE 103 - HB ILE 103 2.10 +/- 0.05 99.998% * 99.5005% (1.00 6.75 138.23) = 100.000% kept HN GLN 90 - HB ILE 103 15.28 +/- 0.70 0.001% * 0.2788% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 13.95 +/- 0.38 0.001% * 0.1551% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 19.16 +/- 0.38 0.000% * 0.0656% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 138.2: O T HA ILE 103 - HG12 ILE 103 2.31 +/- 0.26 99.761% * 93.3707% (0.20 5.98 138.23) = 99.998% kept HA LEU 104 - HG12 ILE 103 6.48 +/- 0.24 0.221% * 0.9572% (0.61 0.02 38.68) = 0.002% HA ASP- 86 - HG12 ILE 103 11.62 +/- 0.51 0.009% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.74 +/- 0.75 0.006% * 0.5149% (0.33 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 13.71 +/- 0.40 0.003% * 0.4273% (0.27 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 17.63 +/- 0.51 0.001% * 0.4273% (0.27 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 24.20 +/- 1.37 0.000% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 29.19 +/- 1.87 0.000% * 1.2415% (0.79 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 30.80 +/- 2.45 0.000% * 0.5616% (0.36 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3120 (8.62, 1.82, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.94, residual support = 138.2: HN ILE 103 - HG12 ILE 103 3.13 +/- 0.30 99.961% * 99.5140% (0.80 6.94 138.23) = 100.000% kept HN GLN 90 - HG12 ILE 103 14.01 +/- 0.52 0.015% * 0.2713% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 13.47 +/- 0.36 0.019% * 0.1509% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 17.23 +/- 0.34 0.004% * 0.0639% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.3, residual support = 138.2: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.989% * 98.4088% (0.58 4.30 138.23) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.40 +/- 0.41 0.009% * 0.4812% (0.61 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 10.68 +/- 0.49 0.002% * 0.1751% (0.22 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.57 +/- 0.71 0.000% * 0.1943% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.10 +/- 0.58 0.000% * 0.5042% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.08 +/- 0.91 0.000% * 0.2363% (0.30 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.482, support = 4.77, residual support = 138.2: O T QD1 ILE 103 - HG12 ILE 103 2.14 +/- 0.02 88.864% * 29.4866% (0.39 4.62 138.23) = 77.450% kept O T QG2 ILE 103 - HG12 ILE 103 3.06 +/- 0.19 10.990% * 69.4138% (0.80 5.31 138.23) = 22.549% kept QD2 LEU 40 - HG12 ILE 103 6.57 +/- 0.75 0.138% * 0.2481% (0.76 0.02 0.02) = 0.001% QD1 LEU 67 - HG12 ILE 103 11.55 +/- 0.69 0.004% * 0.2531% (0.77 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.54 +/- 0.57 0.001% * 0.1591% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 12.92 +/- 0.64 0.002% * 0.0984% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.06 +/- 0.80 0.000% * 0.2599% (0.79 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 16.23 +/- 0.61 0.000% * 0.0809% (0.25 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.98, residual support = 24.9: QD1 LEU 98 - HG12 ILE 103 1.99 +/- 0.27 99.999% * 99.7114% (0.72 4.98 24.90) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.69 +/- 0.60 0.001% * 0.2886% (0.52 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.74, support = 4.06, residual support = 138.2: O QD1 ILE 103 - HG13 ILE 103 2.14 +/- 0.02 59.204% * 79.5731% (0.84 3.97 138.23) = 85.557% kept O QG2 ILE 103 - HG13 ILE 103 2.29 +/- 0.17 40.795% * 19.4951% (0.18 4.64 138.23) = 14.443% kept QD2 LEU 71 - HG13 ILE 103 13.97 +/- 0.61 0.001% * 0.3487% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 15.58 +/- 0.35 0.000% * 0.4634% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.58 +/- 0.44 0.000% * 0.1197% (0.25 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.1, residual support = 24.9: QD1 LEU 98 - HG13 ILE 103 2.38 +/- 0.55 99.996% * 99.3186% (0.90 2.10 24.90) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.86 +/- 0.58 0.004% * 0.6814% (0.65 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.535, support = 0.0195, residual support = 0.0195: HD1 TRP 27 - QD1 ILE 103 10.61 +/- 0.68 54.287% * 17.5479% (0.45 0.02 0.02) = 46.861% kept HE21 GLN 30 - QD1 ILE 103 12.49 +/- 0.76 20.255% * 30.1124% (0.77 0.02 0.02) = 30.003% kept QD PHE 59 - QD1 ILE 103 12.32 +/- 0.87 24.090% * 17.5479% (0.45 0.02 0.02) = 20.795% kept HH2 TRP 49 - QD1 ILE 103 19.75 +/- 0.89 1.368% * 34.7918% (0.89 0.02 0.02) = 2.341% Distance limit 4.39 A violated in 20 structures by 5.17 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.506, support = 0.117, residual support = 0.0194: HE3 TRP 87 - QD1 ILE 103 3.61 +/- 0.42 98.858% * 21.0319% (0.52 0.12 0.02) = 96.897% kept HN TRP 87 - QD1 ILE 103 7.82 +/- 0.39 0.999% * 66.3089% (0.67 0.30 0.02) = 3.089% HN ALA 91 - QD1 ILE 103 12.19 +/- 0.65 0.087% * 1.3715% (0.21 0.02 0.02) = 0.006% HD21 ASN 69 - QD1 ILE 103 15.91 +/- 1.66 0.025% * 4.2315% (0.63 0.02 0.02) = 0.005% HN GLN 17 - QD1 ILE 103 17.44 +/- 0.86 0.011% * 5.3435% (0.80 0.02 0.02) = 0.003% HN ALA 61 - QD1 ILE 103 16.13 +/- 0.91 0.019% * 1.7128% (0.26 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 1 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.69, residual support = 138.2: HN ILE 103 - QD1 ILE 103 3.09 +/- 0.73 99.682% * 99.4077% (0.92 5.69 138.23) = 99.999% kept HN GLN 90 - QD1 ILE 103 11.00 +/- 0.51 0.113% * 0.3306% (0.87 0.02 0.02) = 0.000% HN GLY 109 - QD1 ILE 103 10.55 +/- 0.79 0.184% * 0.1839% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 13.93 +/- 0.32 0.022% * 0.0778% (0.21 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 138.2: O HA ILE 103 - HG13 ILE 103 2.93 +/- 0.47 99.001% * 96.6837% (0.73 5.40 138.23) = 99.998% kept HA LEU 104 - HG13 ILE 103 6.64 +/- 0.30 0.860% * 0.1372% (0.28 0.02 38.68) = 0.001% HA ASP- 44 - HG13 ILE 103 10.89 +/- 0.38 0.056% * 0.4424% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 11.39 +/- 0.47 0.045% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 13.05 +/- 0.54 0.021% * 0.4120% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 16.71 +/- 0.48 0.004% * 0.4120% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.86 +/- 0.58 0.011% * 0.1372% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 19.63 +/- 0.37 0.002% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.59 +/- 1.10 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.74 +/- 1.67 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 31.43 +/- 2.15 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.42 +/- 0.36 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 138.2: HN ILE 103 - HG13 ILE 103 4.07 +/- 0.10 99.722% * 99.4603% (1.00 6.25 138.23) = 99.999% kept HN GLN 90 - HG13 ILE 103 12.95 +/- 0.63 0.104% * 0.3012% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 12.04 +/- 0.32 0.155% * 0.1675% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 16.99 +/- 0.31 0.019% * 0.0709% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.32, residual support = 138.2: HN ILE 103 - QG2 ILE 103 3.52 +/- 0.07 99.753% * 99.2349% (0.69 6.32 138.23) = 99.999% kept HN GLY 109 - QG2 ILE 103 10.18 +/- 0.30 0.177% * 0.4410% (0.97 0.02 0.02) = 0.001% HN GLN 90 - QG2 ILE 103 12.02 +/- 0.58 0.068% * 0.2224% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 20.43 +/- 0.93 0.003% * 0.1017% (0.22 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.77, residual support = 22.5: HA LYS+ 102 - HB ILE 103 4.31 +/- 0.10 99.962% * 98.7627% (0.38 4.77 22.53) = 100.000% kept HA ALA 20 - HB ILE 103 20.54 +/- 0.32 0.009% * 1.0189% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.80 +/- 0.29 0.029% * 0.2184% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.82, support = 4.73, residual support = 16.9: T HB2 PHE 97 - HB2 LEU 104 3.41 +/- 0.31 85.282% * 98.7650% (0.82 4.73 16.92) = 99.977% kept QE LYS+ 99 - HB2 LEU 104 4.89 +/- 0.61 13.666% * 0.1102% (0.22 0.02 18.86) = 0.018% QE LYS+ 106 - HB2 LEU 104 8.18 +/- 1.53 1.024% * 0.3962% (0.78 0.02 0.02) = 0.005% HB3 PHE 60 - HB2 LEU 104 13.76 +/- 0.47 0.021% * 0.3208% (0.63 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 16.64 +/- 0.80 0.007% * 0.4078% (0.80 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.47, residual support = 33.0: HN ASP- 105 - HB2 LEU 104 2.94 +/- 0.12 99.997% * 99.8775% (0.82 6.47 33.02) = 100.000% kept HN ALA 88 - HB2 LEU 104 16.37 +/- 0.39 0.003% * 0.1225% (0.33 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 7.38, residual support = 218.0: O HN LEU 104 - HB2 LEU 104 2.37 +/- 0.06 99.995% * 99.3470% (0.36 7.38 217.98) = 100.000% kept HN PHE 72 - HB2 LEU 104 12.45 +/- 0.29 0.005% * 0.6530% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.85, residual support = 218.0: O HN LEU 104 - HB3 LEU 104 3.55 +/- 0.03 99.969% * 99.8086% (0.71 6.85 217.98) = 100.000% kept HN PHE 72 - HB3 LEU 104 13.69 +/- 0.37 0.031% * 0.1914% (0.46 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.42, residual support = 218.0: HN LEU 104 - HG LEU 104 2.78 +/- 0.27 99.989% * 99.8231% (0.92 7.42 217.98) = 100.000% kept HN PHE 72 - HG LEU 104 12.76 +/- 0.83 0.011% * 0.1769% (0.61 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 18.9: HN LYS+ 99 - HG LEU 104 3.18 +/- 0.39 99.801% * 96.3289% (0.98 1.50 18.86) = 99.997% kept HE1 HIS 122 - HG LEU 104 10.77 +/- 3.70 0.187% * 1.3074% (1.00 0.02 0.02) = 0.003% HN GLN 30 - HG LEU 104 15.79 +/- 0.87 0.007% * 0.5875% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 18.20 +/- 0.46 0.003% * 0.4918% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 21.54 +/- 1.65 0.001% * 1.2844% (0.98 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.397, support = 6.85, residual support = 217.9: HN LEU 104 - QD1 LEU 104 4.06 +/- 0.07 87.001% * 98.9349% (0.40 6.85 217.98) = 99.979% kept HN PHE 72 - QD1 LEU 73 5.77 +/- 0.14 10.636% * 0.1291% (0.18 0.02 31.32) = 0.016% HN PHE 72 - QD1 LEU 104 10.61 +/- 0.41 0.280% * 0.7007% (0.96 0.02 0.02) = 0.002% HN PHE 72 - QD1 LEU 63 8.41 +/- 0.38 1.142% * 0.1291% (0.18 0.02 18.96) = 0.002% HN LEU 104 - QD1 LEU 63 9.46 +/- 0.32 0.562% * 0.0532% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 10.11 +/- 0.41 0.380% * 0.0532% (0.07 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.38, residual support = 18.9: T HB2 LYS+ 99 - QD1 LEU 104 2.10 +/- 0.25 99.211% * 97.0666% (0.40 3.38 18.86) = 99.999% kept HB VAL 43 - QD1 LEU 73 5.22 +/- 0.55 0.714% * 0.1355% (0.09 0.02 9.63) = 0.001% T HB VAL 43 - QD1 LEU 104 10.56 +/- 0.51 0.007% * 0.7355% (0.51 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.28 +/- 0.30 0.033% * 0.1355% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 9.93 +/- 0.66 0.012% * 0.1059% (0.07 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.38 +/- 0.55 0.008% * 0.1154% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.60 +/- 0.78 0.009% * 0.1059% (0.07 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 15.83 +/- 0.37 0.001% * 0.6268% (0.43 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 12.83 +/- 0.22 0.002% * 0.1154% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 12.96 +/- 0.50 0.002% * 0.1154% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 20.49 +/- 0.50 0.000% * 0.6268% (0.43 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 17.14 +/- 0.68 0.000% * 0.1154% (0.08 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 18.9: HB2 LYS+ 99 - QD2 LEU 104 2.46 +/- 0.44 93.097% * 97.0073% (0.90 2.00 18.86) = 99.996% kept HB2 LYS+ 99 - QG1 VAL 41 4.64 +/- 0.57 5.135% * 0.0521% (0.05 0.02 0.02) = 0.003% HB3 GLN 17 - QG2 VAL 18 5.13 +/- 0.39 1.429% * 0.0414% (0.04 0.02 51.18) = 0.001% T HB VAL 43 - QD2 LEU 104 10.58 +/- 0.60 0.021% * 1.0439% (0.97 0.02 0.02) = 0.000% T HB VAL 43 - QG2 VAL 18 9.04 +/- 0.82 0.078% * 0.1604% (0.15 0.02 0.02) = 0.000% T HB VAL 43 - QG1 VAL 41 7.25 +/- 0.60 0.223% * 0.0561% (0.05 0.02 2.90) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 13.91 +/- 1.05 0.006% * 0.1491% (0.14 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 19.94 +/- 0.76 0.000% * 0.9985% (0.92 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.74 +/- 0.47 0.002% * 0.1534% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 17.90 +/- 0.63 0.001% * 0.2697% (0.25 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 12.96 +/- 0.63 0.007% * 0.0145% (0.01 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 16.68 +/- 0.45 0.001% * 0.0536% (0.05 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.11, residual support = 40.0: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.859% * 93.3243% (0.72 3.11 40.01) = 99.999% kept QB LYS+ 106 - HB2 ASP- 105 5.33 +/- 0.21 0.131% * 0.7686% (0.93 0.02 20.74) = 0.001% HB ILE 103 - HB2 ASP- 105 8.26 +/- 0.25 0.009% * 0.5386% (0.65 0.02 6.04) = 0.000% HB ILE 56 - HB2 ASP- 105 14.47 +/- 0.35 0.000% * 0.6802% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.39 +/- 0.67 0.000% * 0.5694% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.24 +/- 0.51 0.000% * 0.6802% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 18.86 +/- 0.91 0.000% * 0.7239% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.92 +/- 0.93 0.000% * 0.5073% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 17.52 +/- 0.66 0.000% * 0.4126% (0.50 0.02 0.02) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.80 +/- 0.80 0.000% * 0.2943% (0.36 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.64 +/- 0.40 0.000% * 0.7568% (0.91 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.74 +/- 0.32 0.000% * 0.1746% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 23.18 +/- 0.66 0.000% * 0.5694% (0.69 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.44: T QG2 THR 118 - HB2 ASP- 105 2.99 +/- 0.14 100.000% *100.0000% (0.54 1.50 5.44) = 100.000% kept Distance limit 3.59 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 = 0.566, support = 1.5, residual support = 5.44: T QG2 THR 118 - HB3 ASP- 105 3.34 +/- 0.10 100.000% *100.0000% (0.57 1.50 5.44) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 4.58, residual support = 55.1: HB2 PHE 97 - HB2 ASP- 105 3.47 +/- 0.35 81.502% * 58.3523% (0.89 4.75 60.56) = 86.391% kept QE LYS+ 106 - HB2 ASP- 105 5.91 +/- 1.68 18.204% * 41.1545% (0.85 3.53 20.74) = 13.609% kept QE LYS+ 99 - HB2 ASP- 105 9.34 +/- 0.68 0.236% * 0.0648% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 11.93 +/- 0.58 0.055% * 0.1886% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.60 +/- 0.82 0.004% * 0.2398% (0.87 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.78, residual support = 60.6: T HB2 PHE 97 - HB3 ASP- 105 2.08 +/- 0.22 99.390% * 98.2150% (0.87 3.78 60.56) = 99.998% kept T QE LYS+ 106 - HB3 ASP- 105 6.32 +/- 1.45 0.555% * 0.2462% (0.41 0.02 20.74) = 0.001% QE LYS+ 99 - HB3 ASP- 105 8.54 +/- 0.69 0.038% * 0.4348% (0.73 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 11.01 +/- 1.04 0.010% * 0.1493% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 11.09 +/- 0.85 0.005% * 0.1493% (0.25 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 17.16 +/- 0.61 0.000% * 0.5370% (0.90 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.19 +/- 0.38 0.000% * 0.2685% (0.45 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 40.0: O T HA ASP- 105 - HB3 ASP- 105 3.00 +/- 0.09 99.998% * 99.0793% (0.87 3.00 40.01) = 100.000% kept HA LEU 80 - HB3 ASP- 105 20.59 +/- 0.79 0.001% * 0.3414% (0.45 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 24.02 +/- 0.50 0.000% * 0.4619% (0.61 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 22.31 +/- 0.37 0.001% * 0.1175% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.32, residual support = 40.0: O HN ASP- 105 - HB3 ASP- 105 3.11 +/- 0.12 99.992% * 99.8167% (0.95 4.32 40.01) = 100.000% kept HN ALA 88 - HB3 ASP- 105 15.08 +/- 0.41 0.008% * 0.1833% (0.38 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.6, residual support = 20.7: HN LYS+ 106 - HB3 ASP- 105 3.45 +/- 0.23 99.454% * 99.5128% (0.18 3.60 20.74) = 99.997% kept HN VAL 41 - HB3 ASP- 105 8.33 +/- 0.24 0.546% * 0.4872% (0.15 0.02 0.02) = 0.003% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.5, residual support = 60.6: QD PHE 97 - HB2 ASP- 105 3.61 +/- 0.38 99.799% * 99.3301% (0.87 3.50 60.56) = 99.999% kept HZ3 TRP 87 - HB2 ASP- 105 10.40 +/- 0.54 0.200% * 0.5331% (0.82 0.02 0.02) = 0.001% HE3 TRP 49 - HB2 ASP- 105 25.03 +/- 0.43 0.001% * 0.1368% (0.21 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.56, residual support = 40.0: O HN ASP- 105 - HB2 ASP- 105 3.91 +/- 0.19 99.976% * 99.8262% (0.89 4.56 40.01) = 100.000% kept HN ALA 88 - HB2 ASP- 105 15.71 +/- 0.45 0.024% * 0.1738% (0.36 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 3.73, residual support = 20.7: HN LYS+ 106 - HB2 ASP- 105 2.76 +/- 0.18 99.930% * 99.5302% (0.17 3.73 20.74) = 100.000% kept HN VAL 41 - HB2 ASP- 105 9.76 +/- 0.41 0.070% * 0.4698% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.12, residual support = 2.25: T HA MET 96 - HA LYS+ 106 2.62 +/- 0.32 99.989% * 99.2357% (0.87 1.12 2.25) = 100.000% kept HA PHE 72 - HA LYS+ 106 12.20 +/- 0.36 0.011% * 0.7643% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 4.21, residual support = 11.9: QD PHE 97 - HA LYS+ 106 3.63 +/- 0.18 98.142% * 99.6035% (0.45 4.21 11.91) = 99.992% kept HZ3 TRP 87 - HA LYS+ 106 7.22 +/- 0.51 1.858% * 0.3965% (0.38 0.02 0.02) = 0.008% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.26, residual support = 11.9: HN PHE 97 - HA LYS+ 106 3.12 +/- 0.17 99.847% * 99.2035% (0.90 3.26 11.91) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.48 +/- 0.26 0.131% * 0.6080% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.85 +/- 0.33 0.021% * 0.1885% (0.28 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.18, residual support = 131.0: O HN LYS+ 106 - HA LYS+ 106 2.89 +/- 0.02 100.000% *100.0000% (0.61 5.18 131.03) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.26, residual support = 19.9: O HN VAL 107 - HA LYS+ 106 2.21 +/- 0.01 100.000% * 99.5281% (0.99 4.26 19.86) = 100.000% kept HN GLY 51 - HA LYS+ 106 19.94 +/- 0.41 0.000% * 0.4719% (1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.14, residual support = 131.0: O HN LYS+ 106 - QB LYS+ 106 3.09 +/- 0.26 99.908% * 99.6580% (0.18 5.14 131.03) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.32 +/- 0.50 0.092% * 0.3420% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.27, residual support = 19.9: HN VAL 107 - QB LYS+ 106 3.26 +/- 0.10 99.997% * 99.5296% (0.99 4.27 19.86) = 100.000% kept HN GLY 51 - QB LYS+ 106 18.72 +/- 0.49 0.003% * 0.4704% (1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.76, residual support = 131.0: O T HG3 LYS+ 106 - QB LYS+ 106 2.45 +/- 0.07 99.729% * 95.5931% (0.61 5.76 131.03) = 99.999% kept T QB LEU 98 - QB LYS+ 106 7.24 +/- 0.50 0.165% * 0.3977% (0.73 0.02 0.02) = 0.001% T HG3 LYS+ 102 - QB LYS+ 106 10.08 +/- 1.34 0.037% * 0.4385% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.67 +/- 1.10 0.033% * 0.2252% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 10.73 +/- 0.61 0.015% * 0.4912% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 14.38 +/- 0.81 0.003% * 0.4574% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 14.07 +/- 0.27 0.003% * 0.3977% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 11.24 +/- 0.39 0.011% * 0.0741% (0.14 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.71 +/- 1.10 0.002% * 0.1523% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 15.97 +/- 0.61 0.001% * 0.2455% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 18.64 +/- 0.62 0.001% * 0.5181% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 19.82 +/- 0.51 0.000% * 0.4912% (0.90 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 24.01 +/- 1.36 0.000% * 0.5181% (0.95 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 0.0196, residual support = 0.0196: QG2 VAL 108 - QB LYS+ 106 3.85 +/- 0.21 98.020% * 32.3606% (1.00 0.02 0.02) = 98.103% kept HB2 LEU 104 - QB LYS+ 106 7.59 +/- 0.24 1.815% * 31.7904% (0.98 0.02 0.02) = 1.785% QD1 ILE 119 - QB LYS+ 106 11.65 +/- 0.14 0.132% * 24.7859% (0.76 0.02 0.02) = 0.101% HG3 LYS+ 112 - QB LYS+ 106 14.75 +/- 0.43 0.032% * 11.0630% (0.34 0.02 0.02) = 0.011% Distance limit 3.74 A violated in 12 structures by 0.16 A, eliminated. Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.872, support = 0.02, residual support = 2.5: HG13 ILE 103 - QB LYS+ 106 4.29 +/- 0.59 53.646% * 32.4723% (1.00 0.02 0.02) = 74.098% kept QG2 THR 94 - QB LYS+ 106 4.61 +/- 0.37 34.184% * 9.0486% (0.28 0.02 0.02) = 13.157% kept QG2 VAL 107 - QB LYS+ 106 5.56 +/- 0.11 11.842% * 24.8714% (0.76 0.02 19.86) = 12.528% kept HG2 LYS+ 121 - QB LYS+ 106 10.80 +/- 0.63 0.265% * 17.1224% (0.53 0.02 0.02) = 0.193% HB3 LYS+ 112 - QB LYS+ 106 14.13 +/- 0.27 0.045% * 10.0448% (0.31 0.02 0.02) = 0.019% QB ALA 20 - QB LYS+ 106 16.16 +/- 0.47 0.019% * 6.4405% (0.20 0.02 0.02) = 0.005% Distance limit 3.91 A violated in 8 structures by 0.11 A, eliminated. Peak unassigned. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 4.9, residual support = 101.0: HN LYS+ 81 - QG LYS+ 81 2.30 +/- 0.24 99.925% * 82.0096% (0.13 4.90 101.02) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.81 +/- 0.42 0.020% * 2.4651% (0.98 0.02 0.02) = 0.001% HN THR 23 - QG LYS+ 81 9.19 +/- 0.36 0.027% * 0.6335% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.39 +/- 0.58 0.008% * 1.1802% (0.47 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 11.54 +/- 0.98 0.009% * 0.8635% (0.34 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.68 +/- 0.46 0.003% * 1.3231% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.30 +/- 1.43 0.002% * 1.4950% (0.59 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 14.03 +/- 0.37 0.003% * 0.6817% (0.27 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 17.39 +/- 0.97 0.001% * 1.4428% (0.57 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 18.05 +/- 0.74 0.001% * 1.4238% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 17.96 +/- 0.57 0.001% * 1.1390% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 15.63 +/- 1.12 0.001% * 0.4977% (0.20 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.77 +/- 1.49 0.000% * 0.8025% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.37 +/- 0.63 0.000% * 0.6992% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.38 +/- 1.37 0.000% * 0.4241% (0.17 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 18.68 +/- 0.64 0.000% * 0.3018% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.69 +/- 0.68 0.000% * 2.3790% (0.95 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.68 +/- 0.23 0.000% * 0.2383% (0.09 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.271, support = 0.733, residual support = 1.47: HN GLU- 79 - QG LYS+ 81 3.81 +/- 0.09 99.399% * 80.9596% (0.27 0.73 1.47) = 99.984% kept HN VAL 70 - HG2 LYS+ 33 10.84 +/- 1.28 0.239% * 3.9654% (0.49 0.02 0.02) = 0.012% HN THR 94 - HG2 LYS+ 106 11.70 +/- 1.32 0.176% * 0.9778% (0.12 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 11.21 +/- 0.48 0.161% * 0.7719% (0.09 0.02 0.02) = 0.002% HN GLU- 79 - HG2 LYS+ 33 20.36 +/- 0.37 0.004% * 4.6123% (0.57 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 18.56 +/- 0.74 0.008% * 2.4049% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.68 +/- 1.42 0.006% * 2.7973% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.31 +/- 0.65 0.004% * 1.6122% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.29 +/- 0.30 0.002% * 1.8986% (0.23 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 131.0: O HA LYS+ 106 - HG3 LYS+ 106 2.99 +/- 0.43 99.950% * 99.5647% (0.18 5.66 131.03) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 11.86 +/- 1.41 0.046% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.56 +/- 0.36 0.002% * 0.2236% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 19.82 +/- 0.54 0.002% * 0.1476% (0.07 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 40.9: T HB2 PHE 95 - HB VAL 107 2.31 +/- 0.39 100.000% *100.0000% (0.69 4.31 40.87) = 100.000% kept Distance limit 3.50 A violated in 1 structures by 0.01 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 2.89, residual support = 53.5: O T QG2 VAL 107 - HB VAL 107 2.12 +/- 0.01 99.971% * 98.1982% (0.72 2.89 53.49) = 100.000% kept HG13 ILE 103 - HB VAL 107 9.36 +/- 0.53 0.014% * 0.4429% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 11.66 +/- 0.80 0.004% * 0.6607% (0.70 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 107 9.95 +/- 0.46 0.010% * 0.1355% (0.14 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.68 +/- 0.57 0.001% * 0.4429% (0.47 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.74 +/- 0.61 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.31, residual support = 53.5: O T QG1 VAL 107 - HB VAL 107 2.12 +/- 0.02 99.981% * 98.5399% (0.71 3.31 53.49) = 100.000% kept HD3 LYS+ 112 - HB VAL 107 10.45 +/- 0.90 0.008% * 0.5070% (0.61 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 107 9.95 +/- 0.46 0.010% * 0.1351% (0.16 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.51 +/- 1.37 0.000% * 0.5603% (0.67 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 16.75 +/- 0.79 0.000% * 0.1063% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.74 +/- 0.61 0.000% * 0.1514% (0.18 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.653, support = 0.0194, residual support = 0.883: QD1 LEU 63 - HB VAL 107 6.36 +/- 0.30 50.712% * 18.9779% (0.71 0.02 0.02) = 55.982% kept QD2 LEU 115 - HB VAL 107 6.83 +/- 0.36 33.590% * 17.8728% (0.67 0.02 2.49) = 34.921% kept QD2 LEU 63 - HB VAL 107 8.06 +/- 0.37 12.267% * 8.6803% (0.33 0.02 0.02) = 6.194% kept QD1 LEU 104 - HB VAL 107 11.19 +/- 0.42 1.739% * 13.2994% (0.50 0.02 0.02) = 1.345% QD1 LEU 73 - HB VAL 107 12.21 +/- 0.54 1.050% * 18.9779% (0.71 0.02 0.02) = 1.159% QD2 LEU 80 - HB VAL 107 15.07 +/- 0.73 0.300% * 17.3638% (0.65 0.02 0.02) = 0.303% QG1 VAL 83 - HB VAL 107 14.67 +/- 0.50 0.342% * 4.8278% (0.18 0.02 0.02) = 0.096% Distance limit 4.33 A violated in 20 structures by 1.36 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.85, residual support = 40.9: QD PHE 95 - HB VAL 107 2.93 +/- 0.53 99.986% * 99.8336% (0.63 3.85 40.87) = 100.000% kept HN ALA 47 - HB VAL 107 13.32 +/- 0.60 0.014% * 0.1664% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.323, support = 0.0198, residual support = 2.47: QD PHE 97 - HB VAL 107 4.92 +/- 0.53 99.014% * 54.4328% (0.33 0.02 2.49) = 99.173% kept HZ3 TRP 87 - HB VAL 107 10.80 +/- 0.67 0.986% * 45.5672% (0.27 0.02 0.02) = 0.827% Distance limit 4.13 A violated in 19 structures by 0.79 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 3.33, residual support = 53.5: O HN VAL 107 - HB VAL 107 2.57 +/- 0.26 99.998% * 99.3983% (0.72 3.33 53.49) = 100.000% kept HN GLY 51 - HB VAL 107 16.48 +/- 0.50 0.002% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.24, residual support = 40.9: HN PHE 95 - HB VAL 107 2.31 +/- 0.56 100.000% *100.0000% (0.47 3.24 40.87) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.21, residual support = 53.5: O QG2 VAL 107 - QG1 VAL 107 2.03 +/- 0.05 99.837% * 97.8493% (0.99 3.21 53.49) = 100.000% kept HG2 LYS+ 121 - QG1 VAL 107 7.93 +/- 0.54 0.031% * 0.5942% (0.97 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.05 +/- 0.27 0.026% * 0.3983% (0.65 0.02 0.02) = 0.000% T HG13 ILE 119 - QG1 VAL 107 7.19 +/- 0.35 0.054% * 0.1219% (0.20 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 7.42 +/- 0.20 0.043% * 0.0256% (0.04 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.41 +/- 0.22 0.006% * 0.0947% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.08 +/- 0.29 0.001% * 0.3983% (0.65 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 12.86 +/- 0.56 0.002% * 0.0947% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 15.16 +/- 0.41 0.001% * 0.1450% (0.24 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 15.48 +/- 0.40 0.001% * 0.1078% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 23.02 +/- 0.66 0.000% * 0.1412% (0.23 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 22.18 +/- 0.60 0.000% * 0.0290% (0.05 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): 14 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 53.5: O T HB VAL 107 - QG1 VAL 107 2.12 +/- 0.02 99.790% * 96.7798% (0.65 3.31 53.49) = 100.000% kept QE LYS+ 112 - QG1 VAL 107 7.64 +/- 0.41 0.049% * 0.2252% (0.25 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 8.22 +/- 1.13 0.046% * 0.2142% (0.24 0.02 0.02) = 0.000% HB2 GLN 116 - QG1 VAL 107 7.37 +/- 0.16 0.058% * 0.1582% (0.18 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 24 7.84 +/- 0.43 0.042% * 0.1793% (0.20 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 9.94 +/- 0.33 0.010% * 0.2252% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 16.68 +/- 0.36 0.000% * 0.7545% (0.84 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.09 +/- 0.49 0.000% * 0.9013% (1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 11.75 +/- 0.43 0.004% * 0.0535% (0.06 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.51 +/- 0.74 0.001% * 0.2252% (0.25 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 16.75 +/- 0.79 0.000% * 0.1389% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 15.57 +/- 0.49 0.001% * 0.0535% (0.06 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 20.68 +/- 0.60 0.000% * 0.0535% (0.06 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 25.17 +/- 0.49 0.000% * 0.0376% (0.04 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 2.89, residual support = 53.5: O T HB VAL 107 - QG2 VAL 107 2.12 +/- 0.01 99.812% * 97.1402% (0.65 2.89 53.49) = 100.000% kept T QE LYS+ 112 - QG2 VAL 107 6.68 +/- 0.31 0.106% * 0.2587% (0.25 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 107 7.38 +/- 0.22 0.057% * 0.1817% (0.18 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 8.52 +/- 0.30 0.024% * 0.2587% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 15.80 +/- 0.34 0.001% * 0.8667% (0.84 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.15 +/- 0.62 0.000% * 1.0353% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.64 +/- 0.70 0.000% * 0.2587% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.685, support = 0.746, residual support = 4.12: T QB GLU- 114 - QG2 VAL 107 2.71 +/- 0.51 92.062% * 37.0255% (0.65 0.75 4.60) = 89.031% kept HB2 LYS+ 111 - QG2 VAL 107 4.26 +/- 0.59 7.755% * 54.1472% (0.99 0.72 0.23) = 10.968% kept T HB ILE 119 - QG2 VAL 107 8.24 +/- 0.21 0.165% * 0.2673% (0.18 0.02 0.02) = 0.001% HB2 GLN 17 - QG2 VAL 107 16.68 +/- 0.44 0.002% * 1.5263% (1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 15.36 +/- 0.37 0.004% * 0.8641% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.18 +/- 0.66 0.002% * 1.5263% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.86 +/- 0.34 0.002% * 1.2221% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 17.79 +/- 0.50 0.002% * 0.7429% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.74 +/- 0.52 0.002% * 0.6275% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.50 +/- 0.55 0.003% * 0.2673% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.79 +/- 0.34 0.000% * 1.4438% (0.95 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.25 +/- 0.42 0.001% * 0.3398% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.239, support = 1.09, residual support = 4.51: T QG1 VAL 83 - QG2 VAL 24 2.12 +/- 0.34 93.881% * 2.0015% (0.06 0.59 2.32) = 55.593% kept QD2 LEU 80 - QG2 VAL 24 4.00 +/- 0.51 4.003% * 23.8784% (0.21 1.97 10.01) = 28.276% kept QD2 LEU 115 - QG1 VAL 107 4.87 +/- 0.27 0.781% * 68.2044% (0.92 1.30 2.49) = 15.765% kept T QD1 LEU 63 - QG1 VAL 107 4.85 +/- 0.30 0.940% * 1.1158% (0.98 0.02 0.02) = 0.310% T QD2 LEU 63 - QG1 VAL 107 5.98 +/- 0.25 0.258% * 0.5103% (0.45 0.02 0.02) = 0.039% T QD1 LEU 73 - QG2 VAL 24 6.91 +/- 0.32 0.096% * 0.2652% (0.23 0.02 0.02) = 0.008% T QD1 LEU 104 - QG1 VAL 107 8.62 +/- 0.18 0.028% * 0.7819% (0.69 0.02 0.02) = 0.006% T QD1 LEU 73 - QG1 VAL 107 10.93 +/- 0.34 0.007% * 1.1158% (0.98 0.02 0.02) = 0.002% QD2 LEU 80 - QG1 VAL 107 13.89 +/- 0.70 0.002% * 1.0209% (0.90 0.02 0.02) = 0.001% T QG1 VAL 83 - QG1 VAL 107 13.46 +/- 0.30 0.002% * 0.2838% (0.25 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 24 15.06 +/- 0.43 0.001% * 0.2652% (0.23 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 14.60 +/- 0.54 0.001% * 0.1858% (0.16 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 18.38 +/- 0.50 0.000% * 0.2497% (0.22 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 16.40 +/- 0.61 0.001% * 0.1213% (0.11 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.0197, residual support = 2.45: QD1 LEU 115 - QG2 VAL 107 4.43 +/- 0.30 98.921% * 39.8646% (0.38 0.02 2.49) = 98.381% kept QG1 VAL 75 - QG2 VAL 107 9.66 +/- 0.53 1.079% * 60.1354% (0.57 0.02 0.02) = 1.619% Distance limit 3.96 A violated in 19 structures by 0.47 A, eliminated. Peak unassigned. