- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.6 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.943, support = 3.36, residual support = 43.3: O HA MET 11 - HN MET 11 2.81 +/- 0.15 97.293% * 66.0965% (0.95 3.38 43.70) = 98.715% kept HA ALA 12 - HN MET 11 5.29 +/- 0.44 2.659% * 31.4726% (0.73 2.09 12.26) = 1.285% kept HA GLU- 14 - HN MET 11 10.56 +/- 1.01 0.047% * 0.2511% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 20.83 +/- 2.73 0.001% * 0.1278% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 28.44 +/- 3.02 0.000% * 0.3822% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 30.69 +/- 3.20 0.000% * 0.3164% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 35.60 +/- 3.63 0.000% * 0.3591% (0.87 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 32.46 +/- 4.07 0.000% * 0.1554% (0.38 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 32.32 +/- 2.82 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 43.63 +/- 4.64 0.000% * 0.3591% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 44.51 +/- 4.94 0.000% * 0.2844% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 38.79 +/- 3.03 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.538, support = 2.89, residual support = 12.3: O HA ALA 12 - HN ALA 12 2.62 +/- 0.26 45.004% * 58.6659% (0.71 2.38 12.27) = 55.051% kept O HA MET 11 - HN ALA 12 2.53 +/- 0.10 54.866% * 39.2896% (0.32 3.52 12.26) = 44.948% kept HA GLU- 14 - HN ALA 12 7.54 +/- 0.81 0.130% * 0.4972% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 25.35 +/- 2.46 0.000% * 0.2049% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 29.71 +/- 2.09 0.000% * 0.3808% (0.55 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 28.05 +/- 2.35 0.000% * 0.1243% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 32.61 +/- 3.06 0.000% * 0.1700% (0.25 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 41.79 +/- 4.04 0.000% * 0.4972% (0.72 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 40.87 +/- 3.87 0.000% * 0.1700% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.139, support = 1.7, residual support = 5.18: O HA ALA 12 - HN SER 13 2.55 +/- 0.40 95.535% * 39.0706% (0.14 1.71 5.08) = 93.981% kept HA GLU- 14 - HN SER 13 4.40 +/- 0.43 4.465% * 53.5437% (0.20 1.60 6.81) = 6.019% kept HA PHE 59 - HN SER 13 24.49 +/- 1.11 0.000% * 1.7770% (0.53 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 27.70 +/- 1.39 0.000% * 1.7770% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 40.59 +/- 2.99 0.000% * 3.3106% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 39.49 +/- 3.23 0.000% * 0.5211% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.05, residual support = 7.66: O QB SER 13 - HN SER 13 2.93 +/- 0.24 99.977% * 95.3741% (0.87 2.05 7.66) = 100.000% kept HB3 SER 37 - HN SER 13 13.62 +/- 1.91 0.016% * 1.0496% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 15.32 +/- 2.13 0.007% * 0.9603% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.98 +/- 1.30 0.000% * 0.9603% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 33.40 +/- 3.66 0.000% * 0.6062% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 36.79 +/- 2.76 0.000% * 1.0496% (0.98 0.02 0.02) = 0.000% Distance limit 3.53 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 = 51.0: O HA GLN 17 - HN VAL 18 2.41 +/- 0.01 99.850% * 98.3718% (0.81 5.47 51.00) = 100.000% kept HA GLU- 15 - HN VAL 18 7.42 +/- 0.32 0.121% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 12.03 +/- 0.34 0.007% * 0.3973% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 11.11 +/- 0.95 0.012% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.58 +/- 0.82 0.003% * 0.3289% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.81 +/- 1.09 0.005% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 17.80 +/- 1.41 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 16.83 +/- 0.90 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 23.96 +/- 0.71 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.92 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 = 5.71, residual support = 78.3: O HA VAL 18 - HN VAL 18 2.84 +/- 0.02 99.249% * 96.1678% (0.36 5.71 78.32) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.48 +/- 0.10 0.703% * 0.4024% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 10.64 +/- 0.42 0.037% * 0.7785% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 15.57 +/- 1.34 0.004% * 0.7187% (0.77 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.24 +/- 0.75 0.003% * 0.5081% (0.55 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 17.93 +/- 0.80 0.002% * 0.7785% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.38 +/- 0.56 0.002% * 0.3690% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 24.83 +/- 1.06 0.000% * 0.2770% (0.30 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.12, residual support = 6.81: O HA SER 13 - HN GLU- 14 2.52 +/- 0.26 99.153% * 94.8297% (0.67 2.12 6.81) = 99.992% kept HA GLU- 15 - HN GLU- 14 5.76 +/- 0.34 0.804% * 0.8952% (0.67 0.02 0.76) = 0.008% HA GLN 17 - HN GLU- 14 10.28 +/- 0.63 0.028% * 0.6735% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 12.79 +/- 1.99 0.011% * 