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 0.0192, residual support = 0.0192: QD1 LEU 98 - QG2 VAL 107 8.45 +/- 0.76 94.864% * 58.0948% (0.90 0.02 0.02) = 96.241% kept QG2 ILE 19 - QG2 VAL 107 13.98 +/- 0.33 5.136% * 41.9052% (0.65 0.02 0.02) = 3.759% Distance limit 3.62 A violated in 20 structures by 4.83 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.31, residual support = 53.5: O T HA VAL 107 - QG2 VAL 107 2.54 +/- 0.14 98.361% * 96.5537% (0.45 3.31 53.49) = 99.992% kept HA LYS+ 111 - QG2 VAL 107 5.09 +/- 0.38 1.587% * 0.4435% (0.34 0.02 0.23) = 0.007% HA PRO 52 - QG2 VAL 107 10.39 +/- 0.28 0.022% * 1.1279% (0.87 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 10.19 +/- 0.71 0.028% * 0.7887% (0.61 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.12 +/- 0.37 0.002% * 1.0861% (0.84 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.438, support = 0.0187, residual support = 6.69: HB VAL 108 - QG1 VAL 107 5.92 +/- 0.14 66.137% * 6.8470% (0.45 0.02 9.35) = 71.495% kept T HB ILE 119 - QG1 VAL 107 7.29 +/- 0.17 19.175% * 3.8082% (0.25 0.02 0.02) = 11.529% kept HB2 PRO 93 - QG1 VAL 107 9.05 +/- 0.33 5.303% * 12.7564% (0.84 0.02 0.02) = 10.679% kept HG2 PRO 58 - QG1 VAL 107 10.73 +/- 0.24 1.890% * 9.8797% (0.65 0.02 0.02) = 2.947% HG3 PRO 52 - QG1 VAL 107 11.68 +/- 0.36 1.139% * 9.8797% (0.65 0.02 0.02) = 1.777% HB2 GLN 30 - QG2 VAL 24 9.16 +/- 0.31 4.939% * 0.9050% (0.06 0.02 0.02) = 0.706% HB2 ARG+ 54 - QG1 VAL 107 14.49 +/- 0.23 0.309% * 8.0351% (0.53 0.02 0.02) = 0.392% HB2 GLN 30 - QG1 VAL 107 15.54 +/- 0.45 0.206% * 3.8082% (0.25 0.02 0.02) = 0.124% HB3 GLU- 100 - QG1 VAL 107 16.17 +/- 0.42 0.163% * 3.0224% (0.20 0.02 0.02) = 0.078% HB2 PRO 93 - QG2 VAL 24 16.38 +/- 0.55 0.151% * 3.0316% (0.20 0.02 0.02) = 0.072% HB2 GLU- 14 - QG1 VAL 107 21.61 +/- 0.80 0.029% * 11.0899% (0.73 0.02 0.02) = 0.051% HB2 GLU- 14 - QG2 VAL 24 17.90 +/- 1.29 0.097% * 2.6356% (0.17 0.02 0.02) = 0.040% HG3 PRO 52 - QG2 VAL 24 18.24 +/- 0.46 0.078% * 2.3479% (0.15 0.02 0.02) = 0.029% HB3 GLU- 100 - QG2 VAL 24 15.22 +/- 0.81 0.244% * 0.7183% (0.05 0.02 0.02) = 0.028% HB VAL 108 - QG2 VAL 24 18.85 +/- 0.67 0.066% * 1.6272% (0.11 0.02 0.02) = 0.017% HG2 MET 11 - QG1 VAL 107 27.05 +/- 2.30 0.008% * 11.6715% (0.76 0.02 0.02) = 0.016% HG2 PRO 58 - QG2 VAL 24 22.96 +/- 0.33 0.020% * 2.3479% (0.15 0.02 0.02) = 0.007% HG2 MET 11 - QG2 VAL 24 24.71 +/- 2.42 0.017% * 2.7738% (0.18 0.02 0.02) = 0.007% HB2 ARG+ 54 - QG2 VAL 24 24.23 +/- 0.48 0.014% * 1.9096% (0.13 0.02 0.02) = 0.004% HB ILE 119 - QG2 VAL 24 23.86 +/- 0.46 0.016% * 0.9050% (0.06 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.9, support = 1.2, residual support = 2.8: HA LEU 115 - QG1 VAL 107 2.92 +/- 0.20 84.311% * 35.7774% (0.90 1.10 2.49) = 85.317% kept HA GLU- 114 - QG1 VAL 107 4.42 +/- 0.32 8.595% * 60.2760% (0.92 1.80 4.60) = 14.653% kept HA ASN 28 - QG2 VAL 24 4.57 +/- 0.20 6.328% * 0.1499% (0.21 0.02 13.16) = 0.027% HA THR 26 - QG2 VAL 24 6.54 +/- 0.11 0.703% * 0.1048% (0.14 0.02 2.66) = 0.002% HA1 GLY 101 - QG1 VAL 107 14.18 +/- 0.77 0.007% * 0.7207% (0.99 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 12.53 +/- 1.93 0.021% * 0.1713% (0.24 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 15.94 +/- 0.24 0.003% * 0.7128% (0.98 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 12.81 +/- 0.18 0.012% * 0.1694% (0.23 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 14.03 +/- 0.32 0.007% * 0.2480% (0.34 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.07 +/- 0.47 0.002% * 0.6308% (0.87 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 14.45 +/- 0.37 0.006% * 0.1813% (0.25 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 19.66 +/- 0.38 0.001% * 0.4410% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 20.43 +/- 0.50 0.001% * 0.1550% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 22.66 +/- 0.50 0.000% * 0.1595% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 22.82 +/- 0.36 0.000% * 0.0589% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 27.91 +/- 0.68 0.000% * 0.0431% (0.06 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 53.5: O T HA VAL 107 - QG1 VAL 107 2.30 +/- 0.13 99.349% * 96.0068% (0.45 3.63 53.49) = 99.998% kept HA TRP 27 - QG2 VAL 24 5.60 +/- 0.17 0.516% * 0.2340% (0.20 0.02 24.66) = 0.001% HA LYS+ 111 - QG1 VAL 107 7.06 +/- 0.31 0.123% * 0.4022% (0.34 0.02 0.23) = 0.001% HA PRO 52 - QG1 VAL 107 12.68 +/- 0.29 0.004% * 1.0227% (0.87 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 12.39 +/- 0.64 0.005% * 0.7151% (0.61 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 15.72 +/- 0.39 0.001% * 0.9848% (0.84 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 15.21 +/- 0.88 0.001% * 0.1700% (0.14 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 17.96 +/- 0.56 0.000% * 0.1256% (0.11 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 21.45 +/- 0.44 0.000% * 0.2431% (0.21 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 22.24 +/- 0.58 0.000% * 0.0956% (0.08 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 22.46 ppm): 8 chemical-shift based assignments, quality = 0.116, support = 2.61, residual support = 24.6: HD1 TRP 27 - QG2 VAL 24 2.47 +/- 0.29 98.219% * 82.0019% (0.12 2.61 24.66) = 99.944% kept QD PHE 59 - QG1 VAL 107 5.08 +/- 0.43 1.645% * 2.6408% (0.49 0.02 0.02) = 0.054% HE21 GLN 30 - QG2 VAL 24 7.93 +/- 0.76 0.128% * 1.0770% (0.20 0.02 0.02) = 0.002% HH2 TRP 49 - QG1 VAL 107 14.64 +/- 0.48 0.003% * 5.2359% (0.97 0.02 0.02) = 0.000% HE21 GLN 30 - QG1 VAL 107 14.87 +/- 0.51 0.003% * 4.5317% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 15.92 +/- 0.44 0.002% * 2.6408% (0.49 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 17.51 +/- 0.40 0.001% * 0.6276% (0.12 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 21.12 +/- 0.46 0.000% * 1.2443% (0.23 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.95, residual support = 40.9: QD PHE 95 - QG2 VAL 107 2.15 +/- 0.30 99.973% * 99.3306% (0.95 2.95 40.87) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.89 +/- 0.29 0.008% * 0.5446% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 9.42 +/- 0.48 0.020% * 0.1248% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 0.75, residual support = 2.49: HN LEU 115 - QG2 VAL 107 3.28 +/- 0.24 95.966% * 96.6245% (0.90 0.75 2.49) = 99.945% kept HN PHE 97 - QG2 VAL 107 7.17 +/- 0.27 1.077% * 2.5767% (0.90 0.02 2.49) = 0.030% HN ASP- 113 - QG2 VAL 107 5.88 +/- 0.36 2.957% * 0.7988% (0.28 0.02 0.02) = 0.025% Distance limit 4.19 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 = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 2.46 +/- 0.33 99.892% * 99.1884% (0.57 2.97 9.35) = 99.999% kept HN VAL 43 - QG2 VAL 107 8.23 +/- 0.31 0.108% * 0.8116% (0.69 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 53.5: HN VAL 107 - QG1 VAL 107 2.91 +/- 0.28 99.989% * 99.1634% (0.99 3.52 53.49) = 100.000% kept HN GLY 51 - QG1 VAL 107 15.19 +/- 0.31 0.005% * 0.5679% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 15.64 +/- 0.56 0.005% * 0.1338% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 19.63 +/- 0.41 0.001% * 0.1350% (0.24 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.679, support = 0.0198, residual support = 0.0198: HN VAL 43 - QG1 VAL 107 7.22 +/- 0.31 95.270% * 80.7980% (0.69 0.02 0.02) = 98.834% kept HN VAL 43 - QG2 VAL 24 11.99 +/- 0.40 4.730% * 19.2020% (0.16 0.02 0.02) = 1.166% Distance limit 3.79 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.2, residual support = 6.47: O HN ALA 110 - HA2 GLY 109 2.66 +/- 0.14 99.950% * 99.1246% (0.99 2.20 6.47) = 100.000% kept HN PHE 45 - HA2 GLY 109 9.45 +/- 0.33 0.050% * 0.8754% (0.97 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.37: O HN GLY 109 - HA2 GLY 109 2.77 +/- 0.06 99.830% * 96.3960% (0.53 2.20 9.37) = 99.997% kept HN GLN 90 - HA2 GLY 109 8.65 +/- 1.01 0.168% * 1.5721% (0.95 0.02 0.02) = 0.003% HN ILE 103 - HA2 GLY 109 18.36 +/- 0.28 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 18.57 +/- 0.59 0.001% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.5: O HN VAL 108 - HB VAL 108 2.41 +/- 0.07 99.996% * 99.3590% (0.57 3.76 60.50) = 100.000% kept HN VAL 43 - HB VAL 108 13.29 +/- 0.26 0.004% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.38: HN GLY 109 - QG1 VAL 108 2.72 +/- 0.25 98.561% * 89.7984% (0.14 3.09 7.39) = 99.940% kept HN GLN 90 - QG1 VAL 108 7.21 +/- 1.49 1.427% * 3.7235% (0.87 0.02 0.02) = 0.060% HN ILE 103 - QG1 VAL 108 13.31 +/- 0.38 0.008% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 15.19 +/- 0.66 0.003% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 22.00 +/- 0.41 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.5: HN VAL 108 - QG1 VAL 108 3.74 +/- 0.03 99.879% * 99.4251% (0.57 4.20 60.50) = 99.999% kept HN VAL 43 - QG1 VAL 108 11.52 +/- 0.38 0.121% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.5: HN VAL 108 - QG2 VAL 108 2.66 +/- 0.14 99.965% * 99.3590% (0.57 3.76 60.50) = 100.000% kept HN VAL 43 - QG2 VAL 108 10.19 +/- 0.47 0.035% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.779, support = 0.0197, residual support = 0.0197: HN SER 117 - QG2 VAL 108 10.31 +/- 0.38 89.774% * 32.6470% (0.80 0.02 0.02) = 90.671% kept HN SER 82 - QG2 VAL 108 15.38 +/- 0.64 8.891% * 28.0060% (0.69 0.02 0.02) = 7.703% kept HN GLY 16 - QG2 VAL 108 20.88 +/- 0.47 1.336% * 39.3470% (0.97 0.02 0.02) = 1.626% Distance limit 4.69 A violated in 20 structures by 5.46 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 16.68 +/- 0.41 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 12.48 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 VAL 108 5.38 +/- 0.32 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 4.37 A violated in 20 structures by 1.01 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.2, residual support = 312.7: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.01 99.748% * 96.1849% (0.69 6.20 312.72) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 111 8.30 +/- 0.64 0.050% * 0.3618% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.59 +/- 0.24 0.185% * 0.0791% (0.18 0.02 25.17) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 12.18 +/- 0.60 0.005% * 0.4509% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 14.09 +/- 0.62 0.002% * 0.4361% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 13.77 +/- 0.59 0.002% * 0.3774% (0.84 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.78 +/- 0.64 0.006% * 0.1127% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.52 +/- 1.04 0.001% * 0.4171% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 19.35 +/- 0.40 0.000% * 0.4429% (0.98 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 20.11 +/- 1.31 0.000% * 0.4053% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 24.57 +/- 0.82 0.000% * 0.3453% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 22.47 +/- 0.60 0.000% * 0.1858% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.08 +/- 1.59 0.000% * 0.0612% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.34 +/- 0.85 0.000% * 0.1395% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 0.583, residual support = 2.62: QG2 VAL 107 - HB3 LYS+ 111 3.30 +/- 0.68 96.557% * 14.0548% (0.76 0.25 0.23) = 90.370% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.41 +/- 0.22 1.733% * 83.0354% (0.31 3.70 25.17) = 9.582% kept QG2 THR 94 - HB3 LYS+ 111 6.71 +/- 0.66 1.661% * 0.4045% (0.28 0.02 0.02) = 0.045% HG13 ILE 103 - HB3 LYS+ 111 14.65 +/- 0.68 0.017% * 1.4518% (1.00 0.02 0.02) = 0.002% T HG2 LYS+ 121 - HB3 LYS+ 111 14.44 +/- 0.56 0.028% * 0.7655% (0.53 0.02 0.02) = 0.001% QB ALA 20 - HB3 LYS+ 111 19.16 +/- 0.50 0.004% * 0.2879% (0.20 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 7 structures by 0.21 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.62, residual support = 312.7: O HA LYS+ 111 - HB3 LYS+ 111 2.98 +/- 0.09 97.811% * 99.7996% (0.97 6.62 312.72) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.84 +/- 0.69 2.160% * 0.0482% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 11.59 +/- 0.33 0.029% * 0.1522% (0.49 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.17, residual support = 312.7: O HN LYS+ 111 - HB3 LYS+ 111 2.35 +/- 0.28 99.975% * 98.7830% (0.73 5.17 312.72) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.96 +/- 0.20 0.022% * 0.1794% (0.34 0.02 2.28) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.85 +/- 0.40 0.002% * 0.1311% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 18.72 +/- 0.71 0.000% * 0.3819% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 31.16 +/- 1.35 0.000% * 0.5247% (1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 312.7: O HN LYS+ 111 - HB2 LYS+ 111 3.45 +/- 0.28 99.449% * 98.7850% (1.00 7.06 312.72) = 100.000% kept HN ILE 56 - HB2 LYS+ 111 10.45 +/- 0.20 0.137% * 0.2343% (0.84 0.02 2.28) = 0.000% HE21 GLN 32 - HG3 GLN 30 10.61 +/- 1.17 0.182% * 0.0409% (0.15 0.02 1.50) = 0.000% HN LEU 63 - HB2 LYS+ 111 15.29 +/- 0.38 0.014% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 10.33 +/- 0.81 0.184% * 0.0087% (0.03 0.02 6.62) = 0.000% HN ALA 84 - HG3 GLN 30 14.73 +/- 1.10 0.022% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 20.28 +/- 0.51 0.003% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.51 +/- 0.72 0.006% * 0.0409% (0.15 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.70 +/- 0.65 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 23.23 +/- 0.60 0.001% * 0.0471% (0.17 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 32.47 +/- 1.42 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 29.02 +/- 1.26 0.000% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.51, residual support = 312.7: HN LYS+ 111 - HG2 LYS+ 111 3.83 +/- 0.09 99.748% * 94.2695% (0.18 6.51 312.72) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 10.87 +/- 0.23 0.196% * 0.8050% (0.49 0.02 2.28) = 0.002% QE PHE 60 - HG2 LYS+ 111 14.97 +/- 0.77 0.030% * 0.5104% (0.31 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 111 17.00 +/- 0.34 0.013% * 1.0031% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.12 +/- 0.75 0.005% * 1.4832% (0.90 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 18.98 +/- 0.70 0.007% * 0.2896% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 28.34 +/- 1.02 0.001% * 1.6392% (0.99 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.53, residual support = 312.7: HN LYS+ 111 - HG3 LYS+ 111 3.35 +/- 0.07 99.569% * 98.0154% (0.65 6.53 312.72) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.44 +/- 0.27 0.205% * 0.4479% (0.97 0.02 2.28) = 0.001% HN LEU 63 - HG2 LYS+ 74 11.52 +/- 1.43 0.085% * 0.0495% (0.11 0.02 0.02) = 0.000% HN LEU 63 - HG3 LYS+ 111 16.55 +/- 0.23 0.007% * 0.4631% (1.00 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 12.15 +/- 0.64 0.047% * 0.0479% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 12.35 +/- 1.00 0.045% * 0.0321% (0.07 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 19.31 +/- 0.59 0.003% * 0.3002% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.95 +/- 0.66 0.013% * 0.0321% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 14.27 +/- 0.45 0.017% * 0.0186% (0.04 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.88 +/- 0.62 0.002% * 0.1742% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 17.35 +/- 0.72 0.006% * 0.0281% (0.06 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 28.82 +/- 0.92 0.000% * 0.2628% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 21.30 +/- 1.22 0.002% * 0.0124% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 32.99 +/- 1.36 0.000% * 0.1157% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.69, residual support = 27.3: HN VAL 75 - HG2 LYS+ 74 3.49 +/- 0.44 99.704% * 92.7726% (0.09 5.69 27.26) = 99.998% kept HN ASP- 78 - HG2 LYS+ 74 9.37 +/- 1.24 0.280% * 0.4034% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 16.85 +/- 0.37 0.010% * 3.0494% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 18.02 +/- 0.44 0.007% * 3.7746% (0.99 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.21: T HB2 LEU 115 - HA LYS+ 112 2.44 +/- 0.29 97.488% * 85.8047% (0.76 0.75 2.21) = 99.964% kept QB GLU- 114 - HA LYS+ 112 5.77 +/- 0.39 1.015% * 2.1741% (0.73 0.02 1.01) = 0.026% HB2 LYS+ 111 - HA LYS+ 112 5.08 +/- 0.10 1.463% * 0.5243% (0.18 0.02 25.17) = 0.009% HG3 PRO 58 - HA LYS+ 112 9.68 +/- 0.25 0.030% * 2.3974% (0.80 0.02 0.02) = 0.001% HB2 LEU 67 - HA LYS+ 112 16.51 +/- 0.60 0.001% * 1.1237% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 21.47 +/- 0.46 0.000% * 2.5971% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 21.47 +/- 0.35 0.000% * 2.3974% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 17.17 +/- 0.74 0.001% * 0.5243% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 20.89 +/- 0.60 0.000% * 0.6666% (0.22 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.29 +/- 0.64 0.000% * 0.6666% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.85 +/- 0.39 0.000% * 1.1237% (0.38 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.22, residual support = 7.38: T QD1 ILE 56 - HA LYS+ 112 3.05 +/- 0.14 99.954% * 95.9137% (0.84 1.22 7.38) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 14.00 +/- 0.59 0.011% * 1.7316% (0.92 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 11.91 +/- 0.38 0.030% * 0.5215% (0.28 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.25 +/- 1.02 0.005% * 1.0620% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.23 +/- 0.66 0.000% * 0.7712% (0.41 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.823, support = 0.02, residual support = 0.166: QD PHE 55 - HA LYS+ 112 4.97 +/- 0.11 55.456% * 27.0710% (0.95 0.02 0.24) = 67.545% kept QE PHE 95 - HA LYS+ 112 5.16 +/- 0.13 44.487% * 16.2019% (0.57 0.02 0.02) = 32.430% kept HE3 TRP 27 - HA LYS+ 112 21.39 +/- 0.60 0.009% * 28.0508% (0.98 0.02 0.02) = 0.011% HN LEU 67 - HA LYS+ 112 16.61 +/- 0.26 0.040% * 5.6634% (0.20 0.02 0.02) = 0.010% HN THR 23 - HA LYS+ 112 25.08 +/- 0.50 0.003% * 15.0563% (0.53 0.02 0.02) = 0.002% HN LYS+ 81 - HA LYS+ 112 24.25 +/- 0.26 0.004% * 7.9567% (0.28 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 20 structures by 0.49 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.73, residual support = 233.7: O HN LYS+ 112 - HA LYS+ 112 2.80 +/- 0.03 99.990% * 99.0291% (0.92 5.73 233.69) = 100.000% kept HN THR 46 - HA LYS+ 112 15.38 +/- 0.24 0.004% * 0.1680% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.45 +/- 0.42 0.005% * 0.1042% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 19.15 +/- 0.25 0.001% * 0.3250% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 36.69 +/- 2.12 0.000% * 0.3738% (1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.23, residual support = 233.7: HN LYS+ 112 - HG2 LYS+ 112 2.97 +/- 0.36 99.995% * 98.9784% (0.41 6.23 233.69) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 16.42 +/- 0.91 0.004% * 0.2385% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 19.33 +/- 1.02 0.001% * 0.5904% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 37.00 +/- 2.32 0.000% * 0.1927% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 0.0193, residual support = 0.0193: QE PHE 59 - HG2 LYS+ 112 7.46 +/- 0.65 41.701% * 30.2011% (0.90 0.02 0.02) = 55.079% kept HN PHE 59 - HG2 LYS+ 112 7.16 +/- 0.73 53.480% * 17.7173% (0.53 0.02 0.02) = 41.439% kept QD PHE 60 - HG2 LYS+ 112 10.88 +/- 0.81 4.329% * 15.0977% (0.45 0.02 0.02) = 2.858% HN LYS+ 66 - HG2 LYS+ 112 15.91 +/- 0.52 0.452% * 31.0863% (0.92 0.02 0.02) = 0.615% HN LYS+ 81 - HG2 LYS+ 112 24.17 +/- 0.89 0.038% * 5.8976% (0.18 0.02 0.02) = 0.010% Distance limit 4.47 A violated in 20 structures by 2.02 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.59, residual support = 233.7: O T QE LYS+ 112 - HG2 LYS+ 112 2.39 +/- 0.22 99.986% * 92.1866% (0.20 4.59 233.69) = 100.000% kept T HB3 ASP- 62 - HG2 LYS+ 112 11.08 +/- 0.67 0.011% * 2.0133% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG2 LYS+ 112 16.87 +/- 0.80 0.001% * 1.3953% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 14.56 +/- 0.99 0.002% * 0.4020% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 24.88 +/- 0.67 0.000% * 1.6967% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 31.63 +/- 1.09 0.000% * 1.3953% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 32.31 +/- 1.38 0.000% * 0.9107% (0.45 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.65, residual support = 233.7: O T QE LYS+ 112 - HG3 LYS+ 112 2.78 +/- 0.32 99.976% * 92.2793% (0.20 4.65 233.69) = 100.000% kept T HB3 ASP- 62 - HG3 LYS+ 112 11.90 +/- 0.60 0.019% * 1.9895% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG3 LYS+ 112 18.42 +/- 0.69 0.001% * 1.3788% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 15.78 +/- 0.70 0.003% * 0.3972% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 26.27 +/- 0.39 0.000% * 1.6766% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 33.07 +/- 0.87 0.000% * 1.3788% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.84 +/- 1.28 0.000% * 0.8999% (0.45 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.27, support = 0.0194, residual support = 0.0194: QE PHE 95 - HG3 LYS+ 112 7.06 +/- 0.42 99.072% * 6.9459% (0.28 0.02 0.02) = 97.242% kept HD1 TRP 49 - HG3 LYS+ 112 17.16 +/- 0.87 0.492% * 24.1093% (0.97 0.02 0.02) = 1.676% HN LEU 67 - HG3 LYS+ 112 18.46 +/- 0.45 0.321% * 17.1603% (0.69 0.02 0.02) = 0.778% HD2 HIS 22 - HG3 LYS+ 112 24.41 +/- 1.82 0.064% * 24.9820% (1.00 0.02 0.02) = 0.227% HN THR 23 - HG3 LYS+ 112 26.33 +/- 0.80 0.038% * 7.7106% (0.31 0.02 0.02) = 0.041% HD21 ASN 35 - HG3 LYS+ 112 31.56 +/- 0.80 0.013% * 19.0919% (0.76 0.02 0.02) = 0.035% Distance limit 4.61 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.94, residual support = 233.7: HN LYS+ 112 - HG3 LYS+ 112 3.36 +/- 0.12 99.993% * 98.9285% (0.41 5.94 233.69) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 20.26 +/- 0.78 0.002% * 0.6193% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 112 17.73 +/- 0.63 0.005% * 0.2501% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 38.10 +/- 2.29 0.000% * 0.2021% (0.25 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.64, residual support = 233.7: O QE LYS+ 112 - HD2 LYS+ 112 2.44 +/- 0.10 99.980% * 90.3440% (0.20 3.64 233.69) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 10.44 +/- 0.92 0.019% * 2.4881% (0.99 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 18.91 +/- 0.71 0.000% * 1.7244% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 16.91 +/- 0.54 0.001% * 0.4968% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.36 +/- 0.53 0.000% * 2.0968% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.23 +/- 1.06 0.000% * 1.7244% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 33.55 +/- 1.73 0.000% * 1.1255% (0.45 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.7, residual support = 233.7: O HG2 LYS+ 112 - HD3 LYS+ 112 2.59 +/- 0.14 99.982% * 99.2484% (0.85 5.70 233.69) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 11.59 +/- 0.95 0.014% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 14.09 +/- 0.71 0.004% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 3.3, residual support = 233.7: O QE LYS+ 112 - HD3 LYS+ 112 2.27 +/- 0.09 99.981% * 89.4571% (0.19 3.30 233.69) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 9.78 +/- 1.14 0.018% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 17.60 +/- 1.01 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 16.14 +/- 1.04 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 26.28 +/- 0.90 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 32.16 +/- 1.47 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 32.25 +/- 1.93 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3224 (0.36, 2.43, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.59, residual support = 233.7: O T HG2 LYS+ 112 - QE LYS+ 112 2.39 +/- 0.22 99.889% * 98.7910% (0.75 4.59 233.69) = 100.000% kept QG1 VAL 42 - QE LYS+ 112 9.94 +/- 0.62 0.021% * 0.4761% (0.83 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.30 +/- 0.52 0.067% * 0.0974% (0.17 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 11.25 +/- 0.52 0.011% * 0.4544% (0.79 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB3 ASP- 62 11.08 +/- 0.67 0.011% * 0.0881% (0.15 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 16.04 +/- 0.35 0.001% * 0.0930% (0.16 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.77, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 1.45, residual support = 7.38: QD1 ILE 56 - QE LYS+ 112 2.04 +/- 0.40 99.822% * 88.7694% (0.44 1.45 7.38) = 99.999% kept QG2 VAL 18 - HB3 ASP- 62 7.59 +/- 0.24 0.103% * 0.1953% (0.07 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 ASP- 62 8.57 +/- 0.30 0.046% * 0.2499% (0.09 0.02 0.02) = 0.000% QG2 VAL 18 - QE LYS+ 112 10.81 +/- 0.73 0.006% * 0.9546% (0.34 0.02 0.02) = 0.000% QG2 THR 46 - QE LYS+ 112 10.93 +/- 0.67 0.006% * 0.7167% (0.26 0.02 0.02) = 0.000% QG1 VAL 43 - QE LYS+ 112 13.19 +/- 0.77 0.002% * 1.5021% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - QE LYS+ 112 14.39 +/- 1.13 0.001% * 1.8593% (0.67 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.65 +/- 0.65 0.004% * 0.3804% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 16.63 +/- 0.61 0.001% * 1.9395% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.22 +/- 0.34 0.003% * 0.3073% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 13.04 +/- 0.71 0.004% * 0.1466% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.21 +/- 0.53 0.001% * 0.3968% (0.14 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 22.20 +/- 0.96 0.000% * 2.1435% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 22.06 +/- 0.76 0.000% * 0.4385% (0.16 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.65, residual support = 233.7: O T HG3 LYS+ 112 - QE LYS+ 112 2.78 +/- 0.32 91.202% * 98.8167% (0.81 4.65 233.69) = 99.992% kept HG LEU 63 - HB3 ASP- 62 4.83 +/- 1.11 8.640% * 0.0809% (0.15 0.02 42.52) = 0.008% HG LEU 63 - QE LYS+ 112 9.07 +/- 1.01 0.106% * 0.3953% (0.75 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 11.13 +/- 0.28 0.026% * 0.1099% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 11.90 +/- 0.60 0.017% * 0.0870% (0.16 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 20.68 +/- 0.60 0.001% * 0.3368% (0.64 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.66 +/- 0.71 0.002% * 0.0680% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 16.03 +/- 0.36 0.003% * 0.0225% (0.04 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 15.98 +/- 0.82 0.003% * 0.0139% (0.03 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 22.12 +/- 0.28 0.000% * 0.0689% (0.13 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 0.0197, residual support = 0.0197: T QG2 VAL 107 - QE LYS+ 112 6.68 +/- 0.31 16.559% * 12.9407% (0.51 0.02 0.02) = 36.498% kept HG13 ILE 119 - HB3 ASP- 62 5.20 +/- 0.70 69.837% * 2.8239% (0.11 0.02 0.02) = 33.590% kept HG13 ILE 119 - QE LYS+ 112 7.19 +/- 0.70 12.021% * 13.8021% (0.54 0.02 0.02) = 28.259% kept HG2 LYS+ 121 - QE LYS+ 112 14.12 +/- 0.65 0.189% * 17.8210% (0.70 0.02 0.02) = 0.573% QB ALA 20 - QE LYS+ 112 15.31 +/- 0.82 0.111% * 21.2883% (0.83 0.02 0.02) = 0.404% QG2 VAL 107 - HB3 ASP- 62 10.79 +/- 0.37 0.855% * 2.6477% (0.10 0.02 0.02) = 0.386% QB ALA 20 - HB3 ASP- 62 14.43 +/- 0.40 0.166% * 4.3556% (0.17 0.02 0.02) = 0.123% HG2 LYS+ 121 - HB3 ASP- 62 14.11 +/- 0.81 0.166% * 3.6462% (0.14 0.02 0.02) = 0.103% HG13 ILE 103 - QE LYS+ 112 17.51 +/- 0.67 0.051% * 4.2223% (0.17 0.02 0.02) = 0.037% HB3 LEU 31 - QE LYS+ 112 23.36 +/- 0.86 0.009% * 12.9407% (0.51 0.02 0.02) = 0.019% HB3 LEU 31 - HB3 ASP- 62 23.04 +/- 0.62 0.009% * 2.6477% (0.10 0.02 0.02) = 0.004% HG13 ILE 103 - HB3 ASP- 62 19.30 +/- 0.72 0.026% * 0.8639% (0.03 0.02 0.02) = 0.004% Distance limit 3.42 A violated in 20 structures by 1.43 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.715, support = 0.234, residual support = 0.233: QD PHE 55 - QE LYS+ 112 3.33 +/- 0.58 86.657% * 67.8464% (0.72 0.24 0.24) = 98.683% kept QE PHE 95 - QE LYS+ 112 5.06 +/- 0.66 11.877% * 6.4653% (0.82 0.02 0.02) = 1.289% QE PHE 95 - HB3 ASP- 62 8.14 +/- 0.37 0.571% * 1.3228% (0.17 0.02 0.02) = 0.013% HN LEU 67 - HB3 ASP- 62 7.53 +/- 0.59 0.794% * 0.8730% (0.11 0.02 0.02) = 0.012% HN LEU 67 - QE LYS+ 112 14.05 +/- 0.75 0.022% * 4.2669% (0.54 0.02 0.02) = 0.002% QD PHE 55 - HB3 ASP- 62 12.03 +/- 0.35 0.052% * 1.1706% (0.15 0.02 0.02) = 0.001% HD1 TRP 49 - QE LYS+ 112 14.95 +/- 0.67 0.012% * 2.0358% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 19.21 +/- 0.81 0.003% * 5.2816% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 21.92 +/- 0.81 0.001% * 6.3655% (0.81 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 20.01 +/- 1.57 0.003% * 1.3053% (0.17 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 19.05 +/- 0.35 0.003% * 1.0806% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.73 +/- 0.41 0.001% * 1.3024% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 21.02 +/- 0.45 0.002% * 0.4165% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 20.35 +/- 1.24 0.002% * 0.2671% (0.03 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 1 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.48, residual support = 21.7: HN GLU- 114 - QB ASP- 113 2.41 +/- 0.16 98.765% * 98.1106% (0.84 3.48 21.67) = 99.992% kept HN GLN 116 - QB ASP- 113 5.22 +/- 0.07 1.010% * 0.6625% (0.98 0.02 1.50) = 0.007% HN THR 118 - QB ASP- 113 6.79 +/- 0.23 0.221% * 0.5412% (0.80 0.02 0.02) = 0.001% HN PHE 60 - QB ASP- 113 12.81 +/- 0.19 0.005% * 0.3827% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 21.39 +/- 0.33 0.000% * 0.3030% (0.45 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.19, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.13 +/- 0.18 99.999% * 99.8882% (0.98 3.19 13.58) = 100.000% kept HN MET 92 - QB ASP- 113 14.49 +/- 0.49 0.001% * 0.1118% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.4, support = 0.0195, residual support = 0.0195: T QG1 ILE 56 - HA ASP- 113 8.88 +/- 0.15 97.795% * 20.6001% (0.41 0.02 0.02) = 97.414% kept HB ILE 89 - HA ASP- 113 19.94 +/- 0.38 0.767% * 46.2556% (0.92 0.02 0.02) = 1.715% T HB3 LYS+ 99 - HA ASP- 113 22.04 +/- 0.50 0.421% * 26.3630% (0.53 0.02 0.02) = 0.537% HB VAL 43 - HA ASP- 113 19.03 +/- 0.46 1.017% * 6.7814% (0.14 0.02 0.02) = 0.333% Distance limit 4.01 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.747, support = 4.52, residual support = 50.1: O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.01 54.924% * 46.7463% (0.84 3.88 40.37) = 79.172% kept O HN GLN 116 - HA LEU 115 3.63 +/- 0.00 12.490% * 49.5526% (0.45 7.61 95.03) = 19.085% kept HN THR 118 - HA LEU 115 3.36 +/- 0.09 20.303% * 2.6480% (0.37 0.50 0.02) = 1.658% HN THR 118 - HA GLU- 114 3.96 +/- 0.17 7.712% * 0.2312% (0.80 0.02 0.38) = 0.055% HN GLN 116 - HA GLU- 114 4.69 +/- 0.05 2.706% * 0.2831% (0.98 0.02 0.02) = 0.024% HN GLU- 114 - HA LEU 115 5.05 +/- 0.07 1.744% * 0.1110% (0.38 0.02 17.35) = 0.006% HN PHE 60 - HA LEU 115 7.98 +/- 0.23 0.113% * 0.0752% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.72 +/- 0.23 0.007% * 0.1635% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.57 +/- 0.30 0.001% * 0.0596% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.21 +/- 0.39 0.000% * 0.1295% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 6.98, residual support = 179.6: O HN LEU 115 - HA LEU 115 2.76 +/- 0.01 81.506% * 39.6645% (0.41 7.51 228.81) = 76.722% kept O HN LEU 115 - HA GLU- 114 3.61 +/- 0.01 16.374% * 59.8967% (0.90 5.22 17.35) = 23.275% kept HN ASP- 113 - HA GLU- 114 5.29 +/- 0.05 1.662% * 0.0711% (0.28 0.02 21.67) = 0.003% HN ASP- 113 - HA LEU 115 6.70 +/- 0.08 0.400% * 0.0327% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.74 +/- 0.23 0.043% * 0.1056% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.65 +/- 0.39 0.015% * 0.2294% (0.90 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.806, support = 3.9, residual support = 40.4: O HN GLU- 114 - QB GLU- 114 2.64 +/- 0.18 94.671% * 98.3120% (0.81 3.90 40.37) = 99.970% kept HN THR 118 - QB GLU- 114 4.58 +/- 0.15 3.663% * 0.4835% (0.77 0.02 0.38) = 0.019% HN GLN 116 - QB GLU- 114 5.19 +/- 0.22 1.644% * 0.5919% (0.95 0.02 0.02) = 0.010% HN PHE 60 - QB GLU- 114 10.81 +/- 0.54 0.020% * 0.3419% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 17.24 +/- 0.53 0.001% * 0.2707% (0.43 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 5.07, residual support = 17.3: HN LEU 115 - QB GLU- 114 3.10 +/- 0.39 94.602% * 99.4858% (0.87 5.07 17.35) = 99.992% kept HN ASP- 113 - QB GLU- 114 5.09 +/- 0.26 5.207% * 0.1217% (0.27 0.02 21.67) = 0.007% HN PHE 97 - QB GLU- 114 8.90 +/- 0.39 0.191% * 0.3925% (0.87 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.68, residual support = 40.4: HN GLU- 114 - QG GLU- 114 1.93 +/- 0.27 99.398% * 98.5891% (0.83 4.68 40.37) = 99.997% kept HN GLN 116 - QG GLU- 114 4.95 +/- 0.71 0.375% * 0.4947% (0.98 0.02 0.02) = 0.002% HN THR 118 - QG GLU- 114 5.48 +/- 0.36 0.222% * 0.4041% (0.80 0.02 0.38) = 0.001% HN PHE 60 - QG GLU- 114 10.46 +/- 1.03 0.004% * 0.2857% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.94 +/- 0.40 0.000% * 0.2263% (0.45 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 5.77, residual support = 17.3: HN LEU 115 - QG GLU- 114 2.56 +/- 1.00 99.814% * 98.5369% (0.45 5.77 17.35) = 99.999% kept HN PHE 97 - QG GLU- 114 9.70 +/- 0.37 0.185% * 0.3416% (0.45 0.02 0.02) = 0.001% HN ASN 35 - QG GLU- 114 22.19 +/- 0.40 0.001% * 0.4008% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 31.44 +/- 1.24 0.000% * 0.7207% (0.94 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.69, residual support = 4.6: QG1 VAL 107 - QG GLU- 114 3.16 +/- 0.17 98.848% * 97.1838% (0.98 1.69 4.60) = 99.990% kept HD3 LYS+ 112 - QG GLU- 114 7.24 +/- 1.10 0.980% * 0.9779% (0.83 0.02 1.01) = 0.010% HG13 ILE 119 - QG GLU- 114 9.30 +/- 0.88 0.166% * 0.2606% (0.22 0.02 0.02) = 0.000% QG1 VAL 24 - QG GLU- 114 19.25 +/- 1.12 0.002% * 1.0807% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.68 +/- 0.53 0.002% * 0.2050% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.42 +/- 0.56 0.001% * 0.2919% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.75, residual support = 4.6: T QG2 VAL 107 - QB GLU- 114 2.71 +/- 0.51 99.761% * 87.3820% (0.59 0.75 4.60) = 99.993% kept HG2 LYS+ 121 - QB GLU- 114 9.14 +/- 0.53 0.108% * 3.2090% (0.81 0.02 0.02) = 0.004% HG13 ILE 119 - QB GLU- 114 9.01 +/- 0.33 0.101% * 2.4853% (0.62 0.02 0.02) = 0.003% HG13 ILE 103 - QB GLU- 114 11.20 +/- 0.33 0.027% * 0.7603% (0.19 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.58 +/- 0.54 0.002% * 3.8333% (0.96 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 19.85 +/- 0.66 0.001% * 2.3302% (0.59 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.32, residual support = 228.8: O T HA LEU 115 - HB3 LEU 115 2.26 +/- 0.18 99.656% * 98.0595% (0.92 6.32 228.81) = 100.000% kept T HA GLU- 114 - HB3 LEU 115 6.38 +/- 0.20 0.267% * 0.1507% (0.45 0.02 17.35) = 0.000% HA ALA 34 - HB3 LEU 40 8.19 +/- 0.35 0.052% * 0.0316% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 115 12.73 +/- 0.26 0.004% * 0.2808% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.78 +/- 0.97 0.010% * 0.0239% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 17.23 +/- 0.43 0.001% * 0.2441% (0.73 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 14.54 +/- 0.34 0.002% * 0.0364% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 14.59 +/- 0.92 0.002% * 0.0286% (0.09 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 15.40 +/- 0.60 0.001% * 0.0373% (0.11 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.57 +/- 0.65 0.000% * 0.2692% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 21.30 +/- 1.06 0.000% * 0.2039% (0.61 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 12.87 +/- 0.29 0.003% * 0.0088% (0.03 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 23.20 +/- 0.95 0.000% * 0.3180% (0.95 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 20.28 +/- 0.59 0.000% * 0.1038% (0.31 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.29 +/- 0.38 0.001% * 0.0177% (0.05 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.10 +/- 0.77 0.000% * 0.0589% (0.18 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.40 +/- 0.77 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.23 +/- 0.60 0.000% * 0.0748% (0.22 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 24.98 +/- 0.68 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 22.80 +/- 0.28 0.000% * 0.0122% (0.04 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.12, residual support = 228.8: O T QD1 LEU 115 - HB3 LEU 115 2.32 +/- 0.09 99.993% * 99.5510% (0.87 6.12 228.81) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.29 +/- 0.71 0.003% * 0.3677% (0.98 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.33 +/- 0.92 0.002% * 0.0431% (0.12 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 14.63 +/- 0.55 0.002% * 0.0382% (0.10 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.32, residual support = 228.8: O T QD2 LEU 115 - HB3 LEU 115 2.47 +/- 0.26 76.556% * 97.3322% (0.45 7.32 228.81) = 99.986% kept QD1 LEU 63 - HB3 LEU 115 5.12 +/- 0.63 1.080% * 0.4749% (0.80 0.02 0.02) = 0.007% QD1 LEU 104 - HB3 LEU 40 3.49 +/- 0.86 21.562% * 0.0155% (0.03 0.02 0.02) = 0.004% QD2 LEU 63 - HB3 LEU 115 6.57 +/- 0.65 0.260% * 0.5475% (0.92 0.02 0.02) = 0.002% QD2 LEU 63 - HB3 LEU 40 7.88 +/- 1.18 0.117% * 0.0642% (0.11 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.53 +/- 0.26 0.232% * 0.0261% (0.04 0.02 18.36) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.46 +/- 0.71 0.063% * 0.0557% (0.09 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.19 +/- 0.54 0.032% * 0.0557% (0.09 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.87 +/- 0.42 0.079% * 0.0155% (0.03 0.02 11.35) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.66 +/- 0.50 0.002% * 0.4749% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 13.50 +/- 0.53 0.003% * 0.2226% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 13.24 +/- 0.52 0.003% * 0.1320% (0.22 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.58 +/- 0.63 0.003% * 0.1320% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.85 +/- 0.82 0.001% * 0.2438% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 16.78 +/- 1.23 0.001% * 0.1320% (0.22 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.22 +/- 0.46 0.004% * 0.0312% (0.05 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.58 +/- 0.87 0.001% * 0.0286% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 16.06 +/- 1.37 0.001% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 8.32, residual support = 95.0: HN GLN 116 - HB3 LEU 115 3.92 +/- 0.38 60.477% * 99.2521% (0.98 8.33 95.03) = 99.930% kept HN THR 118 - HB3 LEU 115 5.34 +/- 0.10 10.072% * 0.1947% (0.80 0.02 0.02) = 0.033% HN GLU- 114 - HB3 LEU 115 5.59 +/- 0.34 7.689% * 0.2031% (0.84 0.02 17.35) = 0.026% HN PHE 60 - HB3 LEU 115 6.57 +/- 0.57 3.449% * 0.1376% (0.57 0.02 0.02) = 0.008% HN LEU 71 - HB3 LEU 40 5.12 +/- 0.89 18.243% * 0.0128% (0.05 0.02 0.02) = 0.004% HN LEU 71 - HB3 LEU 115 17.04 +/- 0.64 0.010% * 0.1090% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.64 +/- 0.28 0.024% * 0.0228% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.73 +/- 0.75 0.022% * 0.0161% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.63 +/- 0.32 0.008% * 0.0280% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 18.90 +/- 0.31 0.005% * 0.0238% (0.10 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.24, residual support = 228.8: O HN LEU 115 - HB3 LEU 115 3.16 +/- 0.26 98.349% * 99.5654% (0.90 7.24 228.81) = 99.999% kept HN ASP- 113 - HB3 LEU 115 6.48 +/- 0.46 1.371% * 0.0852% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 10.74 +/- 0.58 0.075% * 0.2749% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.09 +/- 0.37 0.199% * 0.0322% (0.11 0.02 2.18) = 0.000% HN LEU 115 - HB3 LEU 40 17.11 +/- 0.33 0.004% * 0.0322% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.11 +/- 0.31 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.21: T HA LYS+ 112 - HB2 LEU 115 2.44 +/- 0.29 99.987% * 96.1906% (0.69 0.75 2.21) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.96 +/- 0.37 0.006% * 1.5352% (0.41 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 12.88 +/- 0.40 0.006% * 0.7390% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 24.10 +/- 1.09 0.000% * 1.5352% (0.41 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 6.34: QE PHE 95 - HB2 LEU 115 3.48 +/- 0.28 97.441% * 95.1014% (0.98 1.50 6.34) = 99.969% kept QD PHE 55 - HB2 LEU 115 6.55 +/- 0.26 2.529% * 1.1221% (0.87 0.02 0.02) = 0.031% HN LEU 67 - HB2 LEU 115 15.09 +/- 0.32 0.016% * 0.8369% (0.65 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 19.22 +/- 0.68 0.004% * 1.0359% (0.80 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 17.44 +/- 0.39 0.007% * 0.3993% (0.31 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.22 +/- 0.59 0.001% * 1.2484% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 21.98 +/- 1.75 0.002% * 0.2560% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 7.6, residual support = 95.0: HN GLN 116 - HB2 LEU 115 3.21 +/- 0.27 80.530% * 99.1288% (0.80 7.61 95.03) = 99.962% kept HN GLU- 114 - HB2 LEU 115 4.28 +/- 0.16 15.448% * 0.1110% (0.34 0.02 17.35) = 0.021% HN THR 118 - HB2 LEU 115 5.45 +/- 0.08 3.560% * 0.3190% (0.98 0.02 0.02) = 0.014% HN PHE 60 - HB2 LEU 115 7.80 +/- 0.31 0.462% * 0.3190% (0.98 0.02 0.02) = 0.002% HN GLU- 15 - HB2 LEU 115 24.35 +/- 0.51 0.000% * 0.1222% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.15, residual support = 228.8: O HN LEU 115 - HB2 LEU 115 2.05 +/- 0.12 99.448% * 99.6348% (0.90 7.15 228.81) = 100.000% kept HN ASP- 113 - HB2 LEU 115 4.94 +/- 0.25 0.549% * 0.0864% (0.28 0.02 0.02) = 0.000% HN PHE 97 - HB2 LEU 115 11.59 +/- 0.40 0.003% * 0.2787% (0.90 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.607, support = 6.01, residual support = 72.1: O HN GLN 116 - HA LEU 115 3.63 +/- 0.00 12.486% * 84.4099% (0.82 7.61 95.03) = 62.109% kept O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.01 54.908% * 10.0267% (0.19 3.88 40.37) = 32.443% kept HN THR 118 - HA LEU 115 3.36 +/- 0.09 20.297% * 4.5107% (0.67 0.50 0.02) = 5.395% kept HN THR 118 - HA GLU- 114 3.96 +/- 0.17 7.710% * 0.0496% (0.18 0.02 0.38) = 0.023% HN GLU- 114 - HA LEU 115 5.05 +/- 0.07 1.743% * 0.1891% (0.70 0.02 17.35) = 0.019% HN GLN 116 - HA GLU- 114 4.69 +/- 0.05 2.705% * 0.0607% (0.22 0.02 0.02) = 0.010% HN PHE 60 - HA LEU 115 7.98 +/- 0.23 0.113% * 0.1282% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 10.46 +/- 0.16 0.022% * 0.0719% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 14.54 +/- 0.17 0.003% * 0.1244% (0.46 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.72 +/- 0.23 0.007% * 0.0351% (0.13 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 15.85 +/- 0.27 0.002% * 0.1060% (0.39 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.57 +/- 0.30 0.001% * 0.1015% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 17.66 +/- 0.19 0.001% * 0.1016% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.21 +/- 0.39 0.000% * 0.0278% (0.10 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 24.00 +/- 0.26 0.000% * 0.0569% (0.21 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.722, support = 7.24, residual support = 220.4: O HN LEU 115 - HA LEU 115 2.76 +/- 0.01 81.499% * 83.4702% (0.75 7.51 228.81) = 96.320% kept O HN LEU 115 - HA GLU- 114 3.61 +/- 0.01 16.373% * 15.8714% (0.20 5.22 17.35) = 3.679% HN ASP- 113 - HA GLU- 114 5.29 +/- 0.05 1.662% * 0.0188% (0.06 0.02 21.67) = 0.000% HN ASP- 113 - HA LEU 115 6.70 +/- 0.08 0.400% * 0.0689% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.74 +/- 0.23 0.043% * 0.2222% (0.75 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.65 +/- 0.39 0.015% * 0.0608% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 14.52 +/- 0.27 0.004% * 0.1246% (0.42 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 14.48 +/- 0.22 0.004% * 0.0386% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 20.83 +/- 0.21 0.000% * 0.1246% (0.42 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.41, residual support = 228.8: HN LEU 115 - HG LEU 115 3.49 +/- 0.41 91.413% * 99.4376% (0.78 7.41 228.81) = 99.992% kept HN ASP- 113 - HG LEU 115 5.42 +/- 0.98 7.238% * 0.0832% (0.24 0.02 0.02) = 0.007% HN PHE 97 - HG LEU 40 7.56 +/- 0.39 1.246% * 0.0912% (0.26 0.02 2.18) = 0.001% HN PHE 97 - HG LEU 115 12.95 +/- 0.92 0.084% * 0.2685% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 15.54 +/- 0.42 0.015% * 0.0912% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.55 +/- 0.39 0.004% * 0.0283% (0.08 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 3 structures by 0.04 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 10.41 +/- 0.24 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 20 structures by 6.25 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 1.5, residual support = 6.34: QE PHE 95 - QD1 LEU 115 2.51 +/- 0.45 93.742% * 93.5487% (0.57 1.50 6.34) = 99.852% kept QD PHE 55 - QD1 LEU 115 4.35 +/- 0.31 6.243% * 2.0841% (0.95 0.02 0.02) = 0.148% HN LEU 67 - QD1 LEU 115 11.80 +/- 0.25 0.011% * 0.4360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 16.06 +/- 0.45 0.002% * 2.1595% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 19.01 +/- 0.34 0.001% * 1.1591% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 18.99 +/- 0.43 0.001% * 0.6126% (0.28 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.946, support = 2.95, residual support = 21.1: QD PHE 59 - QD1 LEU 115 2.64 +/- 0.34 99.983% * 98.0717% (0.95 2.95 21.14) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 11.94 +/- 0.52 0.015% * 0.5865% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 16.84 +/- 0.71 0.002% * 0.6776% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 19.27 +/- 0.39 0.001% * 0.6642% (0.95 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 6.34: QD PHE 95 - QD2 LEU 115 4.84 +/- 0.30 99.717% * 75.7271% (0.84 0.02 6.34) = 99.909% kept HN ALA 47 - QD2 LEU 115 13.01 +/- 0.26 0.283% * 24.2729% (0.27 0.02 0.02) = 0.091% Distance limit 3.74 A violated in 20 structures by 1.10 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.89, support = 2.9, residual support = 21.1: QE PHE 59 - QD2 LEU 115 2.78 +/- 0.14 92.932% * 98.3592% (0.89 2.91 21.14) = 99.947% kept HN PHE 59 - QD2 LEU 115 4.39 +/- 0.22 6.680% * 0.7078% (0.93 0.02 21.14) = 0.052% HN HIS 122 - QD2 LEU 115 7.19 +/- 0.13 0.317% * 0.3288% (0.43 0.02 0.02) = 0.001% HN LYS+ 66 - QD2 LEU 115 9.30 +/- 0.16 0.069% * 0.3288% (0.43 0.02 0.02) = 0.000% HH2 TRP 87 - QD2 LEU 115 16.28 +/- 0.50 0.002% * 0.2753% (0.36 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.7: T QD1 ILE 119 - HA GLN 116 2.32 +/- 0.23 99.968% * 97.9068% (0.61 4.00 14.69) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.17 +/- 0.95 0.018% * 0.2753% (0.34 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.94 +/- 0.29 0.004% * 0.3029% (0.38 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 12.13 +/- 0.23 0.006% * 0.1597% (0.20 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.65 +/- 0.28 0.003% * 0.2013% (0.25 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 15.12 +/- 0.21 0.002% * 0.2491% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 19.22 +/- 0.75 0.000% * 0.7635% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 18.50 +/- 0.69 0.000% * 0.1414% (0.18 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 95.0: QD2 LEU 115 - HA GLN 116 2.03 +/- 0.23 99.795% * 98.5636% (0.92 6.31 95.03) = 100.000% kept QD1 LEU 63 - HA GLN 116 6.77 +/- 0.46 0.092% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLN 116 6.76 +/- 0.83 0.112% * 0.1518% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 14.06 +/- 0.31 0.001% * 0.2326% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 17.73 +/- 0.28 0.000% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.79 +/- 0.63 0.000% * 0.3037% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 22.20 +/- 0.30 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.76, residual support = 14.7: HN ILE 119 - HA GLN 116 3.17 +/- 0.10 99.997% * 97.4171% (0.57 2.76 14.69) = 100.000% kept HN CYS 21 - HA GLN 116 22.35 +/- 0.36 0.001% * 1.2041% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 20.90 +/- 0.27 0.001% * 0.4256% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 27.21 +/- 0.37 0.000% * 0.7064% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 26.71 +/- 0.29 0.000% * 0.2469% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.98, support = 6.99, residual support = 111.9: O HN GLN 116 - HA GLN 116 2.74 +/- 0.01 91.681% * 99.2324% (0.98 6.99 111.95) = 99.979% kept HN THR 118 - HA GLN 116 4.13 +/- 0.08 7.880% * 0.2319% (0.80 0.02 0.02) = 0.020% HN GLU- 114 - HA GLN 116 6.85 +/- 0.06 0.376% * 0.2419% (0.84 0.02 0.02) = 0.001% HN PHE 60 - HA GLN 116 9.27 +/- 0.30 0.063% * 0.1640% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 18.92 +/- 0.29 0.001% * 0.1298% (0.45 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 3.34 +/- 0.23 99.779% * 76.9360% (0.49 0.75 1.50) = 99.989% kept HA ILE 56 - HB2 GLN 116 10.09 +/- 0.31 0.152% * 4.0677% (0.97 0.02 0.02) = 0.008% HA LEU 123 - HB2 GLN 116 12.73 +/- 0.30 0.035% * 4.2056% (1.00 0.02 0.02) = 0.002% T HA PRO 58 - HB2 GLN 116 13.26 +/- 0.44 0.029% * 1.7328% (0.41 0.02 0.02) = 0.001% HA LEU 40 - HB2 GLN 116 20.48 +/- 0.29 0.002% * 2.3863% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 GLN 116 22.11 +/- 0.22 0.001% * 3.5206% (0.84 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.50 +/- 0.29 0.000% * 3.9872% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 25.40 +/- 0.50 0.001% * 1.5819% (0.38 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 31.49 +/- 0.91 0.000% * 1.5819% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 6.31, residual support = 95.0: QD2 LEU 115 - HB2 GLN 116 3.93 +/- 0.35 98.351% * 97.2624% (0.45 6.31 95.03) = 99.990% kept QD2 LEU 63 - HB2 GLN 116 9.09 +/- 0.76 0.766% * 0.6351% (0.92 0.02 0.02) = 0.005% QD1 LEU 63 - HB2 GLN 116 8.86 +/- 0.45 0.817% * 0.5509% (0.80 0.02 0.02) = 0.005% QD1 LEU 104 - HB2 GLN 116 15.52 +/- 0.28 0.028% * 0.1532% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.41 +/- 0.31 0.007% * 0.5509% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.86 +/- 0.25 0.012% * 0.2582% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 17.82 +/- 0.37 0.012% * 0.1532% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 22.94 +/- 0.66 0.003% * 0.2829% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 21.86 +/- 1.14 0.004% * 0.1532% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 95.0: QD2 LEU 115 - HG2 GLN 116 2.53 +/- 0.49 99.656% * 98.7354% (1.00 6.66 95.03) = 99.999% kept QD1 LEU 63 - HG2 GLN 116 7.91 +/- 0.54 0.174% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 8.30 +/- 0.87 0.164% * 0.0740% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 15.72 +/- 0.33 0.005% * 0.2660% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 18.57 +/- 0.36 0.001% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 21.99 +/- 0.71 0.000% * 0.2960% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 22.57 +/- 0.48 0.000% * 0.1330% (0.45 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 1 structures by 0.02 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.39, residual support = 111.9: O HE21 GLN 116 - HG2 GLN 116 2.30 +/- 0.24 99.733% * 98.5035% (0.65 4.39 111.95) = 99.999% kept HN ALA 120 - HG2 GLN 116 6.78 +/- 0.54 0.233% * 0.1927% (0.28 0.02 0.02) = 0.000% HN ALA 57 - HG2 GLN 116 9.04 +/- 0.92 0.034% * 0.5032% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 22.79 +/- 2.79 0.000% * 0.6792% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 29.71 +/- 0.70 0.000% * 0.1214% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 7.08, residual support = 111.9: HN GLN 116 - HG2 GLN 116 2.53 +/- 0.40 97.646% * 99.0645% (0.80 7.08 111.95) = 99.993% kept HN THR 118 - HG2 GLN 116 5.76 +/- 0.28 1.773% * 0.3425% (0.98 0.02 0.02) = 0.006% HN GLU- 114 - HG2 GLN 116 6.31 +/- 0.45 0.541% * 0.1192% (0.34 0.02 0.02) = 0.001% HN PHE 60 - HG2 GLN 116 9.51 +/- 0.82 0.040% * 0.3425% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HG2 GLN 116 25.73 +/- 0.59 0.000% * 0.1312% (0.38 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.626, support = 0.0196, residual support = 0.0196: QE PHE 95 - HB2 GLN 116 8.55 +/- 0.26 50.896% * 15.3326% (0.76 0.02 0.02) = 68.983% kept QD PHE 55 - HB2 GLN 116 8.65 +/- 0.29 47.759% * 6.8436% (0.34 0.02 0.02) = 28.892% kept HN LEU 67 - HB2 GLN 116 16.60 +/- 0.34 0.957% * 20.0629% (1.00 0.02 0.02) = 1.698% HD1 TRP 49 - HB2 GLN 116 22.31 +/- 0.48 0.162% * 16.7579% (0.84 0.02 0.02) = 0.240% HD2 HIS 22 - HB2 GLN 116 27.02 +/- 1.64 0.055% * 13.7814% (0.69 0.02 0.02) = 0.067% HN THR 23 - HB2 GLN 116 28.38 +/- 0.42 0.039% * 16.0651% (0.80 0.02 0.02) = 0.055% HE3 TRP 27 - HB2 GLN 116 24.04 +/- 0.54 0.105% * 5.5782% (0.28 0.02 0.02) = 0.052% HD21 ASN 35 - HB2 GLN 116 29.99 +/- 0.72 0.028% * 5.5782% (0.28 0.02 0.02) = 0.014% Distance limit 4.12 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 111.9: O HN GLN 116 - HB2 GLN 116 2.34 +/- 0.10 97.950% * 99.2324% (0.98 6.99 111.95) = 99.995% kept HN THR 118 - HB2 GLN 116 4.89 +/- 0.15 1.236% * 0.2319% (0.80 0.02 0.02) = 0.003% HN GLU- 114 - HB2 GLN 116 5.25 +/- 0.14 0.806% * 0.2419% (0.84 0.02 0.02) = 0.002% HN PHE 60 - HB2 GLN 116 11.46 +/- 0.33 0.007% * 0.1640% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 21.44 +/- 0.27 0.000% * 0.1298% (0.45 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.91, residual support = 29.1: HN SER 117 - HB2 GLN 116 2.68 +/- 0.22 100.000% * 99.5619% (0.98 4.91 29.13) = 100.000% kept HN GLY 16 - HB2 GLN 116 23.31 +/- 0.62 0.000% * 0.3459% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 28.99 +/- 0.28 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.91, residual support = 29.1: O HN SER 117 - HA GLN 116 3.62 +/- 0.01 99.996% * 99.5619% (0.98 4.91 29.13) = 100.000% kept HN GLY 16 - HA GLN 116 20.46 +/- 0.63 0.003% * 0.3459% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 28.22 +/- 0.26 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 1.54, residual support = 5.1: T QB ALA 120 - HA SER 117 3.16 +/- 0.09 98.118% * 94.2027% (0.92 1.54 5.10) = 99.987% kept HG LEU 115 - HA SER 117 7.35 +/- 0.44 0.666% * 1.2268% (0.92 0.02 2.42) = 0.009% HD2 LYS+ 121 - HA SER 117 8.09 +/- 1.32 0.868% * 0.2327% (0.18 0.02 0.02) = 0.002% HB3 LEU 115 - HA SER 117 8.25 +/- 0.21 0.322% * 0.4988% (0.38 0.02 2.42) = 0.002% HG LEU 67 - HA SER 117 14.41 +/- 1.15 0.012% * 0.6469% (0.49 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 17.00 +/- 0.36 0.004% * 1.3289% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 15.97 +/- 0.53 0.006% * 0.4988% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 18.82 +/- 1.09 0.002% * 0.2959% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 21.93 +/- 0.47 0.001% * 0.6992% (0.53 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 24.39 +/- 0.35 0.000% * 0.3695% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.343, support = 1.22, residual support = 9.35: HN ALA 120 - HA SER 117 3.71 +/- 0.07 95.649% * 16.9630% (0.28 1.03 5.10) = 82.308% kept HE21 GLN 116 - HA SER 117 7.59 +/- 1.14 4.316% * 80.7977% (0.65 2.10 29.13) = 17.690% kept HN ALA 57 - HA SER 117 14.02 +/- 0.11 0.033% * 0.8642% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 24.54 +/- 3.05 0.002% * 1.1666% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 28.34 +/- 0.67 0.000% * 0.2084% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.5, residual support = 16.1: O HN SER 117 - HA SER 117 2.76 +/- 0.02 100.000% * 99.4589% (0.57 3.50 16.12) = 100.000% kept HN GLY 16 - HA SER 117 22.84 +/- 0.70 0.000% * 0.3425% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 26.27 +/- 0.29 0.000% * 0.1987% (0.20 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3278 (7.30, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.155, support = 0.0185, residual support = 0.0185: HN LYS+ 81 - QB SER 85 6.17 +/- 0.25 77.789% * 3.4992% (0.12 0.02 0.02) = 66.371% kept QD PHE 55 - QB SER 117 10.73 +/- 0.19 2.885% * 14.4446% (0.49 0.02 0.02) = 10.161% kept QE PHE 95 - QB SER 117 8.88 +/- 0.29 9.013% * 4.5788% (0.15 0.02 0.02) = 10.062% kept HN LYS+ 81 - QB SER 48 10.19 +/- 0.44 4.015% * 5.8981% (0.20 0.02 0.02) = 5.773% kept QD PHE 60 - QB SER 117 12.00 +/- 0.49 1.496% * 12.2000% (0.41 0.02 0.02) = 4.450% HE3 TRP 27 - QB SER 85 12.24 +/- 0.52 1.306% * 2.5923% (0.09 0.02 0.02) = 0.825% QD PHE 60 - QB SER 48 13.24 +/- 0.46 0.845% * 3.1728% (0.11 0.02 0.02) = 0.654% QD PHE 55 - QB SER 48 14.30 +/- 0.20 0.511% * 3.7566% (0.13 0.02 0.02) = 0.468% HE3 TRP 27 - QB SER 48 15.14 +/- 0.68 0.376% * 4.3694% (0.15 0.02 0.02) = 0.401% QE PHE 95 - QB SER 48 12.85 +/- 0.28 0.971% * 1.1908% (0.04 0.02 0.02) = 0.282% HE3 TRP 27 - QB SER 117 20.87 +/- 0.47 0.053% * 16.8009% (0.57 0.02 0.02) = 0.218% QD PHE 60 - QB SER 85 15.86 +/- 0.37 0.274% * 1.8824% (0.06 0.02 0.02) = 0.126% HN LYS+ 81 - QB SER 117 24.87 +/- 0.36 0.018% * 22.6789% (0.76 0.02 0.02) = 0.102% QE PHE 95 - QB SER 85 15.13 +/- 0.40 0.366% * 0.7065% (0.02 0.02 0.02) = 0.063% QD PHE 55 - QB SER 85 19.47 +/- 0.63 0.082% * 2.2287% (0.08 0.02 0.02) = 0.045% Distance limit 4.22 A violated in 20 structures by 1.76 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.64, residual support = 36.0: O T QG2 THR 118 - HB THR 118 2.17 +/- 0.01 100.000% *100.0000% (0.98 3.64 36.01) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 1.09, residual support = 5.3: QG1 VAL 107 - HB THR 118 3.34 +/- 0.11 93.169% * 40.5672% (0.98 0.75 2.50) = 91.190% kept HG13 ILE 119 - HB THR 118 5.30 +/- 0.33 6.396% * 57.0237% (0.22 4.64 34.32) = 8.800% kept HD3 LYS+ 112 - HB THR 118 8.37 +/- 0.81 0.430% * 0.9218% (0.84 0.02 0.02) = 0.010% QG1 VAL 24 - HB THR 118 21.50 +/- 1.04 0.001% * 1.0188% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.66 +/- 0.44 0.002% * 0.2752% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.57 +/- 0.47 0.002% * 0.1933% (0.18 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.448, support = 1.92, residual support = 5.94: QE PHE 59 - HB THR 118 3.34 +/- 0.25 98.131% * 94.2570% (0.45 1.92 5.94) = 99.960% kept HN HIS 122 - HB THR 118 6.68 +/- 0.14 1.661% * 2.0190% (0.92 0.02 1.23) = 0.036% HN PHE 59 - HB THR 118 9.47 +/- 0.18 0.200% * 1.8269% (0.84 0.02 5.94) = 0.004% HH2 TRP 87 - HB THR 118 16.23 +/- 0.57 0.008% * 1.8972% (0.87 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.79, residual support = 36.0: O HN THR 118 - HB THR 118 2.30 +/- 0.02 98.828% * 98.6730% (0.98 3.79 36.01) = 99.995% kept HN GLN 116 - HB THR 118 5.00 +/- 0.08 0.950% * 0.4255% (0.80 0.02 0.02) = 0.004% HN GLU- 114 - HB THR 118 6.53 +/- 0.20 0.194% * 0.1813% (0.34 0.02 0.38) = 0.000% HN PHE 60 - HB THR 118 9.02 +/- 0.28 0.028% * 0.5208% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 22.60 +/- 0.53 0.000% * 0.1994% (0.38 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 67.42 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.51, residual support = 36.0: O T QG2 THR 118 - HA THR 118 2.42 +/- 0.05 100.000% *100.0000% (0.14 3.51 36.01) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 0.0189, residual support = 2.36: QG1 VAL 107 - HA THR 118 5.08 +/- 0.22 82.133% * 28.9511% (0.88 0.02 2.50) = 94.551% kept T HG13 ILE 119 - HA THR 118 6.64 +/- 0.20 16.760% * 6.5757% (0.20 0.02 34.32) = 4.382% HD3 LYS+ 112 - HA THR 118 10.58 +/- 0.66 1.069% * 24.6705% (0.75 0.02 0.02) = 1.049% QG1 VAL 24 - HA THR 118 23.03 +/- 1.02 0.010% * 27.2651% (0.83 0.02 0.02) = 0.011% HB3 LEU 31 - HA THR 118 21.40 +/- 0.47 0.015% * 7.3649% (0.22 0.02 0.02) = 0.004% QG2 VAL 24 - HA THR 118 21.89 +/- 0.47 0.013% * 5.1727% (0.16 0.02 0.02) = 0.003% Distance limit 3.80 A violated in 20 structures by 1.27 A, eliminated. Peak unassigned. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 1.93, residual support = 6.62: HD2 LYS+ 121 - HA THR 118 4.19 +/- 1.07 22.858% * 76.5379% (0.89 1.90 6.62) = 53.261% kept T HB3 LYS+ 121 - HA THR 118 2.78 +/- 0.60 77.063% * 19.9216% (0.22 1.96 6.62) = 46.738% kept QD LYS+ 66 - HA THR 118 11.59 +/- 0.51 0.018% * 0.5905% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 10.55 +/- 0.29 0.030% * 0.1424% (0.16 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 11.84 +/- 0.25 0.015% * 0.2028% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.50 +/- 0.37 0.011% * 0.1810% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.94 +/- 0.81 0.002% * 0.8132% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.87 +/- 0.53 0.001% * 0.6792% (0.75 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 21.11 +/- 0.39 0.000% * 0.8060% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 18.10 +/- 0.55 0.001% * 0.1255% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.674, support = 0.0197, residual support = 33.8: T HB ILE 119 - HA THR 118 5.55 +/- 0.05 98.223% * 11.7350% (0.69 0.02 34.32) = 98.376% kept HB VAL 108 - HA THR 118 12.14 +/- 0.36 0.915% * 14.5256% (0.85 0.02 0.02) = 1.134% HB2 PRO 93 - HA THR 118 15.86 +/- 0.41 0.183% * 14.5256% (0.85 0.02 0.02) = 0.227% HG2 PRO 58 - HA THR 118 14.06 +/- 0.21 0.375% * 2.6892% (0.16 0.02 0.02) = 0.086% HB2 ARG+ 54 - HA THR 118 20.45 +/- 0.29 0.039% * 15.0514% (0.88 0.02 0.02) = 0.051% HB3 GLU- 100 - HA THR 118 19.71 +/- 0.61 0.050% * 10.5478% (0.62 0.02 0.02) = 0.045% HB2 GLN 30 - HA THR 118 21.09 +/- 0.57 0.033% * 11.7350% (0.69 0.02 0.02) = 0.033% HB3 PRO 68 - HA THR 118 18.02 +/- 0.60 0.087% * 2.3693% (0.14 0.02 0.02) = 0.018% HG3 PRO 52 - HA THR 118 19.00 +/- 0.40 0.062% * 2.6892% (0.16 0.02 0.02) = 0.014% HG3 GLN 30 - HA THR 118 22.96 +/- 0.61 0.020% * 6.8843% (0.40 0.02 0.02) = 0.012% HB2 GLU- 14 - HA THR 118 26.62 +/- 0.97 0.008% * 3.4187% (0.20 0.02 0.02) = 0.002% HG2 MET 11 - HA THR 118 31.79 +/- 3.18 0.003% * 3.8289% (0.22 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.395, support = 0.0196, residual support = 33.7: T HG12 ILE 119 - HA THR 118 5.74 +/- 0.17 99.060% * 7.5582% (0.40 0.02 34.32) = 98.133% kept HB2 ASP- 44 - HA THR 118 14.29 +/- 0.39 0.425% * 15.9474% (0.85 0.02 0.02) = 0.889% HB3 PHE 72 - HA THR 118 15.17 +/- 0.53 0.302% * 14.6235% (0.78 0.02 0.02) = 0.579% QG GLN 90 - HA THR 118 18.74 +/- 1.47 0.096% * 13.4992% (0.72 0.02 0.02) = 0.169% QG GLU- 15 - HA THR 118 19.26 +/- 1.16 0.077% * 16.7092% (0.89 0.02 0.02) = 0.168% QG GLU- 14 - HA THR 118 23.33 +/- 0.87 0.023% * 15.5623% (0.83 0.02 0.02) = 0.047% QB MET 11 - HA THR 118 28.50 +/- 2.20 0.007% * 13.4992% (0.72 0.02 0.02) = 0.013% HB2 GLU- 29 - HA THR 118 26.54 +/- 0.55 0.010% * 2.6012% (0.14 0.02 0.02) = 0.004% Distance limit 4.19 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.14, residual support = 36.0: O T HB THR 118 - HA THR 118 3.06 +/- 0.00 99.930% * 98.8006% (0.72 3.14 36.01) = 100.000% kept HA PHE 60 - HA THR 118 10.50 +/- 0.41 0.063% * 0.1378% (0.16 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 17.59 +/- 0.65 0.003% * 0.3234% (0.37 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 18.33 +/- 0.38 0.002% * 0.2187% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.16 +/- 0.69 0.001% * 0.3234% (0.37 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.74 +/- 1.49 0.000% * 0.1961% (0.22 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.845, support = 0.0199, residual support = 5.91: QD PHE 59 - HA THR 118 7.38 +/- 0.13 99.581% * 25.6201% (0.85 0.02 5.94) = 99.592% kept HE21 GLN 30 - HA THR 118 21.06 +/- 0.62 0.190% * 26.1376% (0.87 0.02 0.02) = 0.194% HH2 TRP 49 - HA THR 118 22.50 +/- 0.60 0.127% * 22.6222% (0.75 0.02 0.02) = 0.112% HD1 TRP 27 - HA THR 118 23.30 +/- 0.49 0.102% * 25.6201% (0.85 0.02 0.02) = 0.102% Distance limit 3.79 A violated in 20 structures by 3.59 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.95 +/- 0.15 99.807% * 43.4534% (0.47 0.02 0.02) = 99.866% kept HZ2 TRP 49 - HA THR 118 21.67 +/- 0.52 0.111% * 40.2018% (0.44 0.02 0.02) = 0.103% HE21 GLN 17 - HA THR 118 22.84 +/- 0.87 0.082% * 16.3448% (0.18 0.02 0.02) = 0.031% Distance limit 4.21 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.92, residual support = 34.3: O HN ILE 119 - HA THR 118 3.54 +/- 0.01 99.991% * 98.7799% (0.51 5.92 34.32) = 100.000% kept HN CYS 21 - HA THR 118 21.89 +/- 0.38 0.002% * 0.5688% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 18.96 +/- 0.46 0.004% * 0.2010% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 23.72 +/- 0.33 0.001% * 0.3337% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 22.51 +/- 0.30 0.002% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.66, residual support = 36.0: O HN THR 118 - HA THR 118 2.87 +/- 0.01 99.414% * 98.1267% (0.51 3.66 36.01) = 99.998% kept HN GLN 116 - HA THR 118 6.81 +/- 0.04 0.563% * 0.2925% (0.28 0.02 0.02) = 0.002% HN PHE 60 - HA THR 118 11.68 +/- 0.28 0.022% * 