0.6735% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 16.68 +/- 1.41 0.002% * 0.7748% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 21.98 +/- 1.26 0.000% * 0.8774% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.00 +/- 1.52 0.001% * 0.1836% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 23.75 +/- 1.82 0.000% * 0.7427% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 22.37 +/- 1.55 0.000% * 0.2065% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.31 +/- 1.24 0.000% * 0.1431% (0.11 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.23, residual support = 18.3: HN GLN 17 - HN GLY 16 2.39 +/- 0.11 99.975% * 88.4964% (0.13 4.23 18.26) = 100.000% kept HN ALA 61 - HN GLY 16 13.10 +/- 0.64 0.004% * 3.0646% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 10.93 +/- 1.48 0.020% * 0.4771% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.41 +/- 0.83 0.001% * 2.1239% (0.67 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 27.85 +/- 0.53 0.000% * 2.9839% (0.94 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 34.55 +/- 1.35 0.000% * 2.8542% (0.90 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.23, residual support = 18.3: T HN GLY 16 - HN GLN 17 2.39 +/- 0.11 100.000% * 99.8536% (1.00 10.00 4.23 18.26) = 100.000% kept HN SER 117 - HN GLN 17 21.98 +/- 0.59 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 26.35 +/- 0.88 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.497, support = 2.57, residual support = 7.97: O HA GLU- 15 - HN GLY 16 2.54 +/- 0.20 97.864% * 29.5322% (0.47 2.55 7.48) = 95.399% kept HA GLN 17 - HN GLY 16 4.94 +/- 0.10 2.033% * 68.5449% (0.97 2.91 18.26) = 4.600% kept HA SER 13 - HN GLY 16 8.81 +/- 0.49 0.070% * 0.2316% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 12.46 +/- 1.62 0.010% * 0.4716% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 12.28 +/- 0.95 0.008% * 0.3268% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 11.62 +/- 1.21 0.012% * 0.1469% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 15.75 +/- 0.77 0.002% * 0.2133% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.00 +/- 0.73 0.001% * 0.4592% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 21.86 +/- 0.72 0.000% * 0.0734% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 279 (4.00, 8.66, 110.73 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 0.0199, residual support = 0.0199: HA VAL 18 - HN GLY 16 6.60 +/- 0.18 53.739% * 12.6997% (0.90 0.02 0.02) = 69.925% kept HA VAL 70 - HN GLY 16 6.89 +/- 0.88 44.333% * 6.1679% (0.44 0.02 0.02) = 28.016% kept HA LYS+ 33 - HN GLY 16 12.48 +/- 1.37 1.269% * 10.5138% (0.75 0.02 0.02) = 1.368% kept HA GLU- 29 - HN GLY 16 16.33 +/- 1.18 0.232% * 12.3380% (0.87 0.02 0.02) = 0.293% HA GLN 32 - HN GLY 16 15.67 +/- 1.31 0.302% * 9.4500% (0.67 0.02 0.02) = 0.292% HA GLN 116 - HN GLY 16 20.13 +/- 0.76 0.066% * 6.1679% (0.44 0.02 0.02) = 0.042% HA SER 48 - HN GLY 16 23.29 +/- 0.67 0.027% * 12.6997% (0.90 0.02 0.02) = 0.035% HD2 PRO 52 - HN GLY 16 24.50 +/- 0.71 0.020% * 6.6964% (0.47 0.02 0.02) = 0.014% HB2 SER 82 - HN GLY 16 28.47 +/- 1.64 0.009% * 13.2768% (0.94 0.02 0.02) = 0.012% HA ALA 88 - HN GLY 16 33.42 +/- 0.73 0.003% * 9.9899% (0.71 0.02 0.02) = 0.003% Distance limit 3.38 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.947, support = 5.01, residual support = 76.8: O HA GLN 17 - HN GLN 17 2.89 +/- 0.01 67.107% * 82.4496% (0.99 5.29 84.17) = 91.201% kept HA GLU- 15 - HN GLN 17 3.28 +/- 0.24 32.792% * 16.2789% (0.49 2.13 0.59) = 8.799% kept HA SER 13 - HN GLN 17 9.41 +/- 0.72 0.065% * 0.1531% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 12.22 +/- 0.64 0.013% * 0.2161% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 14.20 +/- 1.53 0.007% * 0.3118% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 12.80 +/- 0.90 0.010% * 0.0971% (0.31 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 14.37 +/- 0.81 0.005% * 0.1411% (0.45 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.25 +/- 0.66 0.002% * 0.3036% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 20.41 +/- 0.75 0.001% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 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 = 84.2: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 84.17) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 22.63 +/- 2.04 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 21.74 +/- 0.92 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 23.77 +/- 1.18 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 28.21 +/- 1.81 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 23.50 +/- 0.95 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 30.43 +/- 2.05 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 30.28 +/- 1.68 0.000% * 0.0154% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 84.2: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 84.17) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.57 +/- 0.78 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 22.63 +/- 2.04 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 24.59 +/- 1.70 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 32.19 +/- 2.47 