0.7588% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 23.64 +/- 0.65 0.000% * 0.8220% (0.78 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 68.07 ppm): 7 chemical-shift based assignments, quality = 0.404, support = 3.46, residual support = 35.7: O T HA THR 118 - HB THR 118 3.06 +/- 0.00 90.235% * 31.2161% (0.38 3.14 36.01) = 81.116% kept HA ILE 119 - HB THR 118 4.44 +/- 0.03 9.693% * 67.6536% (0.53 4.85 34.32) = 18.884% kept HD3 PRO 58 - HB THR 118 11.05 +/- 0.17 0.041% * 0.2581% (0.49 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.89 +/- 0.34 0.027% * 0.0818% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.19 +/- 0.27 0.002% * 0.4052% (0.76 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 17.99 +/- 0.31 0.002% * 0.1474% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 23.16 +/- 0.41 0.000% * 0.2377% (0.45 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.519, support = 2.33, residual support = 5.66: QG1 VAL 107 - QG2 THR 118 2.83 +/- 0.18 96.594% * 23.2578% (0.51 2.00 2.50) = 90.044% kept HG13 ILE 119 - QG2 THR 118 5.03 +/- 0.24 3.286% * 75.5876% (0.62 5.36 34.32) = 9.954% kept HD3 LYS+ 112 - QG2 THR 118 8.91 +/- 0.72 0.109% * 0.3965% (0.87 0.02 0.02) = 0.002% HB3 LEU 31 - QG2 THR 118 15.57 +/- 0.36 0.004% * 0.2983% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 17.12 +/- 0.85 0.002% * 0.3684% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 14.42 +/- 0.25 0.006% * 0.0915% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 20.84 ppm): 13 chemical-shift based assignments, quality = 0.249, support = 1.5, residual support = 5.43: T HB3 ASP- 105 - QG2 THR 118 3.34 +/- 0.10 97.661% * 74.7365% (0.25 1.50 5.44) = 99.935% kept QB LYS+ 106 - QG2 THR 118 6.46 +/- 0.10 1.894% * 2.0291% (0.51 0.02 2.21) = 0.053% HB ILE 56 - QG2 THR 118 10.29 +/- 0.29 0.119% * 3.3903% (0.85 0.02 0.02) = 0.006% HB3 PRO 58 - QG2 THR 118 11.00 +/- 0.20 0.079% * 2.4619% (0.62 0.02 0.02) = 0.003% HB ILE 103 - QG2 THR 118 9.81 +/- 0.26 0.155% * 0.7979% (0.20 0.02 0.02) = 0.002% HB2 MET 92 - QG2 THR 118 13.79 +/- 0.53 0.021% * 3.1089% (0.78 0.02 0.02) = 0.001% HB3 GLN 30 - QG2 THR 118 15.28 +/- 0.45 0.011% * 3.4588% (0.87 0.02 0.02) = 0.001% HB3 LYS+ 38 - QG2 THR 118 15.68 +/- 0.45 0.009% * 3.5760% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 13.34 +/- 0.68 0.026% * 0.7093% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.85 +/- 0.33 0.009% * 1.3451% (0.34 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 16.52 +/- 0.81 0.007% * 1.6068% (0.40 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 18.01 +/- 0.37 0.004% * 1.8856% (0.47 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 17.30 +/- 0.53 0.005% * 0.8937% (0.22 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.609, support = 2.74, residual support = 15.3: T HB2 ASP- 105 - QG2 THR 118 2.99 +/- 0.14 91.173% * 15.2668% (0.51 1.50 5.44) = 65.999% kept HG12 ILE 119 - QG2 THR 118 4.46 +/- 0.09 8.632% * 83.0650% (0.80 5.15 34.32) = 33.999% kept HB2 ASP- 44 - QG2 THR 118 9.47 +/- 0.35 0.096% * 0.1349% (0.34 0.02 0.02) = 0.001% HB3 PHE 72 - QG2 THR 118 10.29 +/- 0.45 0.058% * 0.1750% (0.44 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 13.92 +/- 1.02 0.011% * 0.2036% (0.51 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 14.78 +/- 0.54 0.007% * 0.3319% (0.83 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.30 +/- 0.94 0.008% * 0.1000% (0.25 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 14.12 +/- 0.35 0.008% * 0.1000% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.64 +/- 0.44 0.001% * 0.3524% (0.88 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.60 +/- 0.71 0.002% * 0.1478% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 17.13 +/- 0.47 0.003% * 0.1226% (0.31 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.352, support = 3.66, residual support = 35.8: O T HA THR 118 - QG2 THR 118 2.42 +/- 0.05 93.700% * 33.8168% (0.34 3.51 36.01) = 88.592% kept T HA ILE 119 - QG2 THR 118 3.80 +/- 0.03 6.269% * 65.0875% (0.47 4.81 34.32) = 11.408% kept HD3 PRO 58 - QG2 THR 118 10.37 +/- 0.19 0.015% * 0.2502% (0.44 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.86 +/- 0.30 0.012% * 0.0793% (0.14 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.64 +/- 0.29 0.002% * 0.3928% (0.69 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 14.40 +/- 0.31 0.002% * 0.1429% (0.25 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 20.23 +/- 0.35 0.000% * 0.2304% (0.40 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.64, residual support = 36.0: O T HB THR 118 - QG2 THR 118 2.17 +/- 0.01 99.874% * 98.9648% (0.72 3.64 36.01) = 100.000% kept HA PHE 60 - QG2 THR 118 6.71 +/- 0.36 0.120% * 0.1189% (0.16 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 12.76 +/- 0.50 0.002% * 0.2791% (0.37 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.40 +/- 0.30 0.002% * 0.1888% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 15.75 +/- 0.56 0.001% * 0.2791% (0.37 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 19.01 +/- 1.24 0.000% * 0.1693% (0.22 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 0.0199, residual support = 1.22: HD2 HIS 122 - QG2 THR 118 3.47 +/- 0.20 99.522% * 35.9169% (0.90 0.02 1.23) = 99.660% kept HE22 GLN 116 - QG2 THR 118 9.46 +/- 0.53 0.257% * 35.8372% (0.89 0.02 0.02) = 0.257% QD PHE 45 - QG2 THR 118 9.84 +/- 0.33 0.216% * 13.4800% (0.34 0.02 0.02) = 0.081% HE22 GLN 17 - QG2 THR 118 18.09 +/- 0.65 0.005% * 14.7659% (0.37 0.02 0.02) = 0.002% Distance limit 3.30 A violated in 10 structures by 0.18 A, eliminated. Peak unassigned. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 5.92: QD PHE 59 - QG2 THR 118 5.09 +/- 0.15 99.706% * 25.6201% (0.85 0.02 5.94) = 99.710% kept HE21 GLN 30 - QG2 THR 118 15.03 +/- 0.51 0.158% * 26.1376% (0.87 0.02 0.02) = 0.161% HD1 TRP 27 - QG2 THR 118 16.96 +/- 0.38 0.075% * 25.6201% (0.85 0.02 0.02) = 0.075% HH2 TRP 49 - QG2 THR 118 17.54 +/- 0.46 0.061% * 22.6222% (0.75 0.02 0.02) = 0.054% Distance limit 3.76 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.81, residual support = 34.3: T QG2 THR 118 - HA ILE 119 3.80 +/- 0.03 100.000% *100.0000% (0.57 4.81 34.32) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.452, support = 0.0191, residual support = 36.1: QB ALA 120 - HA ILE 119 5.00 +/- 0.01 71.297% * 9.2332% (0.45 0.02 49.29) = 70.089% kept HD2 LYS+ 121 - HA ILE 119 6.89 +/- 0.62 11.404% * 12.4912% (0.61 0.02 2.18) = 15.167% kept HG LEU 115 - HA ILE 119 7.01 +/- 0.50 10.414% * 9.2332% (0.45 0.02 11.90) = 10.238% kept QD LYS+ 66 - HA ILE 119 7.67 +/- 0.61 6.148% * 5.1353% (0.25 0.02 0.02) = 3.361% HG2 LYS+ 65 - HA ILE 119 12.57 +/- 0.92 0.335% * 14.1465% (0.69 0.02 0.02) = 0.504% HB3 LEU 40 - HA ILE 119 12.28 +/- 0.49 0.333% * 14.1465% (0.69 0.02 0.02) = 0.502% HB2 LYS+ 74 - HA ILE 119 16.73 +/- 0.50 0.052% * 19.8751% (0.97 0.02 0.02) = 0.109% QG2 THR 26 - HA ILE 119 20.01 +/- 0.39 0.017% * 15.7389% (0.76 0.02 0.02) = 0.029% Distance limit 4.22 A violated in 20 structures by 0.56 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 20.4: QD PHE 59 - HA ILE 119 4.32 +/- 0.08 99.980% * 25.6201% (0.95 0.02 20.38) = 99.981% kept HE21 GLN 30 - HA ILE 119 20.01 +/- 0.78 0.010% * 26.1376% (0.97 0.02 0.02) = 0.011% HH2 TRP 49 - HA ILE 119 22.16 +/- 0.52 0.006% * 22.6222% (0.84 0.02 0.02) = 0.005% HD1 TRP 27 - HA ILE 119 23.61 +/- 0.40 0.004% * 25.6201% (0.95 0.02 0.02) = 0.004% Distance limit 3.56 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.33, residual support = 244.0: O HN ILE 119 - HA ILE 119 2.78 +/- 0.02 99.998% * 99.3984% (0.98 8.33 243.96) = 100.000% kept HN CYS 21 - HA ILE 119 20.31 +/- 0.37 0.001% * 0.2033% (0.84 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 20.57 +/- 0.28 0.001% * 0.2033% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 22.27 +/- 0.33 0.000% * 0.1574% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 23.31 +/- 0.36 0.000% * 0.0376% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3307 (7.45, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.268, support = 4.66, residual support = 42.0: O HN ALA 120 - HA ILE 119 3.62 +/- 0.02 89.152% * 39.7197% (0.18 5.19 49.29) = 85.172% kept HN LEU 123 - HA ILE 119 5.19 +/- 0.19 10.525% * 58.5483% (0.80 1.67 0.25) = 14.821% kept HN ALA 124 - HA ILE 119 9.26 +/- 0.13 0.319% * 0.8574% (0.98 0.02 0.02) = 0.007% HE21 GLN 17 - HA ILE 119 19.23 +/- 1.04 0.004% * 0.8747% (1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3308 (4.02, 2.03, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 2.44, residual support = 14.7: HA GLN 116 - HB ILE 119 2.44 +/- 0.16 99.997% * 96.4494% (0.84 2.44 14.69) = 100.000% kept HA VAL 70 - HB ILE 119 16.61 +/- 0.29 0.001% * 0.7892% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 16.90 +/- 0.35 0.001% * 0.4303% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 17.45 +/- 0.66 0.001% * 0.2524% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 24.12 +/- 0.73 0.000% * 0.5290% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 26.96 +/- 0.35 0.000% * 0.5938% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 28.92 +/- 0.46 0.000% * 0.4630% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 24.02 +/- 0.26 0.000% * 0.1262% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 30.15 +/- 0.58 0.000% * 0.3666% (0.39 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 5.12, residual support = 49.3: HN ALA 120 - HB ILE 119 2.77 +/- 0.10 96.270% * 98.5755% (0.53 5.12 49.29) = 99.993% kept HE21 GLN 116 - HB ILE 119 5.38 +/- 0.90 3.062% * 0.1583% (0.22 0.02 14.69) = 0.005% HN LEU 123 - HB ILE 119 6.49 +/- 0.28 0.593% * 0.1960% (0.27 0.02 0.25) = 0.001% HN ALA 124 - HB ILE 119 10.17 +/- 0.22 0.040% * 0.5084% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 10.47 +/- 0.21 0.034% * 0.1257% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 21.15 +/- 1.12 0.001% * 0.4362% (0.60 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.53, residual support = 244.0: O HN ILE 119 - HB ILE 119 2.15 +/- 0.08 100.000% * 99.3351% (0.85 7.53 243.96) = 100.000% kept HN ILE 89 - HB ILE 119 21.55 +/- 0.34 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 119 22.09 +/- 0.39 0.000% * 0.2247% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 25.17 +/- 0.34 0.000% * 0.1740% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 26.04 +/- 0.39 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 49.3: HA ALA 120 - QG2 ILE 119 3.08 +/- 0.21 98.540% * 94.9001% (0.57 3.84 49.29) = 99.997% kept HA LYS+ 121 - QG2 ILE 119 6.34 +/- 0.13 1.343% * 0.1726% (0.20 0.02 2.18) = 0.002% HA LYS+ 65 - QG2 ILE 119 10.24 +/- 0.48 0.087% * 0.8250% (0.95 0.02 0.02) = 0.001% HA2 GLY 16 - QG2 ILE 119 14.43 +/- 0.58 0.011% * 0.7822% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 17.18 +/- 0.49 0.004% * 0.6665% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 14.64 +/- 0.15 0.009% * 0.2175% (0.25 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 21.47 +/- 0.31 0.001% * 0.7822% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 20.87 +/- 0.32 0.001% * 0.4589% (0.53 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 19.98 +/- 0.22 0.001% * 0.2975% (0.34 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 20.67 +/- 0.28 0.001% * 0.2692% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 18.51 +/- 0.17 0.002% * 0.1346% (0.15 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 23.08 +/- 0.40 0.001% * 0.4938% (0.57 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.77, residual support = 49.3: HN ALA 120 - QG2 ILE 119 2.83 +/- 0.32 88.169% * 98.7338% (0.61 5.77 49.29) = 99.976% kept HN LEU 123 - QG2 ILE 119 4.39 +/- 0.30 7.515% * 0.1742% (0.31 0.02 0.25) = 0.015% HE21 GLN 116 - QG2 ILE 119 5.18 +/- 0.76 3.761% * 0.1407% (0.25 0.02 14.69) = 0.006% HN ALA 124 - QG2 ILE 119 6.94 +/- 0.21 0.461% * 0.4519% (0.80 0.02 0.02) = 0.002% HN ALA 57 - QG2 ILE 119 9.20 +/- 0.22 0.091% * 0.1117% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 16.65 +/- 1.12 0.003% * 0.3877% (0.69 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.87, residual support = 244.0: HN ILE 119 - QG2 ILE 119 3.58 +/- 0.08 99.988% * 99.2738% (0.80 7.87 243.96) = 100.000% kept HN ILE 89 - QG2 ILE 119 19.35 +/- 0.19 0.004% * 0.3042% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 20.76 +/- 0.35 0.003% * 0.3145% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 18.61 +/- 0.40 0.005% * 0.1075% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 2.25, residual support = 11.9: QD2 LEU 115 - HG12 ILE 119 2.06 +/- 0.19 97.553% * 96.2454% (0.90 2.25 11.90) = 99.986% kept QD1 LEU 63 - HG12 ILE 119 4.18 +/- 0.34 2.442% * 0.5401% (0.57 0.02 0.02) = 0.014% QD1 LEU 104 - HG12 ILE 119 12.13 +/- 0.39 0.003% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 15.34 +/- 0.37 0.001% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 13.66 +/- 0.25 0.001% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 19.87 +/- 0.67 0.000% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 20.37 +/- 0.30 0.000% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 2.25, residual support = 11.9: QD2 LEU 115 - HG13 ILE 119 3.19 +/- 0.24 77.839% * 96.2454% (0.90 2.25 11.90) = 99.840% kept QD1 LEU 63 - HG13 ILE 119 4.00 +/- 0.43 22.111% * 0.5401% (0.57 0.02 0.02) = 0.159% QD1 LEU 104 - HG13 ILE 119 12.02 +/- 0.45 0.030% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG13 ILE 119 15.14 +/- 0.30 0.007% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 14.40 +/- 0.32 0.010% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 20.01 +/- 0.66 0.001% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 20.66 +/- 0.41 0.001% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 9.96 +/- 0.37 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 6.02 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.94, residual support = 20.4: QD PHE 59 - HG13 ILE 119 2.40 +/- 0.35 99.999% * 98.0655% (0.95 2.94 20.38) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 19.79 +/- 0.93 0.000% * 0.6798% (0.97 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 20.68 +/- 0.67 0.000% * 0.5884% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 23.69 +/- 0.47 0.000% * 0.6663% (0.95 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.95, residual support = 244.0: HN ILE 119 - HG13 ILE 119 3.76 +/- 0.22 99.989% * 99.1786% (0.80 6.95 243.96) = 100.000% kept HN ILE 89 - HG13 ILE 119 20.53 +/- 0.38 0.004% * 0.3441% (0.97 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 23.16 +/- 0.39 0.002% * 0.3557% (1.00 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 19.49 +/- 0.42 0.005% * 0.1216% (0.34 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.96, residual support = 20.4: QD PHE 59 - HG12 ILE 119 2.54 +/- 0.33 99.999% * 98.6968% (0.84 2.96 20.38) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 20.10 +/- 0.83 0.001% * 0.3890% (0.49 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 19.67 +/- 0.61 0.001% * 0.2467% (0.31 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 23.55 +/- 0.36 0.000% * 0.6675% (0.84 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.43, residual support = 244.0: HN ILE 119 - HG12 ILE 119 2.63 +/- 0.24 99.998% * 99.2319% (0.80 7.43 243.96) = 100.000% kept HN ILE 89 - HG12 ILE 119 19.59 +/- 0.24 0.001% * 0.3217% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 19.73 +/- 0.38 0.001% * 0.1137% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 23.73 +/- 0.45 0.000% * 0.3326% (1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 9.89 +/- 0.34 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 3.36 A violated in 20 structures by 6.54 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.8, residual support = 11.9: QD2 LEU 115 - QD1 ILE 119 1.73 +/- 0.04 99.630% * 97.0411% (0.40 4.80 11.90) = 99.999% kept T QD1 LEU 63 - QD1 ILE 119 4.51 +/- 0.36 0.367% * 0.1518% (0.15 0.02 0.02) = 0.001% T QD1 LEU 104 - QD1 ILE 119 11.65 +/- 0.35 0.001% * 0.6757% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 12.32 +/- 0.21 0.001% * 0.5570% (0.55 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 18.08 +/- 0.26 0.000% * 0.9816% (0.96 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 13.79 +/- 0.27 0.000% * 0.1518% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 17.38 +/- 0.52 0.000% * 0.4410% (0.43 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 4.0, residual support = 14.7: T HA GLN 116 - QD1 ILE 119 2.32 +/- 0.23 99.990% * 97.3506% (0.51 4.00 14.69) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 13.64 +/- 0.59 0.003% * 0.7408% (0.77 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 13.89 +/- 0.29 0.003% * 0.4868% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 12.79 +/- 0.32 0.004% * 0.1252% (0.13 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 20.21 +/- 0.63 0.000% * 0.9231% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 22.38 +/- 0.40 0.000% * 0.2307% (0.24 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 23.64 +/- 0.44 0.000% * 0.1428% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 8.65 +/- 0.50 60.515% * 81.6578% (0.96 0.02 0.02) = 87.217% kept T QD PHE 72 - QD1 ILE 119 9.28 +/- 0.30 39.485% * 18.3422% (0.21 0.02 0.02) = 12.783% kept Distance limit 3.61 A violated in 20 structures by 4.33 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.499, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 6.58 +/- 0.21 73.398% * 23.3518% (0.47 0.02 0.02) = 68.561% kept QE PHE 72 - QD1 ILE 119 7.87 +/- 0.38 25.960% * 29.0981% (0.59 0.02 0.02) = 30.216% kept HN ALA 47 - QD1 ILE 119 14.51 +/- 0.21 0.643% * 47.5501% (0.96 0.02 0.02) = 1.223% Distance limit 3.67 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.517, support = 0.02, residual support = 16.8: HN PHE 59 - QD1 ILE 119 4.84 +/- 0.22 82.939% * 15.6192% (0.33 0.02 20.38) = 64.898% kept HN HIS 122 - QD1 ILE 119 6.32 +/- 0.15 17.024% * 41.0656% (0.87 0.02 10.10) = 35.022% kept HH2 TRP 87 - QD1 ILE 119 17.60 +/- 0.45 0.037% * 43.3152% (0.91 0.02 0.02) = 0.080% Distance limit 3.82 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.95, residual support = 244.0: HN ILE 119 - QD1 ILE 119 3.70 +/- 0.06 99.976% * 99.2794% (0.95 6.95 243.96) = 100.000% kept HN CYS 21 - QD1 ILE 119 17.08 +/- 0.34 0.010% * 0.2435% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 17.69 +/- 0.16 0.008% * 0.2435% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 21.21 +/- 0.36 0.003% * 0.1886% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 21.51 +/- 0.41 0.003% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.34, residual support = 27.5: T QD1 LEU 123 - HA ALA 120 2.39 +/- 0.41 99.923% * 97.0673% (0.45 5.34 27.51) = 99.999% kept HB3 LEU 63 - HA ALA 120 10.29 +/- 1.06 0.053% * 0.7947% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 11.28 +/- 0.42 0.015% * 0.5569% (0.69 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 16.21 +/- 0.38 0.002% * 0.6492% (0.80 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 13.38 +/- 0.40 0.005% * 0.1420% (0.18 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.77 +/- 0.25 0.001% * 0.4265% (0.53 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 18.65 +/- 0.60 0.001% * 0.3635% (0.45 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 4.09, residual support = 24.8: HN LEU 123 - HA ALA 120 2.85 +/- 0.21 45.633% * 83.4574% (0.80 4.21 27.51) = 81.951% kept O HN ALA 120 - HA ALA 120 2.76 +/- 0.04 53.887% * 15.5615% (0.18 3.59 12.35) = 18.044% kept HN ALA 124 - HA ALA 120 6.07 +/- 0.14 0.479% * 0.4857% (0.98 0.02 0.02) = 0.005% HE21 GLN 17 - HA ALA 120 22.57 +/- 1.27 0.000% * 0.4955% (1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.05, residual support = 304.5: O HN LYS+ 121 - HA LYS+ 121 2.77 +/- 0.01 99.996% * 99.2442% (0.45 6.05 304.46) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 26.32 +/- 0.47 0.000% * 0.6918% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 14.98 +/- 0.46 0.004% * 0.0206% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 25.11 +/- 0.27 0.000% * 0.0434% (0.06 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.69, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 2.38, residual support = 5.7: HA THR 118 - HB2 LYS+ 121 3.33 +/- 0.75 86.119% * 37.8066% (0.87 2.18 6.62) = 79.327% kept HA ILE 119 - HB2 LYS+ 121 4.85 +/- 0.15 13.869% * 61.1799% (0.97 3.17 2.18) = 20.673% kept HA2 GLY 109 - HB2 LYS+ 121 17.04 +/- 0.51 0.007% * 0.2267% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 21.05 +/- 0.51 0.002% * 0.3060% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 21.03 +/- 0.57 0.002% * 0.1113% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 28.15 +/- 0.45 0.000% * 0.3696% (0.92 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.732, support = 2.13, residual support = 6.2: T HA THR 118 - HB3 LYS+ 121 2.78 +/- 0.60 95.180% * 32.1563% (0.72 1.96 6.62) = 90.479% kept HA ILE 119 - HB3 LYS+ 121 4.92 +/- 0.22 4.815% * 66.8885% (0.81 3.67 2.18) = 9.521% kept HA2 GLY 109 - HB3 LYS+ 121 16.78 +/- 0.49 0.003% * 0.2136% (0.47 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 21.17 +/- 0.42 0.001% * 0.2884% (0.64 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.33 +/- 0.42 0.001% * 0.1049% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 28.14 +/- 0.45 0.000% * 0.3483% (0.77 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.17, residual support = 304.5: O HN LYS+ 121 - HB3 LYS+ 121 2.37 +/- 0.49 100.000% * 99.8645% (0.75 6.17 304.46) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 23.88 +/- 0.54 0.000% * 0.1355% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.43, residual support = 49.2: HN HIS 122 - HB3 LYS+ 121 3.59 +/- 0.14 99.952% * 99.5553% (0.75 6.43 49.15) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.34 +/- 0.23 0.039% * 0.1179% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 17.08 +/- 0.69 0.009% * 0.3269% (0.79 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.35, residual support = 49.2: HN HIS 122 - HB2 LYS+ 121 3.26 +/- 0.37 99.574% * 99.2320% (0.41 7.35 49.15) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 8.36 +/- 0.18 0.419% * 0.2241% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 16.84 +/- 0.81 0.006% * 0.3198% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 23.12 +/- 0.76 0.001% * 0.2241% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.71, residual support = 304.5: O HN LYS+ 121 - HB2 LYS+ 121 2.70 +/- 0.45 100.000% * 99.7209% (0.92 6.71 304.46) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 23.99 +/- 0.52 0.000% * 0.2791% (0.87 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3340 (0.94, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.426, support = 0.833, residual support = 2.3: QD2 LEU 67 - HB2 HIS 122 2.67 +/- 1.38 93.626% * 29.1613% (0.41 0.75 1.13) = 87.036% kept QG2 ILE 119 - HB2 HIS 122 5.35 +/- 0.41 5.862% * 69.3474% (0.53 1.39 10.10) = 12.958% kept QD1 LEU 40 - HB2 HIS 122 6.18 +/- 0.62 0.501% * 0.3743% (0.20 0.02 0.02) = 0.006% QD2 LEU 71 - HB2 HIS 122 12.65 +/- 0.56 0.008% * 0.4717% (0.25 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 HIS 122 15.14 +/- 0.85 0.003% * 0.6452% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 1 structures by 0.01 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.345, support = 0.0198, residual support = 0.0198: QD1 LEU 63 - HB2 HIS 122 6.22 +/- 0.37 78.365% * 4.5130% (0.15 0.02 0.02) = 51.796% kept QD1 LEU 104 - HB2 HIS 122 9.06 +/- 0.61 8.785% * 20.0916% (0.69 0.02 0.02) = 25.851% kept QD2 LEU 115 - HB2 HIS 122 8.55 +/- 0.25 12.092% * 12.0248% (0.41 0.02 0.02) = 21.295% kept QG2 ILE 89 - HB2 HIS 122 17.20 +/- 0.32 0.178% * 16.5597% (0.57 0.02 0.02) = 0.431% QD1 LEU 73 - HB2 HIS 122 14.62 +/- 0.48 0.478% * 4.5130% (0.15 0.02 0.02) = 0.316% QG1 VAL 83 - HB2 HIS 122 21.37 +/- 0.46 0.048% * 29.1845% (1.00 0.02 0.02) = 0.207% QD2 LEU 80 - HB2 HIS 122 21.12 +/- 0.80 0.054% * 13.1134% (0.45 0.02 0.02) = 0.103% Distance limit 4.45 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 67.0: O HD2 HIS 122 - HB2 HIS 122 3.94 +/- 0.02 99.867% * 98.9515% (1.00 3.37 67.03) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.61 +/- 1.07 0.107% * 0.5863% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 16.86 +/- 0.44 0.016% * 0.2206% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.45 +/- 0.97 0.010% * 0.2416% (0.41 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.15, residual support = 67.0: O HN HIS 122 - HB2 HIS 122 3.62 +/- 0.04 99.201% * 98.9068% (0.41 5.15 67.03) = 99.997% kept QD PHE 59 - HB2 HIS 122 8.16 +/- 0.33 0.792% * 0.3190% (0.34 0.02 0.02) = 0.003% HH2 TRP 87 - HB2 HIS 122 19.00 +/- 0.72 0.005% * 0.4552% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 23.71 +/- 0.67 0.001% * 0.3190% (0.34 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 67.0: O HD2 HIS 122 - HB3 HIS 122 2.87 +/- 0.03 99.961% * 99.0593% (1.00 3.76 67.03) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 11.38 +/- 1.47 0.035% * 0.5261% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 16.34 +/- 0.72 0.003% * 0.1979% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.09 +/- 0.95 0.001% * 0.2168% (0.41 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.88, residual support = 67.0: O HN HIS 122 - HB3 HIS 122 2.61 +/- 0.14 99.985% * 99.5145% (0.90 5.88 67.03) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.50 +/- 0.47 0.014% * 0.1287% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 18.85 +/- 1.11 0.001% * 0.3569% (0.95 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 0.945, residual support = 5.91: QG2 ILE 119 - HB3 HIS 122 4.29 +/- 0.93 36.875% * 64.4387% (0.53 1.12 10.10) = 53.267% kept QD2 LEU 67 - HB3 HIS 122 3.68 +/- 1.54 61.599% * 33.8313% (0.41 0.75 1.13) = 46.718% kept T QD1 LEU 40 - HB3 HIS 122 6.50 +/- 0.97 1.502% * 0.4343% (0.20 0.02 0.02) = 0.015% QD2 LEU 71 - HB3 HIS 122 13.33 +/- 0.94 0.016% * 0.5472% (0.25 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 HIS 122 14.81 +/- 1.27 0.008% * 0.7485% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.16, residual support = 27.5: HA ALA 120 - HG LEU 123 2.25 +/- 0.71 99.534% * 96.2280% (0.68 3.16 27.51) = 99.998% kept HA LYS+ 121 - HG LEU 123 6.61 +/- 0.35 0.402% * 0.4217% (0.47 0.02 2.33) = 0.002% QB SER 117 - HG LEU 123 9.14 +/- 0.74 0.044% * 0.2094% (0.23 0.02 0.02) = 0.000% HA LYS+ 65 - HG LEU 123 13.80 +/- 0.96 0.017% * 0.5128% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 18.51 +/- 1.27 0.003% * 0.5505% (0.62 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.92 +/- 0.55 0.001% * 0.4691% (0.52 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 27.46 +/- 0.49 0.000% * 0.5325% (0.60 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 28.49 +/- 0.57 0.000% * 0.5505% (0.62 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 26.24 +/- 0.51 0.000% * 0.3723% (0.42 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 24.65 +/- 0.76 0.000% * 0.1531% (0.17 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.52, residual support = 194.0: HN LEU 123 - HG LEU 123 3.54 +/- 0.12 99.997% * 99.5304% (0.36 5.52 193.98) = 100.000% kept HE21 GLN 17 - HG LEU 123 21.95 +/- 1.82 0.002% * 0.1357% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 26.36 +/- 0.71 0.001% * 0.3339% (0.33 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.5: HA ALA 120 - HB3 LEU 123 3.48 +/- 0.44 97.267% * 96.2280% (0.99 3.16 27.51) = 99.988% kept HA LYS+ 121 - HB3 LEU 123 6.44 +/- 0.38 2.558% * 0.4217% (0.69 0.02 2.33) = 0.012% QB SER 117 - HB3 LEU 123 10.37 +/- 0.38 0.149% * 0.2094% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 14.77 +/- 0.61 0.019% * 0.5128% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 19.13 +/- 0.89 0.004% * 0.5505% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 22.76 +/- 0.64 0.001% * 0.4691% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 29.38 +/- 0.53 0.000% * 0.5325% (0.87 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 29.86 +/- 0.75 0.000% * 0.5505% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 28.62 +/- 0.37 0.000% * 0.3723% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 26.96 +/- 0.62 0.001% * 0.1531% (0.25 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.767, support = 4.94, residual support = 101.8: HN ALA 124 - HB3 LEU 123 3.05 +/- 0.36 69.669% * 31.5197% (0.57 4.40 14.87) = 51.455% kept O HN LEU 123 - HB3 LEU 123 3.45 +/- 0.30 30.331% * 68.3067% (0.98 5.51 193.98) = 48.545% kept HE21 GLN 17 - HB3 LEU 123 22.97 +/- 1.61 0.000% * 0.1736% (0.69 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.5: HA ALA 120 - HB2 LEU 123 2.15 +/- 0.30 99.251% * 96.2280% (0.99 3.16 27.51) = 99.997% kept T HA LYS+ 121 - HB2 LEU 123 5.02 +/- 0.23 0.727% * 0.4217% (0.69 0.02 2.33) = 0.003% QB SER 117 - HB2 LEU 123 9.12 +/- 0.27 0.021% * 0.2094% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LEU 123 14.75 +/- 0.54 0.001% * 0.5128% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 19.08 +/- 0.85 0.000% * 0.5505% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 21.40 +/- 0.38 0.000% * 0.4691% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 28.61 +/- 0.43 0.000% * 0.5505% (0.90 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 28.50 +/- 0.39 0.000% * 0.5325% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 27.78 +/- 0.38 0.000% * 0.3723% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 25.97 +/- 0.60 0.000% * 0.1531% (0.25 0.02 0.02) = 0.000% Distance limit 4.65 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 = 0.98, support = 5.84, residual support = 194.0: O HN LEU 123 - HB2 LEU 123 2.31 +/- 0.25 95.847% * 99.5640% (0.98 5.84 193.98) = 99.991% kept HN ALA 124 - HB2 LEU 123 4.13 +/- 0.10 4.153% * 0.1970% (0.57 0.02 14.87) = 0.009% HE21 GLN 17 - HB2 LEU 123 22.85 +/- 1.45 0.000% * 0.2390% (0.69 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.34, residual support = 27.5: T HA ALA 120 - QD1 LEU 123 2.39 +/- 0.41 98.655% * 96.2766% (0.57 5.34 27.51) = 99.998% kept HA LYS+ 121 - QD1 LEU 123 5.30 +/- 0.10 1.296% * 0.1260% (0.20 0.02 2.33) = 0.002% HA LYS+ 65 - QD1 LEU 123 9.93 +/- 0.64 0.041% * 0.6024% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 13.83 +/- 0.90 0.006% * 0.5711% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 19.77 +/- 0.45 0.000% * 0.4866% (0.76 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 16.62 +/- 0.20 0.001% * 0.1588% (0.25 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 22.91 +/- 0.31 0.000% * 0.5711% (0.90 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 22.88 +/- 0.65 0.000% * 0.3605% (0.57 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 22.52 +/- 0.34 0.000% * 0.3350% (0.53 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.95 +/- 0.26 0.000% * 0.2172% (0.34 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 22.85 +/- 0.30 0.000% * 0.1965% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 21.16 +/- 0.20 0.000% * 0.0982% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.566, support = 1.9, residual support = 9.5: O HN ALA 124 - QB ALA 124 2.24 +/- 0.23 99.309% * 96.9870% (0.57 1.90 9.50) = 99.987% kept HN LEU 123 - QB ALA 124 5.53 +/- 0.34 0.691% * 1.7715% (0.98 0.02 14.87) = 0.013% HE21 GLN 17 - QB ALA 124 19.20 +/- 1.30 0.000% * 1.2415% (0.69 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.45, 4.11, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 1.9, residual support = 9.5: O HN ALA 124 - HA ALA 124 2.83 +/- 0.16 97.635% * 97.5657% (0.98 1.90 9.50) = 99.980% kept HN LEU 123 - HA ALA 124 5.42 +/- 0.30 2.296% * 0.8409% (0.80 0.02 14.87) = 0.020% HN ALA 120 - HA ALA 124 9.78 +/- 0.34 0.064% * 0.1839% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.24 +/- 1.52 0.004% * 0.1216% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 23.43 +/- 1.53 0.000% * 1.0501% (1.00 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 20.45 +/- 0.46 0.001% * 0.0974% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 22.47 +/- 0.60 0.000% * 0.1192% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 22.43 +/- 0.32 0.000% * 0.0213% (0.02 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 4.86, residual support = 54.6: O HN ALA 124 - HA LEU 123 2.29 +/- 0.03 78.818% * 48.2390% (0.98 4.55 14.87) = 77.789% kept O HN LEU 123 - HA LEU 123 2.85 +/- 0.06 21.077% * 51.5067% (0.80 5.95 193.98) = 22.211% kept HN ALA 120 - HA LEU 123 6.91 +/- 0.14 0.105% * 0.0379% (0.18 0.02 27.51) = 0.000% HE21 GLN 17 - HA LEU 123 20.72 +/- 1.52 0.000% * 0.2164% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 16.87 +/- 0.64 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.58 A violated in 20 structures by 13.29 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 22.5: O HN ILE 103 - HA LYS+ 102 2.25 +/- 0.08 99.999% * 99.1190% (0.69 5.98 22.53) = 100.000% kept HN GLN 90 - HA LYS+ 102 18.41 +/- 0.47 0.000% * 0.4188% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 20.44 +/- 0.39 0.000% * 0.3316% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 17.94 +/- 0.26 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 20.85 +/- 0.67 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 14.2: O HN PHE 95 - HA THR 94 2.24 +/- 0.05 100.000% *100.0000% (0.73 3.16 14.18) = 100.000% kept Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.48, residual support = 81.3: O HN LEU 80 - HB2 LEU 80 3.61 +/- 0.47 99.907% * 99.3273% (1.00 6.48 81.28) = 100.000% kept HN ALA 34 - HB2 LEU 80 15.15 +/- 0.69 0.024% * 0.2966% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.01 +/- 0.61 0.060% * 0.0854% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 17.62 +/- 0.54 0.009% * 0.2907% (0.95 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.43, residual support = 81.3: O HN LEU 80 - HB3 LEU 80 3.37 +/- 0.17 99.960% * 99.3220% (1.00 6.43 81.28) = 100.000% kept HN ALA 34 - HB3 LEU 80 15.77 +/- 0.39 0.010% * 0.2989% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 80 16.52 +/- 1.16 0.008% * 0.2930% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 13.86 +/- 0.43 0.022% * 0.0861% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.98, support = 5.03, residual support = 81.3: O HA LEU 80 - HB3 LEU 80 2.87 +/- 0.28 97.164% * 98.7793% (0.98 5.03 81.28) = 99.990% kept HA THR 23 - HB3 LEU 80 5.59 +/- 0.86 2.333% * 0.3593% (0.90 0.02 10.23) = 0.009% HB THR 23 - HB3 LEU 80 7.90 +/- 0.91 0.236% * 0.3593% (0.90 0.02 10.23) = 0.001% HA ASP- 78 - HB3 LEU 80 8.09 +/- 0.60 0.265% * 0.2430% (0.61 0.02 0.65) = 0.001% HA ASP- 105 - HB3 LEU 80 19.70 +/- 1.06 0.001% * 0.2592% (0.65 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.46, support = 4.01, residual support = 81.3: O QD2 LEU 80 - HB3 LEU 80 2.82 +/- 0.40 47.686% * 74.9665% (0.57 3.79 81.28) = 75.471% kept O QD1 LEU 80 - HB3 LEU 80 2.76 +/- 0.39 52.209% * 22.2531% (0.14 4.71 81.28) = 24.528% kept T QD1 LEU 73 - HB3 LEU 80 8.24 +/- 0.68 0.066% * 0.6450% (0.92 0.02 0.02) = 0.001% QG2 VAL 41 - HB3 LEU 80 10.35 +/- 0.68 0.016% * 0.1742% (0.25 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 9.97 +/- 0.80 0.020% * 0.0946% (0.14 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 80 15.18 +/- 1.13 0.002% * 0.6450% (0.92 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 17.19 +/- 1.15 0.001% * 0.5595% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 18.28 +/- 1.18 0.001% * 0.4238% (0.61 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 17.74 +/- 0.91 0.001% * 0.2383% (0.34 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.629, support = 4.61, residual support = 74.7: O HA LEU 80 - HG LEU 80 3.57 +/- 0.31 71.554% * 75.9994% (0.63 4.93 81.28) = 90.752% kept HA THR 23 - HG LEU 80 4.34 +/- 0.62 25.819% * 21.4373% (0.58 1.52 10.23) = 9.237% kept HB THR 23 - HG LEU 80 6.56 +/- 0.57 1.853% * 0.2821% (0.58 0.02 10.23) = 0.009% HA ASP- 78 - HG LEU 80 9.04 +/- 0.74 0.319% * 0.1908% (0.39 0.02 0.65) = 0.001% HA ASP- 105 - HG LEU 40 9.20 +/- 0.45 0.266% * 0.1531% (0.31 0.02 0.02) = 0.001% HA THR 23 - HG LEU 73 12.55 +/- 0.33 0.040% * 0.1120% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.38 +/- 0.92 0.030% * 0.1224% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 13.49 +/- 0.42 0.026% * 0.1120% (0.23 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.71 +/- 0.36 0.024% * 0.0960% (0.20 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.75 +/- 0.47 0.024% * 0.0960% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 14.70 +/- 0.85 0.017% * 0.0808% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.26 +/- 0.79 0.009% * 0.1049% (0.22 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 20.53 +/- 1.35 0.002% * 0.2320% (0.48 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.19 +/- 0.68 0.003% * 0.2035% (0.42 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 20.75 +/- 1.14 0.002% * 0.2123% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.48 +/- 0.26 0.006% * 0.0757% (0.16 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.87 +/- 1.07 0.002% * 0.2123% (0.44 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 20.29 +/- 1.00 0.002% * 0.0692% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.93 +/- 0.24 0.003% * 0.0649% (0.13 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 23.96 +/- 1.10 0.001% * 0.1435% (0.30 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.214, support = 5.39, residual support = 143.3: HN LEU 73 - HG LEU 73 2.79 +/- 0.26 66.803% * 54.2644% (0.20 5.74 159.56) = 89.691% kept HN VAL 42 - HG LEU 40 4.73 +/- 1.40 9.789% * 42.3768% (0.37 2.37 1.51) = 10.264% kept HN VAL 42 - HG LEU 73 4.24 +/- 0.55 6.039% * 0.1890% (0.20 0.02 2.54) = 0.028% HN ILE 19 - HG12 ILE 19 3.70 +/- 0.44 13.464% * 0.0327% (0.03 0.02 129.78) = 0.011% HN ILE 19 - HG LEU 73 5.06 +/- 0.53 3.308% * 0.0382% (0.04 0.02 4.44) = 0.003% HN LEU 73 - HG12 ILE 19 6.92 +/- 0.72 0.313% * 0.1621% (0.17 0.02 4.44) = 0.001% HN LEU 73 - HG LEU 40 8.59 +/- 1.34 0.134% * 0.3583% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 11.06 +/- 0.95 0.022% * 0.4762% (0.49 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 9.08 +/- 0.97 0.062% * 0.1621% (0.17 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.56 +/- 0.33 0.025% * 0.3916% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.70 +/- 0.91 0.006% * 0.4762% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.58 +/- 1.29 0.019% * 0.0723% (0.08 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.11 +/- 0.96 0.013% * 0.0961% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 14.87 +/- 0.88 0.003% * 0.2066% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.36 +/- 0.68 0.001% * 0.5205% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.54 +/- 1.00 0.000% * 0.1771% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.751, support = 5.69, residual support = 154.0: O T HA LYS+ 99 - HB3 LYS+ 99 2.76 +/- 0.29 69.144% * 76.6957% (0.76 6.15 171.55) = 88.802% kept HA LEU 40 - HB3 LYS+ 99 3.39 +/- 0.91 30.668% * 21.8042% (0.65 2.06 14.66) = 11.198% kept HA ASN 35 - HB3 LYS+ 99 8.00 +/- 0.48 0.183% * 0.2928% (0.90 0.02 0.02) = 0.001% HA LEU 123 - HB3 LYS+ 99 16.82 +/- 0.59 0.002% * 0.3200% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 16.41 +/- 0.97 0.002% * 0.1464% (0.45 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 21.59 +/- 0.77 0.000% * 0.3014% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 21.69 +/- 1.69 0.000% * 0.1464% (0.45 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 21.36 +/- 0.90 0.000% * 0.1589% (0.49 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 22.04 +/- 0.50 0.000% * 0.1342% (0.41 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3373 (8.35, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 3.86, residual support = 171.5: O HN LYS+ 99 - HB3 LYS+ 99 3.20 +/- 0.21 99.698% * 97.3637% (0.31 3.86 171.55) = 99.997% kept HN ASN 35 - HB3 LYS+ 99 9.75 +/- 0.46 0.145% * 1.3641% (0.84 0.02 0.02) = 0.002% HE1 HIS 122 - HB3 LYS+ 99 11.59 +/- 3.39 0.154% * 0.4072% (0.25 0.02 0.02) = 0.001% HN GLU- 14 - HB3 LYS+ 99 20.20 +/- 1.49 0.002% * 0.2520% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 24.28 +/- 2.29 0.001% * 0.6129% (0.38 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.83, residual support = 18.9: T QD1 LEU 104 - HB3 LYS+ 99 2.18 +/- 0.27 99.995% * 94.6434% (0.41 1.83 18.86) = 100.000% kept QG1 VAL 83 - HB3 LYS+ 99 15.15 +/- 0.55 0.001% * 2.1884% (0.87 0.02 0.02) = 0.000% T QG2 ILE 89 - HB3 LYS+ 99 15.04 +/- 0.49 0.001% * 2.1073% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 15.11 +/- 0.57 0.001% * 0.4993% (0.20 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 16.85 +/- 0.93 0.001% * 0.5617% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3376 (1.00, 1.72, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 2.34, residual support = 14.7: T QD2 LEU 40 - HB3 LYS+ 99 3.08 +/- 0.81 98.303% * 96.7397% (0.76 2.34 14.66) = 99.988% kept QG2 ILE 103 - HB3 LYS+ 99 7.08 +/- 0.25 1.313% * 0.6559% (0.61 0.02 0.02) = 0.009% QD1 LEU 67 - HB3 LYS+ 99 8.34 +/- 0.90 0.365% * 0.7853% (0.73 0.02 0.02) = 0.003% HB VAL 75 - HB3 LYS+ 99 16.91 +/- 0.69 0.006% * 1.0230% (0.95 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 15.55 +/- 0.53 0.010% * 0.2697% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 19.64 +/- 1.09 0.002% * 0.5264% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.86, residual support = 171.5: O HG2 LYS+ 99 - HB3 LYS+ 99 2.64 +/- 0.18 99.887% * 98.1781% (0.97 5.86 171.55) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 8.79 +/- 0.61 0.084% * 0.3465% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 12.55 +/- 0.43 0.010% * 0.2385% (0.69 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 14.96 +/- 0.44 0.003% * 0.3012% (0.87 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.99 +/- 0.96 0.006% * 0.1428% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.08 +/- 1.01 0.004% * 0.1072% (0.31 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 15.05 +/- 0.95 0.004% * 0.0687% (0.20 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 17.93 +/- 0.60 0.001% * 0.1690% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 19.91 +/- 0.98 0.001% * 0.1827% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.79 +/- 0.73 0.000% * 0.2654% (0.76 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 171.5: O T HB2 LYS+ 99 - HA LYS+ 99 2.76 +/- 0.24 99.963% * 99.2867% (0.99 7.00 171.55) = 100.000% kept HB VAL 43 - HA LYS+ 99 10.85 +/- 0.64 0.035% * 0.2707% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 17.99 +/- 0.67 0.001% * 0.1620% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 22.31 +/- 0.54 0.000% * 0.2805% (0.98 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.6, support = 5.35, residual support = 179.4: O T QD LYS+ 99 - HG3 LYS+ 99 2.36 +/- 0.14 56.864% * 19.8167% (0.34 5.27 171.55) = 42.035% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.93 +/- 0.25 17.812% * 60.0325% (0.99 5.50 171.55) = 39.889% kept O T HB ILE 89 - HG12 ILE 89 2.71 +/- 0.14 25.078% * 19.3224% (0.34 5.18 214.97) = 18.076% kept T QD LYS+ 106 - HG12 ILE 89 8.73 +/- 1.66 0.103% * 0.0276% (0.13 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 7.10 +/- 0.92 0.106% * 0.0078% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 9.06 +/- 1.04 0.023% * 0.0228% (0.10 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 12.14 +/- 0.29 0.003% * 0.0845% (0.38 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.55 +/- 0.51 0.003% * 0.0680% (0.31 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 13.70 +/- 1.14 0.002% * 0.0386% (0.18 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 11.63 +/- 0.37 0.004% * 0.0156% (0.07 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.51 +/- 0.63 0.000% * 0.2084% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.57 +/- 0.42 0.000% * 0.0886% (0.40 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 19.57 +/- 0.64 0.000% * 0.1840% (0.84 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 17.03 +/- 0.30 0.000% * 0.0305% (0.14 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 17.92 +/- 1.53 0.000% * 0.0071% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 17.33 +/- 0.58 0.000% * 0.0040% (0.02 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.25 +/- 0.59 0.000% * 0.0217% (0.10 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 24.32 +/- 0.93 0.000% * 0.0192% (0.09 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.44, residual support = 171.5: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.53 +/- 0.22 99.671% * 98.6805% (0.99 6.44 171.55) = 100.000% kept T HB VAL 43 - HG12 ILE 89 7.37 +/- 0.68 0.225% * 0.1186% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.43 +/- 0.75 0.024% * 0.1229% (0.40 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 9.28 +/- 0.92 0.069% * 0.0320% (0.10 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 12.86 +/- 0.87 0.007% * 0.2924% (0.95 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 16.33 +/- 0.30 0.002% * 0.1243% (0.40 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 18.25 +/- 1.39 0.001% * 0.1750% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 24.40 +/- 0.67 0.000% * 0.3030% (0.98 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 17.87 +/- 0.85 0.001% * 0.0305% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.42 +/- 0.51 0.000% * 0.0710% (0.23 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 20.91 +/- 1.06 0.000% * 0.0183% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 27.55 +/- 0.83 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 111.9: * O HA GLN 116 - HG3 GLN 116 3.65 +/- 0.12 99.990% * 98.1940% (1.00 5.24 111.95) = 100.000% kept HA VAL 18 - HG3 GLN 116 20.32 +/- 0.34 0.003% * 0.2573% (0.69 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLN 116 21.76 +/- 0.28 0.002% * 0.3746% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 22.15 +/- 0.54 0.002% * 0.0741% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.13 +/- 0.40 0.002% * 0.0934% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 31.39 +/- 0.38 0.000% * 0.3249% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 29.08 +/- 0.73 0.000% * 0.1823% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 30.95 +/- 0.50 0.000% * 0.2272% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.40 +/- 0.42 0.000% * 0.2720% (0.73 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.44, residual support = 111.9: O HB2 GLN 116 - HG3 GLN 116 2.31 +/- 0.04 99.993% * 98.8184% (0.98 5.44 111.95) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 11.79 +/- 0.75 0.006% * 0.1661% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 16.71 +/- 0.38 0.001% * 0.3322% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 27.47 +/- 0.90 0.000% * 0.3705% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 25.63 +/- 0.48 0.000% * 0.2097% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 29.70 +/- 0.69 0.000% * 0.1030% (0.28 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 6.8, residual support = 95.0: QD2 LEU 115 - HG3 GLN 116 3.94 +/- 0.06 98.795% * 98.7668% (0.97 6.80 95.03) = 99.998% kept QD1 LEU 63 - HG3 GLN 116 9.24 +/- 0.47 0.627% * 0.2069% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.60 +/- 0.86 0.550% * 0.0465% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 16.76 +/- 0.40 0.017% * 0.2952% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 19.81 +/- 0.29 0.006% * 0.2069% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.05 +/- 0.61 0.003% * 0.2952% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 23.57 +/- 0.30 0.002% * 0.1826% (0.61 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.48, residual support = 111.9: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.5759% (0.98 5.48 111.95) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 12.33 +/- 0.33 0.001% * 0.3507% (0.95 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 35.19 +/- 0.56 0.000% * 0.0734% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 4.07, residual support = 111.9: O HE21 GLN 116 - HG3 GLN 116 3.00 +/- 0.37 99.375% * 98.4549% (0.69 4.07 111.95) = 99.998% kept HN ALA 120 - HG3 GLN 116 7.60 +/- 0.38 0.548% * 0.2175% (0.31 0.02 0.02) = 0.001% HN ALA 57 - HG3 GLN 116 10.23 +/- 0.47 0.076% * 0.5386% (0.76 0.02 0.02) = 0.000% HE21 GLN 90 - HG3 GLN 116 23.40 +/- 2.94 0.001% * 0.6802% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 31.09 +/- 0.92 0.000% * 0.1087% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 7.47, residual support = 111.9: HN GLN 116 - HG3 GLN 116 3.22 +/- 0.16 96.595% * 98.9747% (0.69 7.47 111.95) = 99.993% kept HN THR 118 - HG3 GLN 116 6.59 +/- 0.43 1.402% * 0.3559% (0.92 0.02 0.02) = 0.005% HN GLU- 114 - HG3 GLN 116 6.25 +/- 0.51 1.938% * 0.0961% (0.25 0.02 0.02) = 0.002% HN PHE 60 - HG3 GLN 116 10.99 +/- 0.40 0.065% * 0.3856% (1.00 0.02 0.02) = 0.000% HN GLU- 15 - HG3 GLN 116 27.33 +/- 0.43 0.000% * 0.1877% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.918, support = 6.59, residual support = 174.9: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.530% * 88.5632% (1.00 6.61 171.55) = 91.060% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.530% * 8.6941% (0.10 6.43 209.31) = 8.939% kept QB ALA 88 - HG12 ILE 89 3.78 +/- 0.36 0.598% * 0.0748% (0.28 0.02 7.11) = 0.001% QB ALA 84 - HG12 ILE 89 4.26 +/- 0.30 0.266% * 0.0191% (0.07 0.02 11.20) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 7.09 +/- 0.32 0.012% * 0.2593% (0.97 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 6.60 +/- 0.93 0.028% * 0.0280% (0.10 0.02 0.02) = 0.000% QG2 THR 77 - HG12 ILE 89 6.49 +/- 0.34 0.020% * 0.0336% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.03 +/- 0.73 0.007% * 0.0670% (0.25 0.02 15.76) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.10 +/- 1.01 0.003% * 0.0791% (0.29 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.22 +/- 0.81 0.000% * 0.2331% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 11.07 +/- 0.27 0.001% * 0.0530% (0.20 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 10.23 +/- 0.75 0.001% * 0.0272% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 13.34 +/- 0.89 0.000% * 0.1006% (0.37 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.53 +/- 1.04 0.000% * 0.1630% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.42 +/- 0.46 0.000% * 0.0945% (0.35 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 10.81 +/- 0.27 0.001% * 0.0168% (0.06 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 16.41 +/- 0.36 0.000% * 0.1846% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 15.91 +/- 0.90 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 15.17 +/- 1.09 0.000% * 0.0916% (0.34 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.54 +/- 0.66 0.000% * 0.0243% (0.09 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 16.57 +/- 0.28 0.000% * 0.0661% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 18.31 +/- 0.27 0.000% * 0.1087% (0.40 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 20.48 +/- 1.08 0.000% * 0.1951% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 18.85 +/- 0.61 0.000% * 0.0829% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 17.52 +/- 0.56 0.000% * 0.0471% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.26 +/- 1.01 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.66 +/- 0.73 0.000% * 0.2480% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 22.29 +/- 0.51 0.000% * 0.1052% (0.39 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.34 +/- 0.77 0.000% * 0.0415% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 20.50 +/- 0.79 0.000% * 0.0193% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.48 +/- 0.77 0.000% * 0.0170% (0.06 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 19.15 +/- 1.17 0.000% * 0.0096% (0.04 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 24.03 +/- 0.70 0.000% * 0.0372% (0.14 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.56 +/- 0.66 0.000% * 0.0136% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.55 +/- 0.76 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 20.92 +/- 0.78 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 22.98 +/- 0.69 0.000% * 0.0087% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.38 +/- 1.08 0.000% * 0.0259% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.40 +/- 0.75 0.000% * 0.0043% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1894 with multiple volume contributions : 326 eliminated by violation filter : 147 Peaks: selected : 2699 without assignment : 181 with assignment : 2518 with unique assignment : 2122 with multiple assignment : 396 with reference assignment : 1605 with identical reference assignment : 1306 with compatible reference assignment : 276 with incompatible reference assignment : 10 with additional reference assignment : 13 with additional assignment : 926 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.7 HA HIS 22 3.0 QB LYS+ 33 2.6 QD2 LEU 40 3.9 QD PHE 45 5.0 HD2 PRO 52 3.9 QG2 ILE 56 4.0 QD1 ILE 56 3.2 QD PHE 59 5.4 QD PHE 60 2.7 HN LYS+ 65 6.0 HZ PHE 72 2.6 HA LEU 73 4.0 QB ALA 84 2.9 HA LYS+ 106 3.0 QB LYS+ 106 2.9 QG1 VAL 107 2.9 QG2 VAL 107 3.4 QG2 VAL 108 3.7 HA THR 118 4.9 HA ILE 119 3.0 QD1 ILE 119 5.0 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.93, residual support = 70.2: T HA PHE 60 - QD PHE 60 2.56 +/- 0.50 99.849% * 98.1765% (0.87 3.93 70.23) = 100.000% kept HB THR 94 - QD PHE 60 9.04 +/- 0.51 0.106% * 0.2800% (0.49 0.02 0.02) = 0.000% T QB SER 117 - QD PHE 60 12.00 +/- 0.49 0.017% * 0.5159% (0.90 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.27 +/- 0.54 0.008% * 0.3257% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 14.37 +/- 0.38 0.005% * 0.3721% (0.65 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 13.24 +/- 0.46 0.007% * 0.2159% (0.38 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 13.05 +/- 0.47 0.008% * 0.1138% (0.20 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 65.6: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.858% * 92.9101% (0.69 1.00 65.65) = 99.998% kept HN TRP 87 - HZ3 TRP 87 7.49 +/- 0.12 0.137% * 1.6408% (0.61 0.02 65.65) = 0.002% HN ALA 91 - HZ3 TRP 87 13.49 +/- 0.42 0.004% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 18.97 +/- 1.72 0.001% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 19.58 +/- 0.73 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 18.44 +/- 0.49 0.001% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 20.25 +/- 1.02 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 14.75 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.07, residual support = 5.33: QB ALA 20 - HE1 HIS 22 3.49 +/- 0.07 99.987% * 93.1895% (0.76 1.07 5.33) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 17.95 +/- 1.22 0.006% * 2.1494% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.71 +/- 0.72 0.004% * 0.5666% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 22.45 +/- 1.01 0.001% * 1.1955% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 23.06 +/- 1.16 0.001% * 0.6318% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 28.99 +/- 1.27 0.000% * 2.2672% (1.00 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.06, residual support = 44.2: HN ASN 28 - HD1 TRP 27 3.12 +/- 0.50 98.190% * 96.7434% (0.25 5.06 44.24) = 99.971% kept HN GLU- 25 - HD1 TRP 27 6.18 +/- 0.50 1.753% * 1.5185% (0.99 0.02 0.02) = 0.028% HN ASP- 44 - HD1 TRP 27 11.43 +/- 0.34 0.055% * 1.5017% (0.98 0.02 0.02) = 0.001% HN ALA 110 - HD1 TRP 27 21.07 +/- 0.55 0.001% * 0.2364% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 97.2: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 97.23) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.24, residual support = 97.2: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7498% (0.89 1.24 97.23) = 100.000% kept HZ3 TRP 27 - HN LEU 67 15.12 +/- 0.46 0.002% * 0.2502% (0.14 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 3.46, residual support = 97.2: HA TRP 27 - HE3 TRP 27 2.72 +/- 0.31 99.988% * 98.2502% (0.96 3.46 97.23) = 100.000% kept HA ALA 91 - HE3 TRP 27 16.57 +/- 0.90 0.003% * 0.5831% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 16.94 +/- 0.56 0.002% * 0.5431% (0.91 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 17.73 +/- 0.46 0.002% * 0.0908% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 17.43 +/- 0.27 0.002% * 0.0845% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 18.18 +/- 0.36 0.001% * 0.0883% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.24 +/- 0.36 0.001% * 0.2208% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.78 +/- 0.32 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.79 +/- 0.43 0.000% * 0.0907% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 22.23 +/- 0.26 0.000% * 0.0344% (0.06 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 4.09, residual support = 97.2: O HB3 TRP 27 - HE3 TRP 27 2.68 +/- 0.12 99.949% * 91.2661% (0.17 4.09 97.23) = 100.000% kept QE LYS+ 99 - HE3 TRP 27 13.83 +/- 0.62 0.006% * 2.1260% (0.83 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 67 10.88 +/- 0.53 0.024% * 0.3308% (0.13 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 15.89 +/- 0.79 0.002% * 2.4564% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.95 +/- 0.71 0.002% * 2.5228% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.19 +/- 0.70 0.007% * 0.3927% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 13.09 +/- 0.26 0.008% * 0.0611% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.01 +/- 0.96 0.001% * 0.3925% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.94 +/- 0.69 0.001% * 0.3822% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 19.25 +/- 0.62 0.001% * 0.0694% (0.03 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 53 (0.76, 7.32, 120.14 ppm): 16 chemical-shift based assignments, quality = 0.79, support = 1.74, residual support = 10.3: QG1 VAL 43 - HE3 TRP 27 4.55 +/- 0.73 37.669% * 66.4203% (0.99 1.50 8.36) = 72.054% kept QD2 LEU 73 - HE3 TRP 27 4.54 +/- 0.32 32.661% * 29.3679% (0.28 2.39 15.42) = 27.623% kept HG LEU 31 - HE3 TRP 27 4.82 +/- 0.24 22.773% * 0.3641% (0.41 0.02 14.37) = 0.239% QG1 VAL 41 - HE3 TRP 27 7.30 +/- 0.55 1.831% * 0.8377% (0.94 0.02 0.02) = 0.044% QD1 ILE 19 - HE3 TRP 27 7.91 +/- 0.40 1.169% * 0.4311% (0.48 0.02 0.02) = 0.015% QG2 VAL 18 - HN LEU 67 7.07 +/- 0.39 2.299% * 0.1272% (0.14 0.02 0.02) = 0.008% QG2 THR 46 - HE3 TRP 27 9.91 +/- 0.63 0.328% * 0.7397% (0.83 0.02 0.02) = 0.007% QG2 VAL 18 - HE3 TRP 27 9.84 +/- 0.32 0.297% * 0.8175% (0.91 0.02 0.02) = 0.007% QD1 ILE 19 - HN LEU 67 10.20 +/- 1.29 0.328% * 0.0671% (0.08 0.02 0.02) = 0.001% QG1 VAL 41 - HN LEU 67 11.35 +/- 0.25 0.126% * 0.1304% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 13.24 +/- 0.94 0.052% * 0.3021% (0.34 0.02 0.02) = 0.000% QG1 VAL 43 - HN LEU 67 11.80 +/- 0.34 0.097% * 0.1378% (0.15 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 9.91 +/- 0.19 0.287% * 0.0383% (0.04 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 15.20 +/- 0.65 0.024% * 0.1151% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.09 +/- 0.40 0.053% * 0.0470% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 18.65 +/- 0.74 0.007% * 0.0567% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 4.87, residual support = 15.4: QD1 LEU 73 - HE3 TRP 27 2.19 +/- 0.35 97.532% * 95.1396% (0.37 4.87 15.42) = 99.980% kept QD2 LEU 80 - HE3 TRP 27 5.39 +/- 0.87 1.573% * 0.7962% (0.76 0.02 5.59) = 0.013% QG1 VAL 83 - HE3 TRP 27 5.96 +/- 0.63 0.630% * 0.9344% (0.89 0.02 4.83) = 0.006% QD1 LEU 63 - HN LEU 67 6.56 +/- 0.21 0.200% * 0.0608% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.37 +/- 0.49 0.028% * 0.2897% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 13.13 +/- 0.78 0.003% * 0.9855% (0.94 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 12.11 +/- 0.54 0.005% * 0.3910% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 10.79 +/- 0.39 0.010% * 0.1533% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.37 +/- 0.21 0.012% * 0.1177% (0.11 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 16.50 +/- 0.54 0.001% * 0.7565% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 12.07 +/- 0.16 0.005% * 0.0608% (0.06 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.61 +/- 0.61 0.000% * 0.1239% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 19.67 +/- 0.42 0.000% * 0.1454% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.78 +/- 0.30 0.001% * 0.0451% (0.04 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 0.667, residual support = 1.62: QG2 VAL 75 - HE3 TRP 27 3.30 +/- 0.39 97.802% * 96.9297% (0.72 0.67 1.62) = 99.983% kept QG2 VAL 42 - HE3 TRP 27 8.98 +/- 0.96 0.414% * 2.2656% (0.56 0.02 0.02) = 0.010% QG2 VAL 42 - HN LEU 67 6.64 +/- 0.24 1.764% * 0.3525% (0.09 0.02 0.02) = 0.007% QG2 VAL 75 - HN LEU 67 13.99 +/- 0.35 0.020% * 0.4522% (0.11 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.5, residual support = 33.6: O T HB2 HIS 22 - HD2 HIS 22 3.75 +/- 0.09 99.994% * 99.3762% (0.92 2.50 33.62) = 100.000% kept HA LEU 63 - HD2 HIS 22 19.91 +/- 1.09 0.005% * 0.4533% (0.53 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 23.60 +/- 1.76 0.002% * 0.1705% (0.20 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.11, residual support = 33.6: O T HB3 HIS 22 - HD2 HIS 22 3.44 +/- 0.47 99.998% * 98.8658% (0.45 3.11 33.62) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 21.83 +/- 1.62 0.002% * 1.1342% (0.80 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 0.0189, residual support = 0.0189: QE LYS+ 74 - HD2 HIS 22 7.01 +/- 2.13 79.092% * 29.7119% (0.92 0.02 0.02) = 85.704% kept HB3 ASP- 78 - HD2 HIS 22 10.23 +/- 1.70 12.060% * 19.5221% (0.61 0.02 0.02) = 8.587% kept QB CYS 50 - HD2 HIS 22 11.97 +/- 1.44 4.637% * 28.8658% (0.90 0.02 0.02) = 4.882% HB2 PHE 72 - HD2 HIS 22 12.79 +/- 0.78 4.063% * 4.9662% (0.15 0.02 0.02) = 0.736% HB3 ASN 69 - HD2 HIS 22 22.70 +/- 0.73 0.148% * 16.9340% (0.53 0.02 0.02) = 0.092% Distance limit 5.50 A violated in 14 structures by 1.69 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.14, residual support = 5.33: T QB ALA 20 - HD2 HIS 22 3.53 +/- 0.34 99.955% * 91.1097% (0.28 2.14 5.33) = 99.999% kept QG2 VAL 107 - HD2 HIS 22 17.03 +/- 1.54 0.010% * 2.6593% (0.87 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 14.24 +/- 1.66 0.031% * 0.6067% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 19.85 +/- 1.37 0.004% * 2.9586% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 27.46 +/- 1.42 0.001% * 1.9832% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 25.68 +/- 1.81 0.001% * 0.6825% (0.22 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 19.38 +/- 0.78 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.88 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.99, residual support = 6.35: HA CYS 21 - HD2 HIS 22 3.84 +/- 0.25 99.657% * 97.2294% (0.95 2.99 6.35) = 99.999% kept HA ALA 47 - HD2 HIS 22 11.66 +/- 2.02 0.246% * 0.1910% (0.28 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 14.25 +/- 1.81 0.054% * 0.6497% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 15.83 +/- 1.73 0.027% * 0.6868% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 19.18 +/- 1.93 0.008% * 0.6628% (0.97 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 23.35 +/- 1.14 0.002% * 0.4443% (0.65 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 20.37 +/- 2.03 0.006% * 0.1359% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.23, residual support = 44.2: HA ASN 28 - HD1 TRP 27 3.59 +/- 0.29 98.371% * 96.8997% (1.00 3.23 44.24) = 99.997% kept HA THR 26 - HD1 TRP 27 7.47 +/- 0.33 1.274% * 0.1674% (0.28 0.02 20.07) = 0.002% HA1 GLY 101 - HD1 TRP 27 12.48 +/- 2.36 0.101% * 0.4601% (0.76 0.02 0.02) = 0.000% HA ALA 34 - HD1 TRP 27 12.55 +/- 0.24 0.059% * 0.5558% (0.92 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 27 10.53 +/- 0.32 0.174% * 0.1192% (0.20 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 15.48 +/- 0.27 0.017% * 0.0815% (0.14 0.02 0.02) = 0.000% HA LEU 115 - HD1 TRP 27 21.82 +/- 0.39 0.002% * 0.5967% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.60 +/- 0.56 0.001% * 0.3652% (0.61 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 25.73 +/- 0.38 0.001% * 0.4136% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 30.23 +/- 0.71 0.000% * 0.3409% (0.57 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 24.7: HA VAL 24 - HD1 TRP 27 3.38 +/- 0.38 99.983% * 99.4270% (1.00 4.26 24.66) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.49 +/- 0.31 0.013% * 0.3211% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 19.66 +/- 0.33 0.003% * 0.0925% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.97 +/- 0.54 0.001% * 0.1594% (0.34 0.02 0.02) = 0.000% Distance limit 5.16 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 = 0.647, support = 3.66, residual support = 97.2: O T HB2 TRP 27 - HD1 TRP 27 2.66 +/- 0.04 99.989% * 98.6712% (0.65 3.66 97.23) = 100.000% kept HA THR 77 - HD1 TRP 27 12.22 +/- 0.40 0.011% * 0.7891% (0.95 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 19.92 +/- 0.56 0.001% * 0.5397% (0.65 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.09, residual support = 97.2: O T HB3 TRP 27 - HD1 TRP 27 3.76 +/- 0.06 99.946% * 98.2241% (0.73 4.09 97.23) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 15.55 +/- 1.55 0.025% * 0.6599% (1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.60 +/- 0.43 0.020% * 0.5055% (0.76 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 17.70 +/- 0.28 0.009% * 0.6105% (0.92 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 2.61, residual support = 24.7: T QG2 VAL 24 - HD1 TRP 27 2.47 +/- 0.29 97.243% * 98.0293% (0.76 2.61 24.66) = 99.991% kept QG1 VAL 24 - HD1 TRP 27 4.69 +/- 0.51 2.755% * 0.3030% (0.31 0.02 24.66) = 0.009% T QG1 VAL 107 - HD1 TRP 27 15.92 +/- 0.44 0.002% * 0.6351% (0.65 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 20.53 +/- 0.91 0.000% * 0.5955% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 26.41 +/- 1.19 0.000% * 0.2186% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.92 +/- 0.59 0.000% * 0.2186% (0.22 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.806, support = 3.42, residual support = 4.89: QG1 VAL 83 - HD1 TRP 27 2.97 +/- 0.50 88.271% * 53.4598% (0.80 3.49 4.83) = 91.496% kept QD2 LEU 80 - HD1 TRP 27 5.05 +/- 0.77 9.654% * 45.3929% (0.87 2.73 5.59) = 8.497% kept QD1 LEU 73 - HD1 TRP 27 5.90 +/- 0.23 2.009% * 0.1863% (0.49 0.02 15.42) = 0.007% QG2 ILE 89 - HD1 TRP 27 10.59 +/- 0.29 0.052% * 0.0757% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 14.88 +/- 0.50 0.007% * 0.3793% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 15.61 +/- 0.37 0.005% * 0.1863% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 19.79 +/- 0.40 0.001% * 0.3197% (0.84 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.929, support = 0.955, residual support = 7.29: QG2 VAL 83 - HD1 TRP 27 3.46 +/- 0.32 81.072% * 39.6496% (1.00 0.75 4.83) = 74.233% kept QD2 LEU 31 - HD1 TRP 27 4.57 +/- 0.33 18.781% * 59.4022% (0.73 1.55 14.37) = 25.763% kept QD1 ILE 89 - HD1 TRP 27 9.88 +/- 0.37 0.147% * 0.9482% (0.90 0.02 0.02) = 0.003% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 97.2: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.991% * 95.6459% (0.28 1.09 97.23) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.10 +/- 0.65 0.009% * 4.3541% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.82, residual support = 97.2: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 97.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.24, residual support = 97.2: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.919% * 95.8118% (1.00 1.24 97.23) = 99.999% kept HN THR 23 - HZ3 TRP 27 8.78 +/- 0.57 0.058% * 0.9389% (0.61 0.02 1.77) = 0.001% QE PHE 95 - HZ3 TRP 27 11.06 +/- 0.37 0.013% * 1.0014% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 12.34 +/- 0.89 0.008% * 0.3446% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 15.12 +/- 0.46 0.002% * 0.3860% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 19.54 +/- 0.35 0.000% * 1.5173% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.76, 6.31, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 1.32, residual support = 8.35: T QG1 VAL 43 - HH2 TRP 27 2.09 +/- 0.45 94.089% * 93.5942% (0.92 1.32 8.36) = 99.942% kept QD2 LEU 73 - HH2 TRP 27 4.77 +/- 1.48 4.465% * 0.7483% (0.49 0.02 15.42) = 0.038% QG1 VAL 41 - HH2 TRP 27 5.41 +/- 0.66 0.730% * 1.5340% (1.00 0.02 0.02) = 0.013% HG LEU 31 - HH2 TRP 27 5.31 +/- 0.37 0.658% * 0.9945% (0.65 0.02 14.37) = 0.007% QG2 VAL 18 - HH2 TRP 27 10.47 +/- 0.73 0.014% * 1.1164% (0.73 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 10.97 +/- 1.02 0.012% * 0.9325% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.81 +/- 0.82 0.015% * 0.4275% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 10.05 +/- 0.97 0.016% * 0.2692% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 14.82 +/- 0.48 0.001% * 0.3834% (0.25 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 73 (0.76, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.859, support = 2.78, residual support = 9.38: T QG1 VAL 43 - HZ3 TRP 27 2.64 +/- 0.81 63.145% * 74.6860% (0.92 2.96 8.36) = 85.424% kept QD2 LEU 73 - HZ3 TRP 27 3.66 +/- 1.02 34.496% * 23.3004% (0.49 1.75 15.42) = 14.559% kept QG1 VAL 41 - HZ3 TRP 27 6.10 +/- 0.70 0.828% * 0.5460% (1.00 0.02 0.02) = 0.008% HG LEU 31 - HZ3 TRP 27 5.45 +/- 0.30 1.210% * 0.3540% (0.65 0.02 14.37) = 0.008% QG2 VAL 18 - HZ3 TRP 27 9.07 +/- 0.52 0.087% * 0.3973% (0.73 0.02 0.02) = 0.001% QG2 THR 46 - HZ3 TRP 27 9.81 +/- 0.93 0.070% * 0.3319% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HZ3 TRP 27 8.12 +/- 0.74 0.145% * 0.1521% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 11.51 +/- 1.05 0.016% * 0.0958% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 14.75 +/- 0.38 0.004% * 0.1364% (0.25 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.74, residual support = 15.4: T QD1 LEU 73 - HZ3 TRP 27 2.08 +/- 0.28 91.586% * 97.0655% (0.90 2.74 15.42) = 99.981% kept QG2 VAL 41 - HZ3 TRP 27 3.64 +/- 0.70 5.884% * 0.2194% (0.28 0.02 0.02) = 0.015% QD2 LEU 98 - HZ3 TRP 27 4.61 +/- 0.88 2.037% * 0.1217% (0.15 0.02 0.02) = 0.003% QD2 LEU 80 - HZ3 TRP 27 7.03 +/- 0.92 0.130% * 0.4151% (0.53 0.02 5.59) = 0.001% QD1 LEU 80 - HZ3 TRP 27 6.49 +/- 1.46 0.343% * 0.1217% (0.15 0.02 5.59) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 10.33 +/- 0.45 0.009% * 0.7075% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.83 +/- 0.68 0.004% * 0.6590% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 11.34 +/- 0.87 0.005% * 0.2435% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 14.77 +/- 0.43 0.001% * 0.4467% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.763, support = 1.83, residual support = 14.4: T QD2 LEU 31 - HZ3 TRP 27 3.33 +/- 0.27 91.685% * 97.4088% (0.76 1.83 14.37) = 99.873% kept QG2 VAL 83 - HZ3 TRP 27 5.43 +/- 0.57 7.451% * 1.3861% (1.00 0.02 4.83) = 0.115% QD1 ILE 89 - HZ3 TRP 27 7.61 +/- 0.53 0.864% * 1.2050% (0.87 0.02 0.02) = 0.012% Distance limit 5.21 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 = 0.763, support = 1.83, residual support = 14.3: QD2 LEU 31 - HH2 TRP 27 3.12 +/- 0.21 91.350% * 97.4087% (0.76 1.83 14.37) = 99.868% kept QG2 VAL 83 - HH2 TRP 27 5.05 +/- 0.59 7.352% * 1.3862% (1.00 0.02 4.83) = 0.114% QD1 ILE 89 - HH2 TRP 27 6.70 +/- 0.50 1.298% * 1.2051% (0.87 0.02 0.02) = 0.018% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 1.8, residual support = 15.4: QD1 LEU 73 - HH2 TRP 27 3.54 +/- 0.35 34.867% * 95.7591% (1.00 1.80 15.42) = 99.710% kept QG2 VAL 41 - HH2 TRP 27 3.11 +/- 0.60 63.919% * 0.1440% (0.14 0.02 0.02) = 0.275% QD2 LEU 80 - HH2 TRP 27 7.99 +/- 0.95 0.355% * 0.8133% (0.76 0.02 5.59) = 0.009% QG1 VAL 83 - HH2 TRP 27 6.94 +/- 0.59 0.735% * 0.1642% (0.15 0.02 4.83) = 0.004% QD1 LEU 63 - HH2 TRP 27 10.42 +/- 0.46 0.047% * 1.0618% (1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 10.27 +/- 0.75 0.049% * 0.5599% (0.53 0.02 0.02) = 0.001% QD2 LEU 63 - HH2 TRP 27 11.86 +/- 0.65 0.023% * 0.6455% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HH2 TRP 27 14.71 +/- 0.37 0.006% * 0.8522% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 97.2: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 1.09 97.23) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 6.25: HZ2 TRP 87 - HZ2 TRP 27 2.32 +/- 0.34 99.940% * 94.8916% (0.98 0.75 6.25) = 99.999% kept HD21 ASN 28 - HZ2 TRP 27 9.20 +/- 0.99 0.034% * 2.2393% (0.87 0.02 44.24) = 0.001% QE PHE 60 - HZ2 TRP 27 10.11 +/- 0.63 0.025% * 1.7733% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HZ2 TRP 27 17.57 +/- 0.60 0.001% * 0.6437% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 20.38 +/- 0.62 0.000% * 0.4521% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.897, support = 1.2, residual support = 97.2: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 97.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 6.25: HE1 TRP 87 - HZ2 TRP 27 2.75 +/- 0.54 100.000% *100.0000% (0.92 2.00 6.25) = 100.000% kept Distance limit 5.50 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 = 0.525, support = 3.73, residual support = 13.8: T QD2 LEU 31 - HZ2 TRP 27 3.07 +/- 0.17 83.386% * 65.9084% (0.49 4.00 14.37) = 90.657% kept T QG2 VAL 43 - HZ2 TRP 27 4.21 +/- 0.62 16.614% * 34.0916% (0.90 1.12 8.36) = 9.343% kept Distance limit 4.96 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 = 0.897, support = 1.89, residual support = 11.8: T QD1 ILE 89 - QD PHE 45 2.57 +/- 0.19 98.388% * 98.0026% (0.90 1.89 11.81) = 99.981% kept QG2 VAL 83 - QD PHE 45 5.31 +/- 0.30 1.518% * 1.1571% (1.00 0.02 0.58) = 0.018% QD2 LEU 31 - QD PHE 45 8.30 +/- 0.29 0.094% * 0.8403% (0.73 0.02 0.02) = 0.001% Distance limit 4.79 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 = 0.967, support = 2.93, residual support = 10.1: QD1 ILE 89 - QE PHE 45 2.64 +/- 0.16 77.881% * 61.2558% (0.97 3.11 11.81) = 85.014% kept QG2 VAL 83 - QE PHE 45 3.39 +/- 0.35 21.844% * 38.4966% (0.98 1.92 0.58) = 14.985% kept QD2 LEU 31 - QE PHE 45 6.86 +/- 0.30 0.275% * 0.2476% (0.61 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.7: T QG1 VAL 75 - QD PHE 45 2.26 +/- 0.20 99.984% * 99.3501% (1.00 2.96 17.74) = 100.000% kept QD1 LEU 115 - QD PHE 45 9.98 +/- 0.38 0.016% * 0.6499% (0.97 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 17.7: T HB VAL 75 - QD PHE 45 3.19 +/- 0.20 99.240% * 97.4515% (0.99 2.00 17.74) = 99.996% kept HG3 LYS+ 74 - QD PHE 45 8.42 +/- 0.13 0.311% * 0.3690% (0.38 0.02 0.02) = 0.001% QG2 ILE 103 - QD PHE 45 9.05 +/- 0.38 0.217% * 0.4786% (0.49 0.02 0.02) = 0.001% QD2 LEU 40 - QD PHE 45 9.88 +/- 0.22 0.123% * 0.6361% (0.65 0.02 0.02) = 0.001% QD1 LEU 67 - QD PHE 45 11.44 +/- 0.36 0.051% * 0.5964% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 12.55 +/- 0.19 0.029% * 0.3354% (0.34 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.45 +/- 0.35 0.030% * 0.1331% (0.14 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 2.68, residual support = 10.7: T QG2 THR 77 - QD PHE 45 2.77 +/- 0.25 95.318% * 94.7992% (0.65 2.68 10.74) = 99.979% kept HB3 LEU 80 - QD PHE 45 5.60 +/- 1.23 3.066% * 0.4099% (0.38 0.02 0.02) = 0.014% QB ALA 88 - QD PHE 45 7.24 +/- 0.19 0.346% * 1.0539% (0.97 0.02 0.02) = 0.004% T HB3 ASP- 44 - QD PHE 45 5.85 +/- 0.17 1.220% * 0.2161% (0.20 0.02 12.62) = 0.003% HG2 LYS+ 111 - QD PHE 45 12.33 +/- 0.53 0.014% * 0.6624% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.60 +/- 0.38 0.012% * 0.5746% (0.53 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 11.53 +/- 0.26 0.020% * 0.3036% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.04 +/- 0.30 0.003% * 0.9473% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.71 +/- 0.39 0.001% * 1.0330% (0.95 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.767, support = 0.75, residual support = 26.1: QG2 THR 94 - QD PHE 45 3.64 +/- 0.32 84.043% * 67.1270% (0.80 0.75 27.17) = 93.227% kept HG12 ILE 89 - QD PHE 45 4.89 +/- 0.24 15.832% * 25.8744% (0.31 0.75 11.81) = 6.769% kept HB3 LEU 71 - QD PHE 45 13.53 +/- 0.78 0.037% * 2.2157% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 111 - QD PHE 45 12.45 +/- 0.43 0.059% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 15.78 +/- 0.50 0.014% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 15.64 +/- 0.30 0.014% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 17.7: T QG1 VAL 75 - QE PHE 45 2.18 +/- 0.24 99.994% * 99.3041% (0.90 2.31 17.74) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.56 +/- 0.37 0.006% * 0.6959% (0.73 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.589, support = 0.728, residual support = 11.5: HB ILE 89 - QE PHE 45 3.39 +/- 0.42 35.826% * 94.4406% (0.61 0.75 11.81) = 97.132% kept HB VAL 43 - QE PHE 45 3.02 +/- 0.54 63.898% * 1.5584% (0.38 0.02 0.02) = 2.859% QD LYS+ 81 - QE PHE 45 7.73 +/- 0.61 0.224% * 1.2816% (0.31 0.02 0.02) = 0.008% QG1 ILE 56 - QE PHE 45 10.41 +/- 0.18 0.035% * 0.6407% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 99 - QE PHE 45 13.27 +/- 0.44 0.009% * 1.1545% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 45 13.50 +/- 0.62 0.008% * 0.9244% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.7: HB3 MET 96 - QE PHE 45 3.44 +/- 0.29 99.886% * 93.6219% (0.45 2.00 9.70) = 99.998% kept HB VAL 18 - QE PHE 45 12.08 +/- 0.51 0.059% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.87 +/- 0.32 0.026% * 1.7442% (0.84 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 16.95 +/- 0.32 0.008% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 14.81 +/- 0.35 0.017% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 19.45 +/- 1.18 0.004% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 1.96, residual support = 9.69: T HB2 MET 96 - QE PHE 45 3.57 +/- 0.18 86.346% * 80.7456% (0.22 1.97 9.70) = 99.803% kept QG GLN 90 - QE PHE 45 5.71 +/- 1.46 12.223% * 0.8216% (0.22 0.02 0.02) = 0.144% HB3 ASP- 76 - QE PHE 45 7.61 +/- 0.23 1.005% * 2.6799% (0.73 0.02 0.02) = 0.039% HG3 MET 92 - QE PHE 45 11.25 +/- 0.96 0.134% * 3.5616% (0.97 0.02 0.02) = 0.007% HB2 ASP- 105 - QE PHE 45 11.61 +/- 0.37 0.077% * 3.4068% (0.92 0.02 0.02) = 0.004% HB2 GLU- 29 - QE PHE 45 12.86 +/- 0.32 0.042% * 3.3097% (0.90 0.02 0.02) = 0.002% T HB3 PHE 72 - QE PHE 45 10.48 +/- 0.30 0.140% * 0.6463% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - QE PHE 45 15.17 +/- 0.25 0.015% * 1.9417% (0.53 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.39 +/- 0.70 0.010% * 2.3874% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 17.20 +/- 0.97 0.008% * 0.4995% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.0, residual support = 77.2: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.520% * 97.4552% (0.53 1.00 77.18) = 99.987% kept HZ3 TRP 27 - QE PHE 45 5.64 +/- 0.59 0.480% * 2.5448% (0.69 0.02 0.02) = 0.013% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.22, residual support = 77.2: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.999% * 98.1496% (0.65 3.22 77.18) = 100.000% kept HD2 HIS 122 - QE PHE 45 15.46 +/- 0.35 0.001% * 0.8457% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.52 +/- 0.93 0.000% * 0.8180% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.70 +/- 1.08 0.000% * 0.1866% (0.20 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.7: HB3 MET 96 - QD PHE 45 3.99 +/- 0.26 99.645% * 96.5080% (0.80 2.00 9.70) = 99.998% kept HB VAL 18 - QD PHE 45 11.27 +/- 0.45 0.209% * 0.4111% (0.34 0.02 0.02) = 0.001% HB2 LEU 40 - QD PHE 45 14.42 +/- 0.33 0.048% * 1.2052% (1.00 0.02 0.02) = 0.001% HB3 ARG+ 54 - QD PHE 45 14.73 +/- 0.32 0.043% * 0.7310% (0.61 0.02 0.02) = 0.000% HB2 LEU 67 - QD PHE 45 14.47 +/- 0.38 0.046% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.75 +/- 1.14 0.008% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 27.69 +/- 2.26 0.001% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 1.94, residual support = 9.1: HB2 MET 96 - QD PHE 45 4.58 +/- 0.10 86.485% * 63.5250% (0.87 2.00 9.70) = 93.748% kept HB3 ASP- 76 - QD PHE 45 6.51 +/- 0.23 10.754% * 33.9973% (0.92 1.01 0.02) = 6.239% kept HG3 MET 92 - QD PHE 45 9.35 +/- 0.98 1.972% * 0.2498% (0.34 0.02 0.02) = 0.008% HB2 ASP- 105 - QD PHE 45 11.42 +/- 0.37 0.371% * 0.5318% (0.73 0.02 0.02) = 0.003% HB VAL 70 - QD PHE 45 14.13 +/- 0.28 0.102% * 0.3283% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 14.30 +/- 0.71 0.099% * 0.2749% (0.38 0.02 0.02) = 0.000% HB2 GLU- 25 - QD PHE 45 14.36 +/- 0.40 0.093% * 0.2036% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - QD PHE 45 17.79 +/- 0.69 0.026% * 0.7068% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 45 14.25 +/- 0.33 0.097% * 0.1826% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.2: O T HB3 PHE 45 - QD PHE 45 2.35 +/- 0.02 99.867% * 98.1637% (0.80 4.62 77.18) = 100.000% kept HB VAL 107 - QD PHE 45 7.46 +/- 0.59 0.105% * 0.1994% (0.38 0.02 0.02) = 0.000% HB3 ASP- 86 - QD PHE 45 9.67 +/- 0.41 0.021% * 0.4608% (0.87 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.48 +/- 0.56 0.005% * 0.4254% (0.80 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 16.50 +/- 0.41 0.001% * 0.5127% (0.97 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.97 +/- 0.25 0.001% * 0.2382% (0.45 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.91, residual support = 77.2: O T HB2 PHE 45 - QD PHE 45 2.47 +/- 0.03 99.913% * 99.1996% (0.97 3.91 77.18) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.11 +/- 0.30 0.082% * 0.2764% (0.53 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 12.75 +/- 0.65 0.006% * 0.5241% (1.00 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.2: HB THR 94 - QD PHE 45 3.80 +/- 0.34 96.785% * 93.8952% (0.69 2.96 27.17) = 99.980% kept QB SER 85 - QD PHE 45 7.85 +/- 0.38 1.376% * 0.8745% (0.95 0.02 0.02) = 0.013% QB SER 48 - QD PHE 45 9.35 +/- 0.27 0.502% * 0.7403% (0.80 0.02 0.02) = 0.004% HA ALA 88 - QD PHE 45 8.39 +/- 0.34 0.973% * 0.1426% (0.15 0.02 0.02) = 0.002% HD2 PRO 52 - QD PHE 45 10.58 +/- 0.39 0.227% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.87 +/- 0.14 0.044% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 17.06 +/- 0.31 0.013% * 0.8291% (0.90 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.40 +/- 0.30 0.036% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 18.13 +/- 0.39 0.009% * 0.8745% (0.95 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 18.98 +/- 0.31 0.007% * 0.8922% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 18.00 +/- 0.48 0.009% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 16.17 +/- 0.36 0.018% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.8, residual support = 12.6: HA ASP- 44 - QD PHE 45 3.63 +/- 0.14 80.022% * 92.7645% (0.34 3.81 12.62) = 99.893% kept HB THR 77 - QD PHE 45 4.72 +/- 0.30 17.554% * 0.3974% (0.28 0.02 10.74) = 0.094% HA SER 85 - QD PHE 45 7.57 +/- 0.40 1.014% * 0.3974% (0.28 0.02 0.02) = 0.005% HA ASP- 86 - QD PHE 45 9.82 +/- 0.36 0.210% * 1.4011% (0.98 0.02 0.02) = 0.004% HA TRP 87 - QD PHE 45 7.50 +/- 0.31 1.074% * 0.2205% (0.15 0.02 0.02) = 0.003% HA LEU 104 - QD PHE 45 14.01 +/- 0.27 0.025% * 1.1939% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.17 +/- 0.27 0.097% * 0.2829% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 20.01 +/- 0.55 0.003% * 1.4262% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 25.40 +/- 1.00 0.001% * 1.3795% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 27.62 +/- 1.64 0.000% * 0.5365% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 77.2: HA PHE 45 - QD PHE 45 3.10 +/- 0.04 99.156% * 96.5600% (0.25 4.62 77.18) = 99.996% kept HA MET 92 - QD PHE 45 7.55 +/- 0.86 0.785% * 0.4184% (0.25 0.02 0.02) = 0.003% HA VAL 41 - QD PHE 45 10.78 +/- 0.17 0.056% * 1.3436% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 17.53 +/- 0.44 0.003% * 1.6780% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.91, residual support = 77.2: HN PHE 45 - QD PHE 45 2.24 +/- 0.16 98.767% * 98.5489% (0.45 4.91 77.18) = 99.995% kept HN ASP- 44 - QD PHE 45 4.70 +/- 0.13 1.210% * 0.4011% (0.45 0.02 12.62) = 0.005% HN ALA 110 - QD PHE 45 9.41 +/- 0.37 0.019% * 0.6145% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.52 +/- 0.33 0.003% * 0.4355% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 77.2: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.996% * 97.6566% (0.98 1.00 77.18) = 100.000% kept QD PHE 72 - HZ PHE 45 11.93 +/- 0.38 0.004% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 21.33 +/- 1.05 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.43, support = 4.57, residual support = 71.6: HN TRP 49 - HD1 TRP 49 1.73 +/- 0.08 95.000% * 34.5176% (0.38 4.69 78.59) = 90.953% kept HN CYS 50 - HD1 TRP 49 2.84 +/- 0.14 4.999% * 65.2444% (0.98 3.39 1.50) = 9.047% kept HN VAL 83 - HD1 TRP 49 15.98 +/- 0.41 0.000% * 0.2380% (0.61 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.04, residual support = 78.6: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.04 78.59) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 78.6: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 78.59) = 100.000% kept QD PHE 97 - HZ2 TRP 49 17.72 +/- 0.38 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 21.77 +/- 0.77 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 78.6: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 78.59) = 100.000% kept Distance limit 5.48 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 = 78.6: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 78.59) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 24.66 +/- 0.56 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.929, support = 0.949, residual support = 5.08: QG2 VAL 83 - HZ PHE 45 2.80 +/- 0.28 83.509% * 22.2573% (0.99 0.42 0.58) = 59.941% kept QD1 ILE 89 - HZ PHE 45 3.83 +/- 0.24 16.150% * 76.8935% (0.84 1.74 11.81) = 40.049% kept QD2 LEU 31 - HZ PHE 45 7.11 +/- 0.34 0.340% * 0.8492% (0.80 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 4.52, residual support = 78.6: O T HB2 TRP 49 - HD1 TRP 49 3.92 +/- 0.01 99.721% * 98.0602% (0.65 4.52 78.59) = 99.999% kept HA VAL 75 - HD1 TRP 49 12.38 +/- 0.21 0.102% * 0.3795% (0.57 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 12.79 +/- 0.67 0.088% * 0.1864% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 13.92 +/- 0.38 0.051% * 0.3006% (0.45 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 14.77 +/- 0.22 0.035% * 0.2069% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 23.41 +/- 0.31 0.002% * 0.4868% (0.73 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 24.20 +/- 0.34 0.002% * 0.3795% (0.57 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.52, residual support = 78.6: O T HB3 TRP 49 - HD1 TRP 49 3.05 +/- 0.05 99.995% * 99.6432% (0.90 4.52 78.59) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 16.16 +/- 0.30 0.005% * 0.3568% (0.73 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.46, residual support = 14.9: QB ALA 47 - HD1 TRP 49 1.83 +/- 0.09 99.999% * 98.9400% (0.84 3.46 14.89) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 15.71 +/- 0.29 0.000% * 0.4966% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 16.69 +/- 1.00 0.000% * 0.2567% (0.38 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 17.34 +/- 0.28 0.000% * 0.3066% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.5: HB3 PRO 52 - HZ2 TRP 49 4.05 +/- 0.03 99.089% * 82.8881% (0.87 0.75 3.50) = 99.984% kept HG2 ARG+ 54 - HZ2 TRP 49 9.92 +/- 0.21 0.460% * 1.7504% (0.69 0.02 0.02) = 0.010% HB3 GLN 90 - HZ2 TRP 49 10.60 +/- 0.65 0.326% * 1.1424% (0.45 0.02 0.02) = 0.005% QB LYS+ 81 - HZ2 TRP 49 13.44 +/- 0.68 0.081% * 0.9564% (0.38 0.02 0.02) = 0.001% QB LYS+ 106 - HZ2 TRP 49 16.35 +/- 0.59 0.023% * 0.8692% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 20.55 +/- 0.58 0.006% * 1.6484% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 22.30 +/- 0.41 0.004% * 1.5455% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.41 +/- 0.48 0.003% * 1.8503% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 23.39 +/- 0.52 0.003% * 1.1424% (0.45 0.02 0.02) = 0.000% T HG LEU 123 - HZ2 TRP 49 26.36 +/- 0.71 0.001% * 2.2103% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 22.26 +/- 0.47 0.004% * 0.7085% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.39 +/- 0.27 0.001% * 1.3406% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 30.55 +/- 0.45 0.001% * 1.9474% (0.76 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.8, residual support = 14.9: QB ALA 47 - HZ2 TRP 49 3.90 +/- 0.04 99.895% * 97.7477% (0.69 1.80 14.89) = 99.999% kept HG2 LYS+ 112 - HZ2 TRP 49 13.38 +/- 1.02 0.067% * 0.3949% (0.25 0.02 0.02) = 0.000% QG1 VAL 42 - HZ2 TRP 49 15.43 +/- 0.33 0.026% * 0.8967% (0.57 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.83 +/- 0.22 0.011% * 0.9606% (0.61 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.339, support = 0.746, residual support = 3.48: HG2 PRO 52 - HH2 TRP 49 3.28 +/- 0.24 92.989% * 73.0242% (0.34 0.75 3.50) = 99.492% kept HG2 MET 92 - HH2 TRP 49 5.53 +/- 1.11 6.981% * 4.9520% (0.87 0.02 0.02) = 0.507% QG GLU- 114 - HH2 TRP 49 14.11 +/- 0.92 0.017% * 4.5712% (0.80 0.02 0.02) = 0.001% HB2 GLU- 79 - HH2 TRP 49 16.79 +/- 0.42 0.006% * 4.1454% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HH2 TRP 49 16.15 +/- 0.36 0.007% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.38 +/- 0.98 0.000% * 1.4235% (0.25 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 36.42 +/- 2.44 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 37.27 +/- 0.52 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 28.43 +/- 1.09 0.000% * 0.8808% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 30.15 +/- 0.51 0.000% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.5: HB3 PRO 52 - HH2 TRP 49 3.83 +/- 0.18 99.256% * 92.8146% (0.87 2.00 3.50) = 99.994% kept HG2 ARG+ 54 - HH2 TRP 49 9.00 +/- 0.27 0.622% * 0.7350% (0.69 0.02 0.02) = 0.005% HB3 GLN 90 - HH2 TRP 49 12.80 +/- 0.66 0.078% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HH2 TRP 49 15.58 +/- 0.70 0.024% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 17.81 +/- 0.59 0.010% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 22.02 +/- 0.61 0.003% * 0.6922% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 24.31 +/- 0.41 0.002% * 0.6490% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 25.30 +/- 0.50 0.001% * 0.7770% (0.73 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 26.74 +/- 0.82 0.001% * 0.9281% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 23.02 +/- 0.53 0.002% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 25.44 +/- 0.53 0.001% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 28.33 +/- 0.26 0.001% * 0.5629% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.73 +/- 0.49 0.000% * 0.8177% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.39, residual support = 20.0: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.463% * 94.3567% (0.25 2.39 19.98) = 99.989% kept HD2 ARG+ 54 - QD PHE 55 5.29 +/- 0.37 0.481% * 1.9203% (0.61 0.02 2.45) = 0.010% HB3 CYS 53 - QD PHE 55 8.44 +/- 0.22 0.027% * 1.6658% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 55 8.37 +/- 0.38 0.029% * 1.0800% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 20.79 +/- 0.50 0.000% * 0.9772% (0.31 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.69, residual support = 20.0: HA PHE 55 - QD PHE 55 2.83 +/- 0.14 98.418% * 96.2072% (0.84 1.69 19.98) = 99.978% kept HA ALA 110 - QD PHE 55 5.79 +/- 0.31 1.546% * 1.3633% (1.00 0.02 0.47) = 0.022% HA VAL 107 - QD PHE 55 11.88 +/- 0.32 0.019% * 0.4661% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 16.05 +/- 0.82 0.003% * 1.3186% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.33 +/- 0.89 0.012% * 0.3042% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.96 +/- 0.23 0.002% * 0.3407% (0.25 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.8, support = 0.474, residual support = 0.472: QB ALA 110 - QD PHE 55 3.84 +/- 0.28 97.467% * 71.7294% (0.80 0.47 0.47) = 99.947% kept HB3 LEU 115 - QD PHE 55 7.42 +/- 0.42 2.179% * 1.1663% (0.31 0.02 0.02) = 0.036% QB ALA 61 - QD PHE 55 10.51 +/- 0.23 0.256% * 3.6466% (0.97 0.02 0.02) = 0.013% T QG LYS+ 66 - QD PHE 55 14.70 +/- 0.60 0.034% * 3.5744% (0.95 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 19.09 +/- 0.71 0.007% * 3.7786% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 55 19.82 +/- 0.38 0.006% * 3.0257% (0.80 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 20.82 +/- 0.69 0.004% * 3.1562% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 16.87 +/- 0.36 0.014% * 0.6618% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 55 17.71 +/- 0.99 0.011% * 0.7478% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 22.28 +/- 0.51 0.003% * 2.7438% (0.73 0.02 0.02) = 0.000% T HG LEU 67 - QD PHE 55 18.59 +/- 0.96 0.009% * 0.8413% (0.22 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 19.90 +/- 0.57 0.005% * 1.1663% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 21.11 +/- 0.64 0.004% * 1.1663% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.40 +/- 1.52 0.001% * 2.5956% (0.69 0.02 0.02) = 0.000% Distance limit 5.15 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): 7 chemical-shift based assignments, quality = 0.854, support = 0.0195, residual support = 0.0195: QD2 LEU 115 - QD PHE 55 6.58 +/- 0.18 89.334% * 17.2492% (0.87 0.02 0.02) = 89.727% kept QD1 LEU 63 - QD PHE 55 10.21 +/- 0.39 6.594% * 19.8413% (1.00 0.02 0.02) = 7.618% kept QD2 LEU 63 - QD PHE 55 11.58 +/- 0.76 3.302% * 10.4622% (0.53 0.02 0.02) = 2.012% QD1 LEU 73 - QD PHE 55 17.56 +/- 0.20 0.251% * 19.8413% (1.00 0.02 0.02) = 0.290% T QD2 LEU 80 - QD PHE 55 18.36 +/- 0.48 0.195% * 16.6097% (0.84 0.02 0.02) = 0.189% QD1 LEU 104 - QD PHE 55 18.34 +/- 0.30 0.192% * 12.0611% (0.61 0.02 0.02) = 0.135% QG1 VAL 83 - QD PHE 55 19.59 +/- 0.34 0.131% * 3.9353% (0.20 0.02 0.02) = 0.030% Distance limit 5.40 A violated in 20 structures by 1.10 A, eliminated. Peak unassigned. Peak 126 (3.16, 7.33, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: HB3 PHE 59 - QE PHE 95 3.50 +/- 0.32 99.978% * 72.5341% (0.99 0.02 0.02) = 99.992% kept HB3 TRP 49 - QE PHE 95 14.61 +/- 0.26 0.022% * 27.4659% (0.38 0.02 0.02) = 0.008% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.272, support = 2.8, residual support = 40.0: HB VAL 107 - QE PHE 95 5.13 +/- 0.49 43.318% * 90.6870% (0.28 2.86 40.87) = 97.821% kept T QE LYS+ 112 - QE PHE 95 5.06 +/- 0.66 50.440% * 1.5673% (0.69 0.02 0.02) = 1.969% HB3 PHE 45 - QE PHE 95 7.80 +/- 0.27 3.155% * 1.5673% (0.69 0.02 1.89) = 0.123% T HB3 ASP- 62 - QE PHE 95 8.14 +/- 0.37 2.439% * 1.2918% (0.57 0.02 0.02) = 0.078% HG3 MET 96 - QE PHE 95 10.19 +/- 0.27 0.614% * 0.4515% (0.20 0.02 11.99) = 0.007% HB3 ASP- 86 - QE PHE 95 17.17 +/- 0.34 0.027% * 2.1584% (0.95 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 95 21.37 +/- 0.66 0.007% * 2.2766% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.75, residual support = 1.13: QG1 ILE 56 - QE PHE 95 1.85 +/- 0.10 99.892% * 77.1944% (0.53 0.75 1.13) = 99.997% kept HG3 PRO 93 - QE PHE 95 6.32 +/- 0.31 0.074% * 1.4685% (0.38 0.02 0.02) = 0.001% HB3 MET 92 - QE PHE 95 8.13 +/- 0.43 0.016% * 3.1330% (0.80 0.02 0.02) = 0.001% HD2 LYS+ 111 - QE PHE 95 8.92 +/- 0.53 0.009% * 2.6876% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - QE PHE 95 10.12 +/- 0.24 0.004% * 3.6118% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QE PHE 95 10.67 +/- 0.73 0.003% * 3.9039% (1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 14.96 +/- 0.63 0.000% * 3.9126% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 14.06 +/- 0.39 0.001% * 1.6085% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 15.39 +/- 0.66 0.000% * 1.6085% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.68 +/- 1.19 0.000% * 0.8711% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 40.9: QG2 VAL 107 - QE PHE 95 3.49 +/- 0.41 93.831% * 97.1636% (0.69 2.31 40.87) = 99.971% kept QG2 THR 94 - QE PHE 95 5.85 +/- 0.19 4.760% * 0.4176% (0.34 0.02 14.18) = 0.022% HB3 LYS+ 112 - QE PHE 95 7.46 +/- 0.28 1.166% * 0.4595% (0.38 0.02 0.02) = 0.006% HG13 ILE 103 - QE PHE 95 12.50 +/- 0.26 0.054% * 1.2215% (1.00 0.02 0.02) = 0.001% T QB ALA 20 - QE PHE 95 10.69 +/- 0.38 0.144% * 0.1889% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 12.83 +/- 0.41 0.046% * 0.5489% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.899, support = 1.92, residual support = 5.27: QD2 LEU 115 - QE PHE 95 4.24 +/- 0.22 56.256% * 66.7107% (0.87 2.25 6.34) = 75.712% kept QD1 LEU 63 - QE PHE 95 4.56 +/- 0.34 38.619% * 31.1240% (1.00 0.91 1.91) = 24.249% kept QD2 LEU 63 - QE PHE 95 6.54 +/- 0.45 4.640% * 0.3601% (0.53 0.02 1.91) = 0.034% QD1 LEU 73 - QE PHE 95 10.35 +/- 0.24 0.262% * 0.6829% (1.00 0.02 0.02) = 0.004% T QD2 LEU 80 - QE PHE 95 12.66 +/- 0.48 0.079% * 0.5717% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 95 12.24 +/- 0.29 0.096% * 0.4151% (0.61 0.02 0.02) = 0.001% QG1 VAL 83 - QE PHE 95 13.74 +/- 0.34 0.048% * 0.1355% (0.20 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 6.34: T QD1 LEU 115 - QE PHE 95 2.51 +/- 0.45 99.627% * 97.1001% (0.34 1.50 6.34) = 99.993% kept QB ALA 64 - QE PHE 95 7.48 +/- 0.40 0.263% * 2.1488% (0.57 0.02 0.02) = 0.006% QG1 VAL 75 - QE PHE 95 8.64 +/- 0.65 0.109% * 0.7511% (0.20 0.02 0.02) = 0.001% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.12, residual support = 70.2: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 98.263% * 96.3483% (0.84 1.12 70.23) = 99.994% kept HN LEU 63 - QD PHE 60 4.63 +/- 0.56 1.734% * 0.3170% (0.15 0.02 11.67) = 0.006% HZ2 TRP 87 - QD PHE 60 13.27 +/- 0.48 0.002% * 1.8427% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 18.44 +/- 0.60 0.000% * 1.4920% (0.73 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.81, residual support = 70.2: O T HB3 PHE 60 - QD PHE 60 2.52 +/- 0.18 99.875% * 98.5611% (0.73 3.81 70.23) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.75 +/- 0.52 0.061% * 0.1248% (0.18 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 9.14 +/- 0.52 0.045% * 0.1100% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 12.02 +/- 0.97 0.009% * 0.3750% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 12.32 +/- 0.49 0.008% * 0.0965% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 17.59 +/- 0.69 0.001% * 0.4896% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 16.01 +/- 0.48 0.002% * 0.2431% (0.34 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 0.0194, residual support = 0.568: QD2 LEU 73 - QD PHE 60 6.54 +/- 0.65 62.384% * 24.7461% (0.84 0.02 0.90) = 62.174% kept QD1 ILE 56 - QD PHE 60 7.46 +/- 0.34 29.435% * 29.3642% (0.99 0.02 0.02) = 34.810% kept T QG1 VAL 41 - QD PHE 60 9.67 +/- 0.19 6.042% * 5.1885% (0.18 0.02 0.02) = 1.263% HG3 LYS+ 121 - QD PHE 60 12.85 +/- 0.90 1.309% * 20.3506% (0.69 0.02 0.02) = 1.073% HG LEU 31 - QD PHE 60 13.55 +/- 0.53 0.830% * 20.3506% (0.69 0.02 0.02) = 0.680% Distance limit 4.86 A violated in 20 structures by 1.23 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.41, residual support = 1.62: QB ALA 64 - QD PHE 60 3.59 +/- 0.10 100.000% *100.0000% (0.95 1.41 1.62) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.08, residual support = 62.5: HN PHE 97 - QD PHE 97 2.70 +/- 0.27 99.902% * 99.3257% (0.97 4.08 62.54) = 100.000% kept HN LEU 115 - QD PHE 97 9.03 +/- 0.22 0.086% * 0.4863% (0.97 0.02 0.02) = 0.000% HN ASP- 113 - QD PHE 97 12.66 +/- 0.24 0.011% * 0.0997% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 22.84 +/- 1.28 0.000% * 0.0882% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.632, support = 0.019, residual support = 0.019: HA THR 118 - QD PHE 97 7.06 +/- 0.27 61.449% * 16.5844% (0.61 0.02 0.02) = 58.591% kept HA ILE 119 - QD PHE 97 7.96 +/- 0.20 30.149% * 20.8964% (0.76 0.02 0.02) = 36.221% kept HA ALA 84 - QD PHE 97 12.42 +/- 0.17 2.094% * 13.3093% (0.49 0.02 0.02) = 1.602% HA VAL 75 - QD PHE 97 12.94 +/- 0.17 1.652% * 14.3858% (0.53 0.02 0.02) = 1.366% HA2 GLY 109 - QD PHE 97 11.86 +/- 0.22 2.774% * 8.4394% (0.31 0.02 0.02) = 1.346% HD3 PRO 58 - QD PHE 97 12.76 +/- 0.24 1.804% * 7.6024% (0.28 0.02 0.02) = 0.788% HB2 TRP 49 - QD PHE 97 21.43 +/- 0.22 0.079% * 18.7822% (0.69 0.02 0.02) = 0.086% Distance limit 5.22 A violated in 20 structures by 1.39 A, eliminated. Peak unassigned. Peak 142 (2.98, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.44, residual support = 62.5: O T HB2 PHE 97 - QD PHE 97 2.48 +/- 0.06 98.861% * 97.4912% (0.90 2.44 62.54) = 99.995% kept QE LYS+ 106 - QD PHE 97 6.63 +/- 0.87 0.432% * 0.8440% (0.95 0.02 11.91) = 0.004% QE LYS+ 99 - QD PHE 97 5.92 +/- 0.52 0.637% * 0.1766% (0.20 0.02 0.02) = 0.001% HB3 PHE 60 - QD PHE 97 8.55 +/- 0.52 0.066% * 0.7144% (0.80 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.69 +/- 0.61 0.004% * 0.7739% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.5: O T HB3 PHE 97 - QD PHE 97 2.34 +/- 0.04 99.985% * 97.9268% (1.00 2.74 62.54) = 100.000% kept HB2 GLU- 100 - QD PHE 97 11.46 +/- 0.60 0.008% * 0.6419% (0.90 0.02 0.02) = 0.000% HB2 GLN 116 - QD PHE 97 12.07 +/- 0.13 0.005% * 0.6907% (0.97 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 14.73 +/- 0.22 0.002% * 0.5197% (0.73 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.10 +/- 0.38 0.001% * 0.2209% (0.31 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.987, residual support = 2.49: QG1 VAL 107 - QD PHE 97 3.63 +/- 0.05 99.375% * 93.5561% (0.84 0.99 2.49) = 99.993% kept HG13 ILE 119 - QD PHE 97 8.85 +/- 0.30 0.483% * 0.9329% (0.41 0.02 0.02) = 0.005% HD3 LYS+ 112 - QD PHE 97 12.73 +/- 0.87 0.057% * 2.2243% (0.98 0.02 0.02) = 0.001% HB3 LEU 31 - QD PHE 97 12.31 +/- 0.28 0.066% * 1.0174% (0.45 0.02 0.02) = 0.001% QG1 VAL 24 - QD PHE 97 15.27 +/- 0.84 0.019% * 2.2693% (1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 16.9: HB2 LEU 104 - QD PHE 97 3.74 +/- 0.06 98.094% * 98.1982% (0.69 3.30 16.92) = 99.989% kept QG2 VAL 108 - QD PHE 97 7.87 +/- 0.29 1.167% * 0.4561% (0.53 0.02 0.02) = 0.006% QD1 ILE 119 - QD PHE 97 8.80 +/- 0.19 0.582% * 0.8200% (0.95 0.02 0.02) = 0.005% HB VAL 75 - QD PHE 97 11.01 +/- 0.52 0.157% * 0.5258% (0.61 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.263, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 3.74 +/- 0.16 67.621% * 36.7154% (0.20 0.02 0.02) = 54.784% kept QG2 VAL 70 - QD PHE 97 4.25 +/- 0.19 32.379% * 63.2846% (0.34 0.02 0.02) = 45.216% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 0.0199: QB ALA 64 - QD PHE 97 8.11 +/- 0.29 96.143% * 85.0969% (1.00 0.02 0.02) = 99.302% kept QB ALA 47 - QD PHE 97 13.91 +/- 0.16 3.857% * 14.9031% (0.18 0.02 0.02) = 0.698% Distance limit 5.50 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.911, support = 0.0189, residual support = 19.9: HN LEU 115 - QD PHE 59 5.71 +/- 0.41 88.249% * 41.9018% (0.97 0.02 21.14) = 94.366% kept HN PHE 97 - QD PHE 59 9.90 +/- 0.26 3.596% * 41.9018% (0.97 0.02 0.02) = 3.846% HN ASP- 113 - QD PHE 59 8.50 +/- 0.35 8.140% * 8.5925% (0.20 0.02 0.02) = 1.785% HN ALA 12 - QD PHE 59 24.81 +/- 1.01 0.015% * 7.6039% (0.18 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 10 structures by 0.29 A, eliminated. Peak unassigned. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.42, residual support = 56.0: HA PHE 59 - QD PHE 59 2.58 +/- 0.38 97.235% * 95.2071% (0.61 2.42 56.05) = 99.976% kept HA ILE 56 - QD PHE 59 4.94 +/- 0.25 2.657% * 0.7872% (0.61 0.02 14.43) = 0.023% HA ASP- 113 - QD PHE 59 9.09 +/- 0.25 0.070% * 1.2950% (1.00 0.02 0.02) = 0.001% HA LEU 123 - QD PHE 59 10.20 +/- 0.29 0.032% * 0.6317% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 15.50 +/- 0.31 0.003% * 1.0392% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.68 +/- 0.39 0.001% * 0.8396% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 15.81 +/- 0.36 0.003% * 0.2003% (0.15 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 1.5, residual support = 20.4: T HA ILE 119 - QD PHE 59 4.32 +/- 0.08 95.272% * 95.3149% (1.00 1.50 20.38) = 99.941% kept T HA THR 118 - QD PHE 59 7.38 +/- 0.13 3.870% * 1.2049% (0.95 0.02 5.94) = 0.051% HA2 GLY 109 - QD PHE 59 9.94 +/- 0.47 0.665% * 0.8749% (0.69 0.02 0.02) = 0.006% HA ALA 84 - QD PHE 59 15.06 +/- 0.34 0.054% * 1.1048% (0.87 0.02 0.02) = 0.001% HB2 TRP 49 - QD PHE 59 16.92 +/- 0.33 0.027% * 1.2485% (0.98 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 13.39 +/- 0.50 0.113% * 0.2521% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 56.1: O HB2 PHE 59 - QD PHE 59 2.64 +/- 0.14 99.720% * 97.5743% (0.97 2.44 56.05) = 99.998% kept QB PHE 55 - QD PHE 59 7.57 +/- 0.27 0.199% * 0.6345% (0.76 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 59 10.20 +/- 0.33 0.032% * 0.5371% (0.65 0.02 0.02) = 0.000% HB3 CYS 53 - QD PHE 59 10.36 +/- 0.46 0.028% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.85 +/- 0.47 0.013% * 0.5703% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 13.17 +/- 0.69 0.007% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 56.1: O HB3 PHE 59 - QD PHE 59 2.36 +/- 0.06 99.999% * 99.7768% (0.97 2.86 56.05) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.45 +/- 0.26 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.837, support = 0.02, residual support = 20.0: HB2 PRO 58 - QD PHE 59 7.37 +/- 0.05 42.692% * 31.0944% (0.99 0.02 37.84) = 52.717% kept HB2 GLN 116 - QD PHE 59 7.14 +/- 0.32 51.274% * 20.2947% (0.65 0.02 0.02) = 41.324% kept HB3 PHE 97 - QD PHE 59 10.27 +/- 0.31 5.889% * 25.1208% (0.80 0.02 0.02) = 5.875% kept HB2 GLU- 100 - QD PHE 59 19.69 +/- 0.61 0.119% * 16.5055% (0.53 0.02 0.02) = 0.078% HG3 GLU- 25 - QD PHE 59 25.33 +/- 0.36 0.026% * 6.9845% (0.22 0.02 0.02) = 0.007% Distance limit 5.41 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.74, residual support = 14.4: T QG1 ILE 56 - QD PHE 59 3.04 +/- 0.40 99.876% * 96.8651% (0.97 1.74 14.43) = 99.999% kept QD LYS+ 106 - QD PHE 59 11.42 +/- 0.73 0.050% * 0.3942% (0.34 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.51 +/- 0.30 0.018% * 0.9253% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 14.96 +/- 0.68 0.010% * 1.1530% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 12.33 +/- 0.47 0.033% * 0.2287% (0.20 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 14.18 +/- 0.71 0.014% * 0.4337% (0.38 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.604, support = 1.56, residual support = 21.1: HB3 LEU 115 - QD PHE 59 3.01 +/- 0.92 76.700% * 66.7444% (0.65 1.50 21.14) = 91.333% kept HG LEU 115 - QD PHE 59 4.16 +/- 0.63 20.575% * 23.5051% (0.15 2.21 21.14) = 8.628% kept QB ALA 61 - QD PHE 59 6.21 +/- 0.17 0.998% * 0.9450% (0.69 0.02 0.49) = 0.017% QB ALA 110 - QD PHE 59 6.20 +/- 0.42 0.916% * 0.6168% (0.45 0.02 0.02) = 0.010% QG LYS+ 66 - QD PHE 59 7.06 +/- 0.71 0.346% * 1.3276% (0.97 0.02 0.02) = 0.008% HB3 LEU 67 - QD PHE 59 9.97 +/- 0.74 0.061% * 1.1491% (0.84 0.02 0.02) = 0.001% QB ALA 120 - QD PHE 59 7.69 +/- 0.10 0.277% * 0.2123% (0.15 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 9.38 +/- 1.04 0.071% * 0.7238% (0.53 0.02 0.02) = 0.001% HG LEU 40 - QD PHE 59 11.33 +/- 0.61 0.030% * 0.8899% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 12.63 +/- 0.47 0.017% * 1.3726% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 15.40 +/- 0.63 0.005% * 0.5163% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.34 +/- 1.55 0.002% * 1.3276% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 17.01 +/- 0.95 0.003% * 0.6696% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 2.94, residual support = 20.4: T HG13 ILE 119 - QD PHE 59 2.40 +/- 0.35 97.906% * 94.8818% (0.41 2.94 20.38) = 99.969% kept T QG1 VAL 107 - QD PHE 59 5.08 +/- 0.43 1.400% * 1.3099% (0.84 0.02 0.02) = 0.020% HD3 LYS+ 112 - QD PHE 59 5.90 +/- 1.01 0.693% * 1.5371% (0.98 0.02 0.02) = 0.011% QG1 VAL 24 - QD PHE 59 17.95 +/- 0.84 0.001% * 1.5682% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 18.61 +/- 0.52 0.001% * 0.7031% (0.45 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.908, support = 0.0195, residual support = 0.0195: QD2 LEU 123 - QD PHE 59 8.28 +/- 0.35 75.058% * 60.0043% (0.98 0.02 0.02) = 89.420% kept HG3 LYS+ 121 - QD PHE 59 10.53 +/- 0.36 18.200% * 22.9752% (0.38 0.02 0.02) = 8.302% kept HB3 LEU 104 - QD PHE 59 12.46 +/- 0.40 6.742% * 17.0205% (0.28 0.02 0.02) = 2.278% Distance limit 5.50 A violated in 20 structures by 2.48 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.975, support = 2.81, residual support = 19.4: QD2 LEU 115 - QD PHE 59 2.22 +/- 0.31 73.864% * 72.3197% (0.98 2.96 21.14) = 91.806% kept QD1 LEU 63 - QD PHE 59 3.01 +/- 0.38 18.287% * 25.9980% (0.92 1.13 0.35) = 8.171% kept QD2 LEU 63 - QD PHE 59 3.85 +/- 0.83 7.840% * 0.1702% (0.34 0.02 0.35) = 0.023% QD1 LEU 104 - QD PHE 59 11.44 +/- 0.39 0.004% * 0.3996% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 11.88 +/- 0.41 0.003% * 0.4606% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 15.14 +/- 0.56 0.001% * 0.4816% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 15.97 +/- 0.38 0.001% * 0.1702% (0.34 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 2.95, residual support = 21.1: T QD1 LEU 115 - QD PHE 59 2.64 +/- 0.34 99.645% * 99.3546% (0.84 2.95 21.14) = 99.999% kept QB ALA 64 - QD PHE 59 7.17 +/- 0.28 0.330% * 0.1243% (0.15 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 11.17 +/- 0.81 0.025% * 0.5211% (0.65 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 21.1: T HA LEU 115 - QE PHE 59 3.00 +/- 0.56 99.186% * 92.0461% (0.73 1.50 21.14) = 99.987% kept HA GLU- 114 - QE PHE 59 7.17 +/- 0.40 0.661% * 1.6864% (1.00 0.02 0.02) = 0.012% HA CYS 53 - QE PHE 59 10.13 +/- 0.33 0.113% * 0.2960% (0.18 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 16.53 +/- 0.48 0.006% * 1.4661% (0.87 0.02 0.02) = 0.000% T HA ARG+ 54 - QE PHE 59 12.90 +/- 0.29 0.025% * 0.3345% (0.20 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 17.05 +/- 0.89 0.005% * 1.6567% (0.98 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 18.78 +/- 0.67 0.003% * 1.1610% (0.69 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 20.47 +/- 0.61 0.002% * 1.3533% (0.80 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.92, residual support = 5.94: T HB THR 118 - QE PHE 59 3.34 +/- 0.25 99.940% * 97.5878% (0.95 1.92 5.94) = 100.000% kept HA ILE 89 - QE PHE 59 12.56 +/- 0.48 0.038% * 0.6509% (0.61 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 15.21 +/- 0.49 0.012% * 0.4812% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.79 +/- 0.67 0.005% * 0.6509% (0.61 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.38 +/- 1.10 0.003% * 0.4412% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 21.02 +/- 0.53 0.002% * 0.1880% (0.18 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.671, support = 0.332, residual support = 2.01: QE LYS+ 112 - QE PHE 59 6.43 +/- 0.50 12.271% * 51.3927% (1.00 0.18 0.02) = 44.037% kept HB3 ASP- 62 - QE PHE 59 6.17 +/- 0.67 15.137% * 30.5061% (0.14 0.77 6.20) = 32.244% kept HB VAL 107 - QE PHE 59 4.64 +/- 0.58 71.972% * 4.6714% (0.80 0.02 0.02) = 23.477% kept HB3 PHE 45 - QE PHE 59 10.85 +/- 0.52 0.576% * 5.8210% (1.00 0.02 0.02) = 0.234% HB3 ASP- 86 - QE PHE 59 18.57 +/- 0.60 0.022% * 2.6155% (0.45 0.02 0.02) = 0.004% HG2 GLU- 29 - QE PHE 59 22.56 +/- 0.78 0.007% * 3.5385% (0.61 0.02 0.02) = 0.002% QG GLN 32 - QE PHE 59 19.66 +/- 0.79 0.016% * 1.4547% (0.25 0.02 0.02) = 0.002% Distance limit 5.50 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): 9 chemical-shift based assignments, quality = 0.726, support = 3.89, residual support = 20.4: HG12 ILE 119 - QE PHE 59 2.12 +/- 0.16 99.902% * 95.9032% (0.73 3.89 20.38) = 99.999% kept HB2 ASP- 44 - QE PHE 59 7.31 +/- 0.82 0.077% * 0.6735% (0.99 0.02 0.02) = 0.001% HB3 PHE 72 - QE PHE 59 9.33 +/- 0.69 0.016% * 0.6780% (1.00 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 13.71 +/- 0.89 0.002% * 0.6660% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 59 14.70 +/- 1.08 0.001% * 0.6427% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.31 +/- 0.56 0.002% * 0.1694% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 17.66 +/- 0.77 0.000% * 0.6780% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 20.38 +/- 0.76 0.000% * 0.2318% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 23.17 +/- 1.67 0.000% * 0.3575% (0.53 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.65, residual support = 20.4: HG13 ILE 119 - QE PHE 59 2.35 +/- 0.59 85.471% * 97.5338% (0.73 3.65 20.38) = 99.932% kept QG1 VAL 107 - QE PHE 59 3.40 +/- 0.67 14.316% * 0.3870% (0.53 0.02 0.02) = 0.066% HD3 LYS+ 112 - QE PHE 59 7.13 +/- 0.93 0.202% * 0.6958% (0.95 0.02 0.02) = 0.002% QB ALA 20 - QE PHE 59 13.31 +/- 0.56 0.008% * 0.1834% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 17.33 +/- 0.69 0.001% * 0.5621% (0.76 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 17.55 +/- 0.93 0.001% * 0.6380% (0.87 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 2.42, residual support = 17.0: T QD2 LEU 115 - QE PHE 59 2.78 +/- 0.14 29.786% * 88.2405% (0.87 2.91 21.14) = 79.928% kept T QD1 LEU 63 - QE PHE 59 2.39 +/- 0.16 70.166% * 9.4066% (0.53 0.51 0.35) = 20.072% kept T QD1 LEU 104 - QE PHE 59 9.78 +/- 0.39 0.016% * 0.6987% (1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 9.22 +/- 0.39 0.023% * 0.1226% (0.18 0.02 0.02) = 0.000% T QD1 LEU 73 - QE PHE 59 11.26 +/- 0.60 0.007% * 0.3684% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 14.97 +/- 0.70 0.001% * 0.6280% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 15.35 +/- 0.52 0.001% * 0.5351% (0.76 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 21.1: QD1 LEU 115 - QE PHE 59 4.00 +/- 0.20 97.211% * 98.9161% (0.45 2.96 21.14) = 99.981% kept QB ALA 64 - QE PHE 59 7.46 +/- 0.39 2.519% * 0.6690% (0.45 0.02 0.02) = 0.018% QG1 VAL 75 - QE PHE 59 11.02 +/- 0.82 0.269% * 0.4149% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 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 = 0.801, support = 2.12, residual support = 5.94: QG2 THR 118 - QE PHE 59 3.23 +/- 0.15 100.000% *100.0000% (0.80 2.12 5.94) = 100.000% kept Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 1.12, residual support = 70.2: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 99.663% * 96.8555% (0.99 1.12 70.23) = 99.998% kept QE PHE 59 - QE PHE 60 6.32 +/- 0.85 0.295% * 0.4840% (0.28 0.02 16.41) = 0.001% HN LYS+ 66 - QE PHE 60 8.28 +/- 0.46 0.041% * 1.3303% (0.76 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 60 14.98 +/- 0.39 0.001% * 1.3303% (0.76 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.854, support = 2.1, residual support = 6.92: HB3 PHE 72 - QE PHE 60 2.35 +/- 0.43 65.391% * 74.8108% (0.87 2.31 7.62) = 86.857% kept HB2 ASP- 44 - QE PHE 60 2.63 +/- 0.33 34.564% * 21.4159% (0.76 0.75 2.31) = 13.143% kept HG12 ILE 119 - QE PHE 60 9.94 +/- 0.52 0.012% * 0.7325% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 60 9.64 +/- 0.98 0.013% * 0.4834% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 60 11.77 +/- 0.81 0.004% * 0.5984% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 10.22 +/- 0.90 0.011% * 0.1664% (0.22 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 12.82 +/- 0.76 0.002% * 0.6898% (0.92 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 13.69 +/- 0.44 0.001% * 0.5133% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 14.31 +/- 0.76 0.001% * 0.4231% (0.57 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 18.63 +/- 1.55 0.000% * 0.1664% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.997, support = 2.0, residual support = 7.41: HB VAL 42 - QE PHE 60 3.72 +/- 0.57 79.473% * 92.4703% (1.00 2.00 7.42) = 99.889% kept HB3 LEU 73 - QE PHE 60 6.23 +/- 0.16 4.245% * 0.9084% (0.98 0.02 0.90) = 0.052% HB3 LYS+ 74 - QE PHE 60 5.34 +/- 0.69 13.396% * 0.2311% (0.25 0.02 0.02) = 0.042% HG3 LYS+ 65 - QE PHE 60 9.12 +/- 0.89 0.494% * 0.9247% (1.00 0.02 0.02) = 0.006% QB LEU 98 - QE PHE 60 9.37 +/- 0.43 0.411% * 0.4511% (0.49 0.02 0.02) = 0.003% HB3 PRO 93 - QE PHE 60 8.84 +/- 0.42 0.572% * 0.2577% (0.28 0.02 0.02) = 0.002% HG LEU 98 - QE PHE 60 8.46 +/- 0.99 0.855% * 0.1623% (0.18 0.02 0.02) = 0.002% HG3 LYS+ 106 - QE PHE 60 11.61 +/- 1.07 0.143% * 0.7741% (0.84 0.02 0.02) = 0.002% T QB ALA 84 - QE PHE 60 10.27 +/- 0.23 0.220% * 0.2311% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 33 - QE PHE 60 13.23 +/- 0.33 0.048% * 0.9247% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 112 - QE PHE 60 14.90 +/- 0.55 0.025% * 0.8555% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE PHE 60 12.52 +/- 1.15 0.086% * 0.2063% (0.22 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 60 15.59 +/- 0.73 0.018% * 0.7083% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - QE PHE 60 16.45 +/- 1.15 0.013% * 0.8944% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.508, support = 0.02, residual support = 0.02: T QD1 ILE 56 - QE PHE 60 9.12 +/- 0.36 81.470% * 10.7137% (0.20 0.02 0.02) = 51.385% kept QD2 LEU 123 - QE PHE 60 13.18 +/- 0.52 9.128% * 49.9748% (0.92 0.02 0.02) = 26.855% kept HG3 LYS+ 121 - QE PHE 60 13.28 +/- 1.11 9.402% * 39.3116% (0.73 0.02 0.02) = 21.760% kept Distance limit 5.50 A violated in 20 structures by 3.31 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.422, support = 1.88, residual support = 6.46: QG1 VAL 42 - QE PHE 60 2.14 +/- 0.49 88.819% * 38.8408% (0.34 2.00 7.42) = 83.586% kept QB ALA 64 - QE PHE 60 3.56 +/- 0.31 11.170% * 60.6487% (0.84 1.28 1.62) = 16.414% kept QB ALA 47 - QE PHE 60 10.74 +/- 0.31 0.011% * 0.5105% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 1.69, residual support = 2.92: HB2 ASP- 44 - QD PHE 60 2.86 +/- 0.35 90.428% * 43.0991% (0.87 1.61 2.31) = 88.549% kept HB3 PHE 72 - QD PHE 60 4.34 +/- 0.23 9.265% * 54.3912% (0.76 2.30 7.62) = 11.449% kept HG12 ILE 119 - QD PHE 60 8.15 +/- 0.46 0.229% * 0.2110% (0.34 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 60 11.02 +/- 0.88 0.035% * 0.5853% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 13.06 +/- 0.70 0.013% * 0.5168% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 13.11 +/- 0.64 0.013% * 0.4250% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 12.58 +/- 0.66 0.016% * 0.1084% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 19.68 +/- 1.61 0.001% * 0.5549% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 20.06 +/- 1.03 0.001% * 0.1084% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.87, residual support = 84.1: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.998% * 99.2851% (0.87 2.87 84.07) = 100.000% kept HN ALA 47 - QD PHE 72 13.84 +/- 0.31 0.002% * 0.1989% (0.25 0.02 0.02) = 0.000% HD22 ASN 28 - QD PHE 72 17.02 +/- 0.73 0.001% * 0.5160% (0.65 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.44, residual support = 7.61: QD PHE 60 - QD PHE 72 3.21 +/- 0.23 98.306% * 98.1959% (0.76 2.44 7.62) = 99.995% kept HN LYS+ 66 - QD PHE 72 6.54 +/- 0.24 1.534% * 0.2922% (0.28 0.02 0.02) = 0.005% HE3 TRP 27 - QD PHE 72 9.61 +/- 0.34 0.146% * 0.2621% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 17.78 +/- 0.38 0.004% * 1.0418% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 14.91 +/- 0.26 0.010% * 0.2080% (0.20 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 2.31, residual support = 7.61: QE PHE 60 - QD PHE 72 2.33 +/- 0.25 99.383% * 84.4424% (0.18 2.31 7.62) = 99.976% kept HN LEU 63 - QD PHE 72 5.65 +/- 0.34 0.604% * 3.3417% (0.80 0.02 18.96) = 0.024% HZ2 TRP 87 - QD PHE 72 12.46 +/- 0.59 0.005% * 3.0304% (0.73 0.02 0.02) = 0.000% HN ILE 56 - QD PHE 72 13.53 +/- 0.35 0.003% * 2.8666% (0.69 0.02 0.02) = 0.000% HN LYS+ 111 - QD PHE 72 14.18 +/- 0.37 0.002% * 1.2881% (0.31 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 72 17.04 +/- 0.54 0.001% * 3.7427% (0.90 0.02 0.02) = 0.000% HN ALA 84 - QD PHE 72 15.58 +/- 0.37 0.001% * 1.2881% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.47, residual support = 84.1: HN PHE 72 - QD PHE 72 2.71 +/- 0.21 99.971% * 99.8188% (0.98 5.47 84.07) = 100.000% kept HN LEU 104 - QD PHE 72 10.81 +/- 0.36 0.029% * 0.1812% (0.49 0.02 0.02) = 0.000% Distance limit 5.24 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 = 0.711, support = 2.3, residual support = 84.1: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.806% * 71.8088% (0.69 2.87 84.07) = 69.419% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.191% * 27.8367% (0.76 1.00 84.07) = 30.581% kept QE PHE 45 - QE PHE 72 10.86 +/- 0.45 0.004% * 0.3546% (0.49 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.735, support = 0.831, residual support = 7.16: QD PHE 60 - QE PHE 72 3.67 +/- 0.59 86.160% * 69.2021% (0.76 0.83 7.62) = 94.032% kept HN LYS+ 66 - QE PHE 72 5.18 +/- 0.22 13.686% * 27.6457% (0.28 0.91 0.02) = 5.967% kept HE3 TRP 27 - QE PHE 72 11.35 +/- 0.41 0.120% * 0.5464% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QE PHE 72 14.40 +/- 0.49 0.029% * 0.4337% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 72 19.35 +/- 0.37 0.005% * 2.1720% (0.99 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 84.1: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 100.000% * 98.2767% (1.00 1.00 84.07) = 100.000% kept HN ALA 47 - HZ PHE 72 17.80 +/- 0.57 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 21.67 +/- 0.81 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.48, residual support = 84.1: HA PHE 72 - QD PHE 72 2.76 +/- 0.25 99.929% * 99.8304% (0.90 4.48 84.07) = 100.000% kept HA MET 96 - QD PHE 72 9.61 +/- 0.49 0.071% * 0.1696% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.321, support = 0.0185, residual support = 0.0185: HA PHE 45 - QD PHE 72 10.07 +/- 0.29 83.866% * 9.9133% (0.22 0.02 0.02) = 71.025% kept HA THR 23 - QD PHE 72 16.00 +/- 0.28 5.291% * 28.8048% (0.65 0.02 0.02) = 13.020% kept HA ASP- 78 - QD PHE 72 18.17 +/- 0.18 2.438% * 41.1037% (0.92 0.02 0.02) = 8.559% kept HA LEU 80 - QD PHE 72 16.45 +/- 0.66 4.587% * 12.3802% (0.28 0.02 0.02) = 4.851% HB THR 23 - QD PHE 72 16.90 +/- 0.34 3.819% * 7.7981% (0.18 0.02 0.02) = 2.544% Distance limit 5.50 A violated in 20 structures by 4.42 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 3.29, residual support = 59.9: T HA ALA 64 - QD PHE 72 3.20 +/- 0.36 24.791% * 78.4549% (0.92 2.96 40.19) = 55.080% kept O T HB2 PHE 72 - QD PHE 72 2.62 +/- 0.16 75.177% * 21.0993% (0.20 3.71 84.07) = 44.920% kept QE LYS+ 66 - QD PHE 72 9.86 +/- 0.29 0.029% * 0.1433% (0.25 0.02 0.02) = 0.000% HB3 ASN 35 - QD PHE 72 14.05 +/- 0.52 0.003% * 0.3025% (0.53 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.6, residual support = 84.1: O T HB3 PHE 72 - QD PHE 72 2.35 +/- 0.07 98.732% * 97.4888% (0.98 4.60 84.07) = 99.995% kept HB2 ASP- 44 - QD PHE 72 5.44 +/- 0.50 0.739% * 0.3992% (0.92 0.02 0.02) = 0.003% QG GLU- 15 - QD PHE 72 6.67 +/- 1.23 0.487% * 0.3612% (0.84 0.02 0.02) = 0.002% QG GLU- 14 - QD PHE 72 10.09 +/- 0.89 0.022% * 0.4091% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 10.32 +/- 0.43 0.015% * 0.3751% (0.87 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.57 +/- 0.44 0.003% * 0.2105% (0.49 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 15.54 +/- 0.80 0.001% * 0.4315% (1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.16 +/- 1.46 0.001% * 0.1623% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.49 +/- 0.66 0.001% * 0.1623% (0.38 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.8, support = 0.871, residual support = 6.0: T HB VAL 42 - QD PHE 72 3.00 +/- 0.64 97.707% * 82.3659% (0.80 0.87 6.01) = 99.951% kept HB3 LEU 73 - QD PHE 72 7.16 +/- 0.13 0.886% * 1.7145% (0.73 0.02 31.32) = 0.019% HG3 LYS+ 65 - QD PHE 72 7.95 +/- 0.72 0.600% * 1.8906% (0.80 0.02 0.02) = 0.014% HB3 LYS+ 74 - QD PHE 72 8.24 +/- 0.39 0.423% * 1.3368% (0.57 0.02 0.02) = 0.007% QB LEU 98 - QD PHE 72 9.20 +/- 0.32 0.185% * 1.9722% (0.84 0.02 0.02) = 0.005% HG3 LYS+ 33 - QD PHE 72 10.81 +/- 0.66 0.085% * 2.0481% (0.87 0.02 0.02) = 0.002% HD3 LYS+ 121 - QD PHE 72 12.05 +/- 1.01 0.042% * 1.2422% (0.53 0.02 0.02) = 0.001% QB ALA 12 - QD PHE 72 13.51 +/- 0.76 0.019% * 2.3402% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 106 - QD PHE 72 12.89 +/- 0.59 0.026% * 1.1493% (0.49 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.59 +/- 0.82 0.014% * 0.8862% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 15.95 +/- 0.88 0.007% * 1.6219% (0.69 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.55 +/- 0.36 0.006% * 1.4321% (0.61 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 35.0: T QD1 LEU 67 - QD PHE 72 4.32 +/- 0.41 82.043% * 91.4314% (0.41 1.50 35.15) = 99.694% kept QD2 LEU 40 - QD PHE 72 5.93 +/- 0.30 13.363% * 1.3295% (0.45 0.02 0.02) = 0.236% HB VAL 75 - QD PHE 72 10.14 +/- 0.60 0.581% * 2.9066% (0.98 0.02 0.02) = 0.022% T QD1 ILE 119 - QD PHE 72 9.28 +/- 0.30 0.910% * 1.5601% (0.53 0.02 0.02) = 0.019% HG3 LYS+ 74 - QD PHE 72 8.27 +/- 0.59 1.947% * 0.6602% (0.22 0.02 0.02) = 0.017% HB2 LEU 104 - QD PHE 72 9.78 +/- 0.33 0.667% * 0.7394% (0.25 0.02 0.02) = 0.007% QG2 ILE 103 - QD PHE 72 10.80 +/- 0.55 0.386% * 0.9152% (0.31 0.02 0.02) = 0.005% QG2 VAL 108 - QD PHE 72 13.41 +/- 0.50 0.102% * 0.4575% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.17, residual support = 31.3: QD2 LEU 73 - QD PHE 72 4.35 +/- 0.12 82.996% * 98.8738% (0.95 5.17 31.32) = 99.980% kept QG1 VAL 41 - QD PHE 72 6.70 +/- 0.29 6.519% * 0.1124% (0.28 0.02 0.02) = 0.009% QG1 VAL 43 - QD PHE 72 6.31 +/- 0.47 9.686% * 0.0624% (0.15 0.02 0.02) = 0.007% QD1 ILE 56 - QD PHE 72 10.69 +/- 0.27 0.388% * 0.4008% (0.99 0.02 0.02) = 0.002% HG LEU 31 - QD PHE 72 11.57 +/- 0.66 0.267% * 0.3378% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 121 - QD PHE 72 12.73 +/- 0.76 0.143% * 0.2128% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.86, residual support = 40.2: T QB ALA 64 - QD PHE 72 2.30 +/- 0.32 99.974% * 99.9100% (0.80 4.86 40.19) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.65 +/- 0.27 0.026% * 0.0900% (0.18 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.35, residual support = 41.6: T QG2 VAL 70 - QD PHE 72 2.66 +/- 0.47 100.000% *100.0000% (0.65 4.35 41.64) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.05, residual support = 40.2: T HA ALA 64 - QE PHE 72 2.65 +/- 0.23 99.878% * 97.6979% (0.38 4.05 40.19) = 99.999% kept QE LYS+ 66 - QE PHE 72 8.34 +/- 0.39 0.119% * 1.0287% (0.80 0.02 0.02) = 0.001% HB3 ASN 35 - QE PHE 72 14.94 +/- 0.51 0.003% * 1.2733% (0.99 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.16, residual support = 41.6: T HB VAL 70 - QE PHE 72 1.94 +/- 0.13 99.950% * 98.2413% (0.99 4.16 41.64) = 100.000% kept T QG GLN 17 - QE PHE 72 7.91 +/- 0.46 0.031% * 0.4600% (0.97 0.02 0.02) = 0.000% HB2 MET 96 - QE PHE 72 9.40 +/- 0.60 0.008% * 0.3981% (0.84 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 9.64 +/- 0.53 0.007% * 0.0735% (0.15 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.64 +/- 0.77 0.001% * 0.1789% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 12.92 +/- 0.32 0.001% * 0.0735% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.43 +/- 0.74 0.000% * 0.1471% (0.31 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.22 +/- 0.36 0.000% * 0.4275% (0.90 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.2: T HB2 LEU 67 - QE PHE 72 2.47 +/- 0.47 98.158% * 93.3029% (0.45 2.96 35.15) = 99.992% kept HB VAL 18 - QE PHE 72 6.65 +/- 1.28 1.120% * 0.3134% (0.22 0.02 3.30) = 0.004% HG2 PRO 68 - QE PHE 72 7.95 +/- 0.54 0.165% * 1.1271% (0.80 0.02 0.02) = 0.002% HB ILE 19 - QE PHE 72 8.80 +/- 0.34 0.084% * 1.0221% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - QE PHE 72 7.72 +/- 1.03 0.322% * 0.2465% (0.18 0.02 0.02) = 0.001% HB2 GLN 17 - QE PHE 72 8.58 +/- 0.42 0.107% * 0.2465% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.15 +/- 0.64 0.018% * 1.1757% (0.84 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.12 +/- 0.67 0.012% * 1.2209% (0.87 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 11.71 +/- 0.68 0.014% * 0.9105% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.55 +/- 0.45 0.001% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.1: HB3 LEU 67 - QE PHE 72 2.75 +/- 0.47 97.779% * 88.9298% (0.38 2.96 35.15) = 99.982% kept QB ALA 61 - QE PHE 72 6.32 +/- 0.67 0.904% * 0.8432% (0.53 0.02 0.02) = 0.009% QG LYS+ 66 - QE PHE 72 6.69 +/- 0.45 0.952% * 0.3568% (0.22 0.02 0.02) = 0.004% HG12 ILE 19 - QE PHE 72 9.43 +/- 0.89 0.093% * 1.3386% (0.84 0.02 0.02) = 0.001% QB LEU 98 - QE PHE 72 9.36 +/- 0.37 0.115% * 1.0367% (0.65 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 10.16 +/- 1.09 0.072% * 1.4794% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 10.29 +/- 0.39 0.048% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 11.79 +/- 0.41 0.022% * 1.2247% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.21 +/- 0.83 0.004% * 1.5884% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.51 +/- 0.74 0.005% * 1.1637% (0.73 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.50 +/- 0.85 0.007% * 0.6015% (0.38 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.2: T QD1 LEU 67 - QE PHE 72 2.47 +/- 0.25 98.518% * 96.6038% (0.41 4.00 35.15) = 99.992% kept QD2 LEU 40 - QE PHE 72 5.24 +/- 0.29 1.248% * 0.5269% (0.45 0.02 0.02) = 0.007% T QD1 ILE 119 - QE PHE 72 7.87 +/- 0.38 0.105% * 0.6184% (0.53 0.02 0.02) = 0.001% HB2 LEU 104 - QE PHE 72 8.69 +/- 0.44 0.064% * 0.2931% (0.25 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 11.61 +/- 0.63 0.011% * 1.1520% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.26 +/- 0.63 0.026% * 0.3628% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.15 +/- 0.62 0.023% * 0.2617% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 13.01 +/- 0.55 0.006% * 0.1813% (0.15 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 4.33, residual support = 20.4: HB3 LEU 63 - QE PHE 72 2.58 +/- 0.84 70.765% * 77.6953% (0.73 4.29 18.96) = 93.527% kept QG1 VAL 70 - QE PHE 72 3.22 +/- 0.19 17.588% * 21.5323% (0.18 4.93 41.64) = 6.442% kept QD1 LEU 40 - QE PHE 72 3.45 +/- 0.30 11.095% * 0.1539% (0.31 0.02 0.02) = 0.029% QG1 VAL 18 - QE PHE 72 5.87 +/- 0.49 0.549% * 0.1243% (0.25 0.02 3.30) = 0.001% QG1 VAL 108 - QE PHE 72 14.08 +/- 0.46 0.002% * 0.4942% (0.99 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.912, support = 3.6, residual support = 19.0: QD1 LEU 63 - QE PHE 72 3.10 +/- 0.50 72.367% * 53.4185% (0.98 3.42 18.96) = 76.679% kept QD2 LEU 63 - QE PHE 72 3.77 +/- 0.49 25.764% * 45.6215% (0.69 4.17 18.96) = 23.315% kept QD1 LEU 73 - QE PHE 72 7.86 +/- 0.09 0.327% * 0.3119% (0.98 0.02 31.32) = 0.002% QD2 LEU 115 - QE PHE 72 7.99 +/- 0.35 0.309% * 0.2311% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 7.59 +/- 0.40 0.438% * 0.1427% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - QE PHE 72 6.82 +/- 0.27 0.781% * 0.0557% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - QE PHE 72 13.56 +/- 0.61 0.013% * 0.2186% (0.69 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 198 (0.38, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 4.26, residual support = 40.1: QB ALA 64 - QE PHE 72 2.91 +/- 0.55 53.873% * 99.1278% (0.69 4.27 40.19) = 99.717% kept QG1 VAL 42 - QE PHE 72 2.91 +/- 0.73 46.121% * 0.3288% (0.49 0.02 6.01) = 0.283% QB ALA 47 - QE PHE 72 14.37 +/- 0.39 0.002% * 0.4097% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.60 +/- 0.74 0.003% * 0.1337% (0.20 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 41.6: T QG2 VAL 70 - QE PHE 72 2.16 +/- 0.44 100.000% *100.0000% (0.90 4.44 41.64) = 100.000% kept Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.83, residual support = 40.2: T HA ALA 64 - HZ PHE 72 3.08 +/- 0.46 99.719% * 98.5363% (0.65 2.83 40.19) = 99.998% kept QE LYS+ 66 - HZ PHE 72 8.62 +/- 0.48 0.277% * 0.5657% (0.53 0.02 0.02) = 0.002% HB3 ASN 35 - HZ PHE 72 17.61 +/- 0.71 0.004% * 0.8981% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 41.6: T HB VAL 70 - HZ PHE 72 3.69 +/- 0.58 99.307% * 98.0558% (0.92 3.30 41.64) = 99.996% kept T QG GLN 17 - HZ PHE 72 9.64 +/- 0.56 0.438% * 0.6216% (0.97 0.02 0.02) = 0.003% T HB2 MET 96 - HZ PHE 72 11.05 +/- 0.60 0.196% * 0.3389% (0.53 0.02 0.02) = 0.001% HB2 LYS+ 38 - HZ PHE 72 15.11 +/- 0.68 0.025% * 0.2417% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.71 +/- 1.02 0.031% * 0.0994% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.61 +/- 0.40 0.002% * 0.6427% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.2: T HB2 LEU 67 - HZ PHE 72 2.54 +/- 0.52 99.501% * 93.3029% (0.45 2.96 35.15) = 99.997% kept HG2 PRO 68 - HZ PHE 72 9.00 +/- 0.63 0.083% * 1.1271% (0.80 0.02 0.02) = 0.001% HB VAL 18 - HZ PHE 72 8.59 +/- 1.32 0.272% * 0.3134% (0.22 0.02 3.30) = 0.001% HB ILE 19 - HZ PHE 72 10.88 +/- 0.38 0.029% * 1.0221% (0.73 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 12.65 +/- 0.89 0.016% * 1.1757% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 12.93 +/- 0.90 0.013% * 0.9105% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 9.74 +/- 0.97 0.042% * 0.2465% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.53 +/- 0.53 0.037% * 0.2465% (0.18 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.28 +/- 0.61 0.007% * 1.2209% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.98 +/- 0.49 0.000% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.1: HB3 LEU 67 - HZ PHE 72 3.36 +/- 0.55 96.230% * 88.9298% (0.38 2.96 35.15) = 99.974% kept QG LYS+ 66 - HZ PHE 72 6.78 +/- 0.57 2.466% * 0.3568% (0.22 0.02 0.02) = 0.010% QB ALA 61 - HZ PHE 72 7.96 +/- 0.44 0.817% * 0.8432% (0.53 0.02 0.02) = 0.008% HD3 LYS+ 121 - HZ PHE 72 10.46 +/- 1.38 0.196% * 1.4794% (0.92 0.02 0.02) = 0.003% QB LEU 98 - HZ PHE 72 10.89 +/- 0.44 0.116% * 1.0367% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HZ PHE 72 11.65 +/- 1.01 0.084% * 1.3386% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 74 - HZ PHE 72 12.69 +/- 0.40 0.045% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 13.78 +/- 0.48 0.028% * 1.2247% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 19.10 +/- 0.94 0.004% * 1.5884% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.37 +/- 0.83 0.005% * 1.1637% (0.73 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 17.02 +/- 0.95 0.008% * 0.6015% (0.38 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.2: T QD1 LEU 67 - HZ PHE 72 2.07 +/- 0.46 99.619% * 96.6010% (0.41 4.00 35.15) = 99.998% kept QD2 LEU 40 - HZ PHE 72 6.07 +/- 0.40 0.300% * 0.5274% (0.45 0.02 0.02) = 0.002% T QD1 ILE 119 - HZ PHE 72 8.65 +/- 0.50 0.042% * 0.6189% (0.53 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 9.56 +/- 0.61 0.023% * 0.2933% (0.25 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.42 +/- 0.71 0.008% * 0.3631% (0.31 0.02 0.02) = 0.000% T HB VAL 75 - HZ PHE 72 14.00 +/- 0.67 0.002% * 1.1530% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.63 +/- 0.62 0.004% * 0.2619% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 14.67 +/- 0.69 0.002% * 0.1815% (0.15 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.28, residual support = 18.9: T HB3 LEU 63 - HZ PHE 72 2.65 +/- 0.86 83.997% * 98.6691% (0.95 3.28 18.96) = 99.954% kept T QG1 VAL 70 - HZ PHE 72 4.15 +/- 0.42 15.194% * 0.2386% (0.38 0.02 41.64) = 0.044% QG1 VAL 18 - HZ PHE 72 7.58 +/- 0.46 0.407% * 0.3095% (0.49 0.02 3.30) = 0.002% QD1 LEU 123 - HZ PHE 72 8.59 +/- 0.64 0.279% * 0.1258% (0.20 0.02 0.02) = 0.000% QD1 LEU 71 - HZ PHE 72 9.31 +/- 0.50 0.119% * 0.1258% (0.20 0.02 19.30) = 0.000% QG1 VAL 108 - HZ PHE 72 15.99 +/- 0.62 0.004% * 0.5311% (0.84 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 2.47, residual support = 19.0: QD2 LEU 63 - HZ PHE 72 3.46 +/- 0.94 68.788% * 42.3115% (0.69 2.53 18.96) = 63.386% kept QD1 LEU 63 - HZ PHE 72 3.97 +/- 0.64 29.898% * 56.2224% (0.98 2.36 18.96) = 36.608% kept QD1 LEU 104 - HZ PHE 72 8.44 +/- 0.50 0.435% * 0.2179% (0.45 0.02 0.02) = 0.002% QD1 LEU 73 - HZ PHE 72 9.60 +/- 0.12 0.181% * 0.4764% (0.98 0.02 31.32) = 0.002% QD2 LEU 115 - HZ PHE 72 8.98 +/- 0.56 0.243% * 0.3529% (0.73 0.02 0.02) = 0.002% QG2 VAL 41 - HZ PHE 72 8.32 +/- 0.32 0.447% * 0.0851% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 16.03 +/- 0.72 0.008% * 0.3338% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.897, support = 4.44, residual support = 41.6: T QG2 VAL 70 - HZ PHE 72 3.46 +/- 0.46 100.000% *100.0000% (0.90 4.44 41.64) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.89, residual support = 65.6: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.89 65.65) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.6: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 65.65) = 100.000% kept HE1 TRP 87 - HN ILE 56 20.75 +/- 0.50 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.6: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.944% * 97.2747% (0.98 1.00 65.65) = 99.999% kept QD PHE 97 - HE3 TRP 87 8.72 +/- 0.29 0.056% * 1.9804% (1.00 0.02 0.02) = 0.001% HE3 TRP 49 - HE3 TRP 87 22.82 +/- 0.28 0.000% * 0.7449% (0.38 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 65.6: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.978% * 95.7740% (0.99 1.00 65.65) = 100.000% kept HD21 ASN 28 - HH2 TRP 87 11.89 +/- 0.76 0.010% * 1.8943% (0.98 0.02 0.02) = 0.000% QE PHE 60 - HH2 TRP 87 11.58 +/- 0.70 0.012% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 18.36 +/- 0.61 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.54 +/- 0.47 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 65.6: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.650% * 97.3925% (0.90 1.00 65.65) = 100.000% kept HN PHE 59 - HN ILE 56 6.47 +/- 0.03 0.348% * 0.0262% (0.01 0.02 14.43) = 0.000% HN HIS 122 - HZ2 TRP 87 20.64 +/- 0.68 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 20.65 +/- 0.42 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 17.51 +/- 0.15 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.54 +/- 0.47 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 6.25: HZ2 TRP 27 - HZ2 TRP 87 2.32 +/- 0.34 99.997% * 99.3931% (0.87 0.75 6.25) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 15.56 +/- 0.68 0.001% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 20.38 +/- 0.62 0.000% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 15.92 +/- 0.70 0.001% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.548, support = 0.0193, residual support = 0.0193: HD21 ASN 35 - HZ3 TRP 87 12.02 +/- 0.78 49.620% * 11.6802% (0.53 0.02 0.02) = 47.872% kept QE PHE 95 - HZ3 TRP 87 13.15 +/- 0.40 28.854% * 10.8062% (0.49 0.02 0.02) = 25.755% kept HN THR 23 - HZ3 TRP 87 15.73 +/- 0.45 9.840% * 11.6802% (0.53 0.02 0.02) = 9.494% kept HD2 HIS 22 - HZ3 TRP 87 18.07 +/- 1.39 4.767% * 20.4937% (0.92 0.02 0.02) = 8.070% kept HN LEU 67 - HZ3 TRP 87 19.01 +/- 0.59 3.157% * 19.9101% (0.90 0.02 0.02) = 5.191% kept HD1 TRP 49 - HZ3 TRP 87 21.12 +/- 0.29 1.664% * 22.0041% (0.99 0.02 0.02) = 3.024% QD PHE 55 - HZ3 TRP 87 20.34 +/- 0.41 2.098% * 3.4254% (0.15 0.02 0.02) = 0.594% Distance limit 4.55 A violated in 20 structures by 6.16 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.3: HN ASP- 86 - HD1 TRP 87 4.16 +/- 0.06 99.586% * 97.7159% (0.38 3.73 22.29) = 99.997% kept HN GLU- 29 - HD1 TRP 87 11.80 +/- 0.30 0.195% * 1.1183% (0.80 0.02 0.02) = 0.002% HN GLN 30 - HD1 TRP 87 11.69 +/- 0.36 0.206% * 0.4310% (0.31 0.02 0.02) = 0.001% HN VAL 18 - HD1 TRP 87 18.44 +/- 0.39 0.013% * 0.7348% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.24: QD1 LEU 31 - HH2 TRP 87 4.17 +/- 0.22 100.000% *100.0000% (0.80 0.75 2.24) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 2.0, residual support = 3.5: QD2 LEU 98 - HH2 TRP 87 2.17 +/- 0.48 98.997% * 93.8318% (0.53 2.00 3.50) = 99.987% kept QG2 VAL 41 - HH2 TRP 87 5.17 +/- 0.57 0.819% * 1.2951% (0.73 0.02 0.02) = 0.011% QD1 LEU 73 - HH2 TRP 87 7.44 +/- 0.43 0.117% * 0.7996% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HH2 TRP 87 10.50 +/- 1.02 0.044% * 0.9383% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HH2 TRP 87 13.62 +/- 0.81 0.004% * 1.7481% (0.98 0.02 0.02) = 0.000% QD1 LEU 63 - HH2 TRP 87 12.46 +/- 0.54 0.006% * 0.7996% (0.45 0.02 0.02) = 0.000% QD2 LEU 80 - HH2 TRP 87 10.82 +/- 0.94 0.014% * 0.2752% (0.15 0.02 0.02) = 0.000% T QD2 LEU 115 - HH2 TRP 87 16.28 +/- 0.50 0.001% * 0.3123% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 3.5: QD1 LEU 98 - HH2 TRP 87 2.50 +/- 0.49 99.839% * 94.3481% (0.76 0.75 3.50) = 99.996% kept QD2 LEU 104 - HH2 TRP 87 8.01 +/- 0.59 0.143% * 2.3906% (0.73 0.02 0.02) = 0.004% QD1 ILE 19 - HH2 TRP 87 13.66 +/- 0.72 0.008% * 1.8639% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 87 14.56 +/- 0.49 0.005% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 14.32 +/- 0.80 0.006% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 65.6: O T HB2 TRP 87 - HE3 TRP 87 2.65 +/- 0.04 99.998% * 99.3421% (1.00 3.02 65.65) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 15.79 +/- 0.45 0.002% * 0.6579% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.899, support = 0.115, residual support = 0.019: T QD1 ILE 103 - HE3 TRP 87 3.61 +/- 0.42 92.920% * 45.8499% (0.95 0.12 0.02) = 95.071% kept QG2 ILE 103 - HE3 TRP 87 5.72 +/- 0.34 6.642% * 33.1261% (0.28 0.30 0.02) = 4.910% QD2 LEU 40 - HE3 TRP 87 9.41 +/- 0.34 0.351% * 1.4076% (0.18 0.02 0.02) = 0.011% QD2 LEU 71 - HE3 TRP 87 14.56 +/- 0.52 0.024% * 6.9719% (0.87 0.02 0.02) = 0.004% QG2 ILE 119 - HE3 TRP 87 17.53 +/- 0.31 0.008% * 8.0374% (1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HE3 TRP 87 13.51 +/- 0.48 0.039% * 1.5906% (0.20 0.02 0.02) = 0.001% HG3 LYS+ 74 - HE3 TRP 87 15.88 +/- 0.35 0.015% * 3.0165% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 65.6: HA TRP 87 - HD1 TRP 87 4.22 +/- 0.10 99.913% * 99.0873% (0.80 4.15 65.65) = 100.000% kept HA LYS+ 99 - HD1 TRP 87 14.04 +/- 0.31 0.075% * 0.0920% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HD1 TRP 87 20.59 +/- 0.42 0.008% * 0.5755% (0.97 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 23.32 +/- 0.40 0.004% * 0.2452% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 17.9: T HA VAL 83 - HD1 TRP 87 3.60 +/- 0.11 98.993% * 97.7276% (0.41 4.31 17.91) = 99.996% kept T HA VAL 24 - HD1 TRP 87 7.79 +/- 0.30 0.979% * 0.4137% (0.38 0.02 0.02) = 0.004% T HA GLU- 100 - HD1 TRP 87 15.28 +/- 0.64 0.018% * 0.4942% (0.45 0.02 0.02) = 0.000% T HA LYS+ 38 - HD1 TRP 87 17.59 +/- 0.47 0.007% * 0.9885% (0.90 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 20.89 +/- 0.53 0.003% * 0.3760% (0.34 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 65.6: O HB2 TRP 87 - HD1 TRP 87 3.78 +/- 0.02 99.984% * 99.4976% (1.00 3.96 65.65) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 16.21 +/- 0.49 0.016% * 0.5024% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 225 (2.94, 7.75, 128.42 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.6, residual support = 22.3: T HB2 ASP- 86 - HD1 TRP 87 3.38 +/- 0.11 99.859% * 98.0725% (1.00 3.60 22.29) = 99.999% kept T HB2 ASN 28 - HD1 TRP 87 10.95 +/- 0.47 0.088% * 0.4560% (0.84 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 14.80 +/- 0.88 0.016% * 0.4371% (0.80 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 16.13 +/- 1.01 0.009% * 0.3964% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.44 +/- 0.34 0.026% * 0.1215% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 22.63 +/- 0.71 0.001% * 0.5164% (0.95 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.49, residual support = 65.6: O HB3 TRP 87 - HD1 TRP 87 2.66 +/- 0.02 99.776% * 95.8735% (0.25 3.49 65.65) = 99.997% kept HG3 MET 96 - HD1 TRP 87 7.73 +/- 0.84 0.222% * 1.2470% (0.57 0.02 0.02) = 0.003% HG2 GLU- 36 - HD1 TRP 87 19.23 +/- 0.63 0.001% * 1.7637% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 22.03 +/- 0.55 0.000% * 0.4359% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 24.02 +/- 0.43 0.000% * 0.6798% (0.31 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.21, residual support = 17.9: T QG2 VAL 83 - HD1 TRP 87 1.81 +/- 0.07 99.595% * 98.8126% (0.90 3.21 17.91) = 99.999% kept QD1 ILE 89 - HD1 TRP 87 5.21 +/- 0.23 0.189% * 0.4445% (0.65 0.02 13.45) = 0.001% QD2 LEU 31 - HD1 TRP 87 6.98 +/- 0.35 0.034% * 0.6500% (0.95 0.02 2.24) = 0.000% QG2 VAL 43 - HD1 TRP 87 5.38 +/- 0.52 0.181% * 0.0930% (0.14 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 1.5, residual support = 17.9: QG1 VAL 83 - HD1 TRP 87 4.12 +/- 0.10 91.168% * 97.8019% (0.73 1.50 17.91) = 99.833% kept T QG2 ILE 89 - HD1 TRP 87 6.12 +/- 0.25 8.775% * 1.6988% (0.95 0.02 13.45) = 0.167% QD1 LEU 104 - HD1 TRP 87 14.12 +/- 0.33 0.057% * 0.4993% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.525, support = 0.748, residual support = 3.49: QD2 LEU 98 - HZ2 TRP 87 2.94 +/- 0.42 93.489% * 84.4550% (0.53 0.75 3.50) = 99.792% kept QG2 VAL 41 - HZ2 TRP 87 5.14 +/- 0.45 4.324% * 3.1084% (0.73 0.02 0.02) = 0.170% QD1 LEU 73 - HZ2 TRP 87 6.44 +/- 0.39 1.059% * 1.9191% (0.45 0.02 0.02) = 0.026% QD1 LEU 80 - HZ2 TRP 87 8.69 +/- 1.06 0.340% * 2.2521% (0.53 0.02 0.02) = 0.010% QD2 LEU 80 - HZ2 TRP 87 8.89 +/- 0.95 0.193% * 0.6605% (0.15 0.02 0.02) = 0.002% QD2 LEU 63 - HZ2 TRP 87 14.50 +/- 0.68 0.008% * 4.1959% (0.98 0.02 0.02) = 0.000% QD1 LEU 63 - HZ2 TRP 87 13.17 +/- 0.47 0.014% * 1.9191% (0.45 0.02 0.02) = 0.000% QD2 LEU 115 - HN ILE 56 7.65 +/- 0.16 0.412% * 0.0325% (0.01 0.02 0.02) = 0.000% QD1 LEU 63 - HN ILE 56 9.75 +/- 0.38 0.100% * 0.0833% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ILE 56 11.66 +/- 0.75 0.036% * 0.1821% (0.04 0.02 0.02) = 0.000% QD2 LEU 115 - HZ2 TRP 87 17.13 +/- 0.41 0.003% * 0.7497% (0.18 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 16.61 +/- 0.35 0.004% * 0.1349% (0.03 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 15.92 +/- 1.19 0.005% * 0.0977% (0.02 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 56 16.95 +/- 0.51 0.004% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 16.33 +/- 0.28 0.004% * 0.0833% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 17.01 +/- 0.49 0.004% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 0.749, residual support = 2.24: QD1 LEU 31 - HZ2 TRP 87 2.73 +/- 0.24 98.791% * 92.4210% (0.15 0.75 2.24) = 99.906% kept QG2 VAL 43 - HZ2 TRP 87 5.79 +/- 0.48 1.198% * 7.1612% (0.45 0.02 0.02) = 0.094% QG2 VAL 43 - HN ILE 56 12.91 +/- 0.34 0.010% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 19.22 +/- 0.38 0.001% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.707, support = 2.63, residual support = 69.9: HA TRP 49 - HE3 TRP 49 4.62 +/- 0.08 82.514% * 58.3677% (0.69 2.77 78.59) = 88.773% kept HA CYS 50 - HE3 TRP 49 6.13 +/- 0.17 15.263% * 39.8362% (0.87 1.50 1.50) = 11.207% kept HA ALA 47 - HE3 TRP 49 8.58 +/- 0.14 2.012% * 0.4683% (0.76 0.02 14.89) = 0.017% HA1 GLY 109 - HE3 TRP 49 13.04 +/- 0.51 0.170% * 0.5118% (0.84 0.02 0.02) = 0.002% HA VAL 108 - HE3 TRP 49 17.25 +/- 0.52 0.031% * 0.3964% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HE3 TRP 49 21.70 +/- 0.56 0.008% * 0.2983% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 31.35 +/- 0.31 0.001% * 0.1213% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.38, residual support = 78.6: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.698% * 98.1283% (1.00 3.38 78.59) = 99.999% kept QE PHE 95 - HE3 TRP 49 13.93 +/- 0.35 0.239% * 0.2185% (0.38 0.02 0.02) = 0.001% HD2 HIS 22 - HE3 TRP 49 19.30 +/- 1.87 0.040% * 0.5708% (0.98 0.02 0.02) = 0.000% HN THR 23 - HE3 TRP 49 21.48 +/- 0.66 0.018% * 0.2394% (0.41 0.02 0.02) = 0.000% HN LEU 67 - HE3 TRP 49 27.01 +/- 0.28 0.004% * 0.4663% (0.80 0.02 0.02) = 0.000% HD21 ASN 35 - HE3 TRP 49 33.95 +/- 0.93 0.001% * 0.3767% (0.65 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.04 A, kept. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.781, support = 0.0195, residual support = 71.3: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 82.520% * 16.7579% (0.84 0.02 78.59) = 90.778% kept QD PHE 55 - HH2 TRP 49 8.86 +/- 0.18 14.944% * 6.8436% (0.34 0.02 0.02) = 6.713% kept QE PHE 95 - HH2 TRP 49 12.18 +/- 0.46 2.271% * 15.3326% (0.76 0.02 0.02) = 2.286% HD2 HIS 22 - HH2 TRP 49 20.54 +/- 1.98 0.114% * 13.7814% (0.69 0.02 0.02) = 0.103% HN THR 23 - HH2 TRP 49 22.20 +/- 0.60 0.061% * 16.0651% (0.80 0.02 0.02) = 0.064% HN LEU 67 - HH2 TRP 49 26.06 +/- 0.35 0.023% * 20.0629% (1.00 0.02 0.02) = 0.030% HE3 TRP 27 - HH2 TRP 49 22.20 +/- 0.33 0.061% * 5.5782% (0.28 0.02 0.02) = 0.022% HD21 ASN 35 - HH2 TRP 49 32.78 +/- 0.89 0.006% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 4.95 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.748, support = 3.2, residual support = 44.0: HA TRP 49 - HD1 TRP 49 4.13 +/- 0.06 31.110% * 45.8782% (0.69 4.38 78.59) = 50.350% kept HA ALA 47 - HD1 TRP 49 3.79 +/- 0.06 52.482% * 14.7893% (0.76 1.27 14.89) = 27.381% kept HA CYS 50 - HD1 TRP 49 4.62 +/- 0.16 16.323% * 38.6713% (0.87 2.92 1.50) = 22.268% kept HA1 GLY 109 - HD1 TRP 49 11.60 +/- 0.51 0.066% * 0.2549% (0.84 0.02 0.02) = 0.001% HA VAL 108 - HD1 TRP 49 15.30 +/- 0.48 0.012% * 0.1974% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 17.19 +/- 0.56 0.006% * 0.1485% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.77 +/- 0.31 0.000% * 0.0604% (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 = 0.607, support = 3.86, residual support = 73.5: HN PHE 95 - QD PHE 95 2.97 +/- 0.40 100.000% *100.0000% (0.61 3.86 73.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 73.5: T HA PHE 95 - QD PHE 95 2.53 +/- 0.31 100.000% *100.0000% (0.98 3.44 73.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 4.74: HA ASP- 44 - QD PHE 95 2.63 +/- 0.40 99.910% * 93.1915% (0.90 2.00 4.74) = 99.999% kept HA ILE 103 - QD PHE 95 11.27 +/- 0.11 0.025% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.51 +/- 0.23 0.021% * 0.8679% (0.84 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 14.01 +/- 0.46 0.006% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 12.14 +/- 0.16 0.017% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 15.53 +/- 0.31 0.003% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.80 +/- 0.19 0.007% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 15.68 +/- 0.22 0.003% * 0.3545% (0.34 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.41 +/- 0.21 0.004% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.01 +/- 0.41 0.001% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 24.45 +/- 0.97 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 26.58 +/- 1.18 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.31 +/- 0.05 100.000% *100.0000% (0.97 3.00 73.49) = 100.000% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 73.5: O T HB3 PHE 95 - QD PHE 95 2.60 +/- 0.12 99.888% * 99.2275% (0.99 3.31 73.49) = 99.999% kept HG2 GLN 116 - QD PHE 95 8.25 +/- 0.53 0.112% * 0.6045% (1.00 0.02 0.02) = 0.001% HG2 GLU- 25 - QD PHE 95 21.07 +/- 0.42 0.000% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 40.9: T HB VAL 107 - QD PHE 95 2.93 +/- 0.53 98.236% * 98.6586% (0.92 3.85 40.87) = 99.995% kept QE LYS+ 112 - QD PHE 95 6.86 +/- 0.64 1.167% * 0.2924% (0.53 0.02 0.02) = 0.004% HB3 PHE 45 - QD PHE 95 7.42 +/- 0.24 0.584% * 0.2924% (0.53 0.02 1.89) = 0.002% QG GLU- 79 - QD PHE 95 14.38 +/- 0.42 0.010% * 0.2924% (0.53 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 18.04 +/- 0.58 0.003% * 0.4642% (0.84 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 0.749, residual support = 4.73: HB3 ASP- 44 - QD PHE 95 2.26 +/- 0.53 97.095% * 77.2019% (0.76 0.75 4.74) = 99.921% kept HB3 PRO 93 - QD PHE 95 5.30 +/- 0.20 1.327% * 2.6939% (1.00 0.02 0.02) = 0.048% HB2 LEU 63 - QD PHE 95 6.21 +/- 0.35 0.932% * 1.7427% (0.65 0.02 1.91) = 0.022% HB VAL 42 - QD PHE 95 6.91 +/- 0.15 0.290% * 0.8315% (0.31 0.02 1.50) = 0.003% HG3 LYS+ 106 - QD PHE 95 9.08 +/- 0.50 0.085% * 1.6339% (0.61 0.02 0.02) = 0.002% HG LEU 98 - QD PHE 95 9.56 +/- 0.74 0.034% * 2.5998% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 111 - QD PHE 95 8.27 +/- 0.43 0.105% * 0.8315% (0.31 0.02 0.02) = 0.001% QB ALA 84 - QD PHE 95 9.76 +/- 0.18 0.031% * 2.6879% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 112 - QD PHE 95 8.94 +/- 0.23 0.058% * 1.3112% (0.49 0.02 0.02) = 0.001% HB3 LEU 73 - QD PHE 95 10.29 +/- 0.25 0.022% * 1.0110% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - QD PHE 95 13.03 +/- 1.23 0.007% * 1.4173% (0.53 0.02 0.02) = 0.000% QB ALA 124 - QD PHE 95 14.95 +/- 0.37 0.003% * 2.4159% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD PHE 95 12.76 +/- 0.56 0.006% * 0.8315% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.25 +/- 1.06 0.002% * 1.1075% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 95 15.88 +/- 0.33 0.002% * 1.0110% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.61 +/- 0.26 0.001% * 0.6717% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.95, residual support = 40.9: T QG2 VAL 107 - QD PHE 95 2.15 +/- 0.30 99.974% * 98.5459% (0.99 2.95 40.87) = 100.000% kept HG13 ILE 103 - QD PHE 95 10.32 +/- 0.26 0.012% * 0.5403% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.47 +/- 0.46 0.006% * 0.5853% (0.87 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.94 +/- 0.28 0.008% * 0.3285% (0.49 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.916, support = 1.01, residual support = 2.83: QD1 LEU 63 - QD PHE 95 4.08 +/- 0.29 66.245% * 57.6029% (0.90 1.10 1.91) = 79.122% kept T QD2 LEU 115 - QD PHE 95 4.84 +/- 0.30 26.123% * 38.4186% (0.99 0.66 6.34) = 20.809% kept QD2 LEU 63 - QD PHE 95 6.03 +/- 0.30 6.725% * 0.3616% (0.31 0.02 1.91) = 0.050% QD1 LEU 73 - QD PHE 95 9.16 +/- 0.20 0.518% * 1.0506% (0.90 0.02 0.02) = 0.011% QD1 LEU 104 - QD PHE 95 10.63 +/- 0.28 0.210% * 0.9785% (0.84 0.02 0.02) = 0.004% QD2 LEU 80 - QD PHE 95 12.03 +/- 0.51 0.102% * 1.1483% (0.98 0.02 0.02) = 0.002% QG1 VAL 83 - QD PHE 95 12.65 +/- 0.31 0.076% * 0.4397% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.749, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 3.94 +/- 0.08 94.724% * 93.8162% (0.65 0.75 1.50) = 99.899% kept QB ALA 64 - QD PHE 95 7.47 +/- 0.46 2.213% * 2.0347% (0.53 0.02 0.02) = 0.051% HG2 LYS+ 112 - QD PHE 95 7.35 +/- 0.69 2.574% * 1.1936% (0.31 0.02 0.02) = 0.035% T QB ALA 47 - QD PHE 95 9.51 +/- 0.19 0.489% * 2.9555% (0.76 0.02 0.02) = 0.016% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.73, residual support = 10.1: HA ILE 119 - HD2 HIS 122 2.03 +/- 0.08 99.459% * 97.9636% (0.73 3.73 10.10) = 99.998% kept HA THR 118 - HD2 HIS 122 4.90 +/- 0.26 0.538% * 0.4097% (0.57 0.02 1.23) = 0.002% HD3 PRO 58 - HD2 HIS 122 12.31 +/- 0.20 0.002% * 0.2233% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 16.58 +/- 0.29 0.000% * 0.2012% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 19.40 +/- 0.32 0.000% * 0.4097% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 20.65 +/- 0.30 0.000% * 0.3244% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 26.05 +/- 0.36 0.000% * 0.4681% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.37, residual support = 67.0: O T HB2 HIS 122 - HD2 HIS 122 3.94 +/- 0.02 99.744% * 98.3740% (0.49 3.37 67.03) = 99.998% kept HA LYS+ 112 - HD2 HIS 122 10.77 +/- 0.18 0.240% * 0.9173% (0.76 0.02 0.02) = 0.002% HB THR 46 - HD2 HIS 122 17.14 +/- 0.52 0.015% * 0.2993% (0.25 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 25.99 +/- 0.87 0.001% * 0.4094% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.76, residual support = 67.0: O T HB3 HIS 122 - HD2 HIS 122 2.87 +/- 0.03 99.023% * 99.1927% (0.97 3.76 67.03) = 99.996% kept QE LYS+ 121 - HD2 HIS 122 6.67 +/- 0.75 0.977% * 0.3758% (0.69 0.02 49.15) = 0.004% HG2 GLN 30 - HD2 HIS 122 21.21 +/- 0.53 0.001% * 0.1218% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.36 +/- 0.57 0.000% * 0.3097% (0.57 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.415, support = 0.0186, residual support = 0.0186: HB3 ASP- 105 - HD2 HIS 122 7.81 +/- 0.31 76.256% * 4.4223% (0.34 0.02 0.02) = 65.728% kept HB3 PRO 58 - HD2 HIS 122 11.72 +/- 0.25 6.902% * 7.8633% (0.61 0.02 0.02) = 10.579% kept QB LYS+ 106 - HD2 HIS 122 11.80 +/- 0.18 6.442% * 8.3868% (0.65 0.02 0.02) = 10.530% kept HB ILE 56 - HD2 HIS 122 13.97 +/- 0.27 2.394% * 12.7077% (0.98 0.02 0.02) = 5.929% kept HG3 PRO 68 - HD2 HIS 122 12.67 +/- 0.89 4.972% * 3.2327% (0.25 0.02 0.02) = 3.133% HB3 LYS+ 38 - HD2 HIS 122 18.76 +/- 0.51 0.407% * 12.9357% (1.00 0.02 0.02) = 1.025% HB ILE 103 - HD2 HIS 122 15.46 +/- 0.43 1.270% * 3.6046% (0.28 0.02 0.02) = 0.892% HB3 GLN 30 - HD2 HIS 122 19.39 +/- 0.57 0.334% * 11.9677% (0.92 0.02 0.02) = 0.779% HB2 MET 92 - HD2 HIS 122 19.81 +/- 0.52 0.294% * 10.3811% (0.80 0.02 0.02) = 0.595% QB LYS+ 33 - HD2 HIS 122 19.28 +/- 0.55 0.344% * 5.8124% (0.45 0.02 0.02) = 0.390% HG2 ARG+ 54 - HD2 HIS 122 21.33 +/- 0.64 0.196% * 4.0014% (0.31 0.02 0.02) = 0.153% HB3 GLN 90 - HD2 HIS 122 23.53 +/- 0.76 0.107% * 6.8209% (0.53 0.02 0.02) = 0.142% QB LYS+ 81 - HD2 HIS 122 24.43 +/- 0.34 0.083% * 7.8633% (0.61 0.02 0.02) = 0.127% Distance limit 5.50 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 5.63, residual support = 49.1: HB2 LYS+ 121 - HD2 HIS 122 3.72 +/- 0.23 95.939% * 97.8207% (0.92 5.63 49.15) = 99.991% kept HB2 LEU 123 - HD2 HIS 122 6.46 +/- 0.31 3.811% * 0.1982% (0.53 0.02 30.55) = 0.008% QD LYS+ 65 - HD2 HIS 122 11.98 +/- 0.72 0.098% * 0.3563% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 16.27 +/- 1.31 0.016% * 0.2878% (0.76 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.52 +/- 0.23 0.070% * 0.0581% (0.15 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 18.49 +/- 0.49 0.007% * 0.3758% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 15.74 +/- 0.67 0.018% * 0.1414% (0.38 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.91 +/- 0.39 0.012% * 0.2132% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.48 +/- 0.65 0.020% * 0.1047% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 23.08 +/- 0.42 0.002% * 0.3692% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 18.37 +/- 0.52 0.007% * 0.0745% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 4.74, residual support = 49.1: HB3 LYS+ 121 - HD2 HIS 122 4.07 +/- 0.35 82.659% * 71.5746% (1.00 4.71 49.15) = 93.864% kept HD2 LYS+ 121 - HD2 HIS 122 5.77 +/- 0.69 14.266% * 27.0611% (0.34 5.21 49.15) = 6.125% kept QD LYS+ 66 - HD2 HIS 122 7.41 +/- 0.51 2.703% * 0.2213% (0.73 0.02 0.02) = 0.009% HG LEU 104 - HD2 HIS 122 11.93 +/- 0.54 0.139% * 0.3041% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HD2 HIS 122 13.42 +/- 0.41 0.069% * 0.2941% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.39 +/- 0.92 0.127% * 0.0847% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 16.31 +/- 0.61 0.022% * 0.2883% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 20.22 +/- 1.25 0.006% * 0.1040% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 19.28 +/- 0.46 0.008% * 0.0678% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.172, support = 2.61, residual support = 9.92: QG2 ILE 119 - HD2 HIS 122 3.89 +/- 0.14 69.990% * 81.9115% (0.18 2.66 10.10) = 98.201% kept QD1 LEU 67 - HD2 HIS 122 4.81 +/- 1.16 28.851% * 3.5075% (1.00 0.02 1.13) = 1.733% QD2 LEU 40 - HD2 HIS 122 8.10 +/- 0.41 0.922% * 3.5153% (1.00 0.02 0.02) = 0.055% QG2 ILE 103 - HD2 HIS 122 11.08 +/- 0.43 0.138% * 3.3926% (0.97 0.02 0.02) = 0.008% QD2 LEU 71 - HD2 HIS 122 13.75 +/- 0.42 0.036% * 1.4452% (0.41 0.02 0.02) = 0.001% QD1 ILE 103 - HD2 HIS 122 13.43 +/- 0.83 0.045% * 1.0850% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 74 - HD2 HIS 122 17.21 +/- 0.70 0.010% * 3.1527% (0.90 0.02 0.02) = 0.001% T HB VAL 75 - HD2 HIS 122 17.74 +/- 0.74 0.008% * 1.9902% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.53, residual support = 30.5: QD1 LEU 123 - HD2 HIS 122 4.11 +/- 0.23 92.338% * 97.9712% (0.49 4.53 30.55) = 99.966% kept QD2 LEU 123 - HD2 HIS 122 6.76 +/- 0.29 4.666% * 0.4322% (0.49 0.02 30.55) = 0.022% QG1 VAL 70 - HD2 HIS 122 7.70 +/- 0.32 2.215% * 0.2469% (0.28 0.02 0.02) = 0.006% HB3 LEU 104 - HD2 HIS 122 9.75 +/- 0.52 0.587% * 0.7417% (0.84 0.02 0.02) = 0.005% QG1 VAL 18 - HD2 HIS 122 12.14 +/- 0.44 0.144% * 0.1757% (0.20 0.02 0.02) = 0.000% QD1 LEU 71 - HD2 HIS 122 14.52 +/- 0.59 0.049% * 0.4322% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.985, residual support = 1.23: T QG2 THR 118 - HD2 HIS 122 3.47 +/- 0.20 100.000% *100.0000% (0.69 0.98 1.23) = 100.000% kept Distance limit 4.04 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): 30 chemical-shift based assignments, quality = 0.937, support = 1.3, residual support = 15.4: HB3 LEU 73 - HE3 TRP 27 3.81 +/- 0.36 84.928% * 86.4173% (0.94 1.30 15.42) = 99.936% kept HG3 LYS+ 65 - HN LEU 67 6.20 +/- 0.63 5.212% * 0.2144% (0.15 0.02 0.02) = 0.015% HB2 LEU 80 - HE3 TRP 27 6.89 +/- 0.96 4.507% * 0.2462% (0.17 0.02 5.59) = 0.015% HB3 LYS+ 74 - HE3 TRP 27 7.96 +/- 0.37 1.141% * 0.4340% (0.31 0.02 0.02) = 0.007% QB LEU 98 - HE3 TRP 27 8.77 +/- 0.71 0.617% * 0.7960% (0.56 0.02 0.02) = 0.007% HB VAL 42 - HE3 TRP 27 9.83 +/- 0.72 0.315% * 1.3782% (0.97 0.02 0.02) = 0.006% HG3 LYS+ 33 - HE3 TRP 27 10.86 +/- 0.99 0.209% * 1.4029% (0.99 0.02 0.02) = 0.004% QB ALA 84 - HE3 TRP 27 8.36 +/- 0.52 0.928% * 0.2783% (0.20 0.02 0.02) = 0.004% HB VAL 42 - HN LEU 67 8.05 +/- 0.23 1.099% * 0.2144% (0.15 0.02 0.02) = 0.003% HG LEU 98 - HE3 TRP 27 8.69 +/- 0.83 0.663% * 0.1903% (0.13 0.02 0.02) = 0.002% HG3 LYS+ 106 - HE3 TRP 27 14.90 +/- 1.31 0.029% * 1.0745% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 17.05 +/- 1.18 0.012% * 1.2980% (0.91 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 18.02 +/- 1.64 0.011% * 1.1744% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 18.58 +/- 0.99 0.007% * 1.3782% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.84 +/- 0.29 0.043% * 0.2070% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 15.07 +/- 0.74 0.024% * 0.3130% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 12.72 +/- 1.05 0.075% * 0.0608% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 14.26 +/- 0.26 0.035% * 0.1239% (0.09 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.62 +/- 1.10 0.021% * 0.1827% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 16.33 +/- 1.08 0.017% * 0.2183% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.78 +/- 0.41 0.029% * 0.0675% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 19.69 +/- 1.22 0.005% * 0.3909% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 23.95 +/- 0.64 0.001% * 1.2197% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.54 +/- 0.40 0.010% * 0.1672% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 19.18 +/- 0.39 0.006% * 0.1898% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.54 +/- 0.44 0.031% * 0.0296% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 20.73 +/- 1.23 0.004% * 0.2020% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 17.12 +/- 0.41 0.011% * 0.0487% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 19.18 +/- 0.20 0.006% * 0.0433% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.50 +/- 0.95 0.002% * 0.0383% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 160 with multiple volume contributions : 40 eliminated by violation filter : 15 Peaks: selected : 240 without assignment : 29 with assignment : 211 with unique assignment : 183 with multiple assignment : 28 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: QD PHE 59 2.9 QD PHE 97 2.9