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.31, support = 3.54, residual support = 25.0: O HA1 GLY 16 - HN GLN 17 3.15 +/- 0.07 92.205% * 22.8754% (0.22 3.46 18.26) = 79.322% kept HA VAL 18 - HN GLN 17 4.80 +/- 0.05 7.402% * 74.2554% (0.65 3.87 51.00) = 20.670% kept HA VAL 70 - HN GLN 17 8.22 +/- 0.64 0.321% * 0.5924% (1.00 0.02 0.02) = 0.007% HB2 SER 37 - HN GLN 17 12.00 +/- 1.44 0.047% * 0.3124% (0.53 0.02 0.02) = 0.001% HA LYS+ 33 - HN GLN 17 13.46 +/- 1.12 0.017% * 0.4959% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.27 +/- 0.97 0.005% * 0.4078% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 19.72 +/- 0.64 0.002% * 0.5924% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.21 +/- 0.68 0.001% * 0.1322% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 27.12 +/- 1.35 0.000% * 0.3361% (0.57 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.11: HA LEU 73 - HN ILE 19 3.17 +/- 0.37 100.000% *100.0000% (0.87 2.00 4.11) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.84, residual support = 23.4: O HA VAL 18 - HN ILE 19 2.24 +/- 0.04 99.938% * 96.8721% (0.65 4.84 23.37) = 100.000% kept HA VAL 70 - HN ILE 19 9.51 +/- 0.40 0.018% * 0.6174% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.45 +/- 0.30 0.035% * 0.1378% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.08 +/- 0.70 0.003% * 0.5168% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.17 +/- 0.51 0.003% * 0.4250% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.51 +/- 1.32 0.003% * 0.3255% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 18.75 +/- 0.61 0.000% * 0.6174% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.35 +/- 0.74 0.001% * 0.1378% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 21.44 +/- 1.40 0.000% * 0.3503% (0.57 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.49, residual support = 169.6: O HA ILE 19 - HN ILE 19 2.90 +/- 0.02 99.967% * 99.1024% (0.87 6.49 169.56) = 100.000% kept HA THR 26 - HN ILE 19 12.00 +/- 0.44 0.021% * 0.1853% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.15 +/- 0.53 0.005% * 0.3515% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 14.75 +/- 0.28 0.006% * 0.2279% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.29 +/- 0.47 0.001% * 0.0784% (0.22 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 23.16 +/- 0.92 0.000% * 0.0544% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 25.4: O HA ILE 19 - HN ALA 20 2.20 +/- 0.01 99.988% * 98.9676% (0.97 5.05 25.45) = 100.000% kept HA THR 26 - HN ALA 20 10.46 +/- 0.51 0.009% * 0.1525% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.84 +/- 0.25 0.002% * 0.3253% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.57 +/- 0.53 0.001% * 0.3983% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 22.01 +/- 0.78 0.000% * 0.1013% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.87 +/- 0.54 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.14, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.90 +/- 0.03 99.919% * 99.6542% (0.97 3.14 15.23) = 100.000% kept HA LEU 71 - HN ALA 20 9.53 +/- 0.30 0.081% * 0.3458% (0.53 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 3.87, residual support = 10.3: T HN LYS+ 74 - HN CYS 21 2.27 +/- 0.18 99.895% * 99.2410% (0.76 10.00 3.87 10.34) = 100.000% kept HN THR 46 - HN CYS 21 7.57 +/- 0.32 0.085% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 14.19 +/- 1.04 0.002% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.86 +/- 0.22 0.017% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 18.32 +/- 0.53 0.000% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.48 +/- 0.43 0.001% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.91 +/- 0.30 0.000% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 23.35 +/- 3.61 0.000% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 21.43 +/- 0.51 0.000% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.98 +/- 1.92 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 14.6: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 99.990% * 99.2362% (0.95 2.86 14.64) = 100.000% kept HA LEU 71 - HN CYS 21 10.61 +/- 0.33 0.008% * 0.1634% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 20.19 +/- 0.62 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.70 +/- 0.67 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 17.57 +/- 0.35 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 16.45 +/- 0.50 0.001% * 0.0516% (0.07 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.83 +/- 0.04 99.989% * 98.9885% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 13.12 +/- 0.35 0.010% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.69 +/- 0.58 0.000% * 0.5298% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 28.00 +/- 0.68 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 1.5, residual support = 6.34: HA PHE 59 - HN ASP- 62 3.76 +/- 0.17 98.193% * 92.4913% (0.52 1.50 6.34) = 99.975% kept HA ILE 56 - HN ASP- 62 7.47 +/- 0.19 1.630% * 1.2332% (0.52 0.02 0.02) = 0.022% HA LEU 123 - HN ASP- 62 11.77 +/- 0.96 0.128% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 14.32 +/- 0.53 0.034% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 17.05 +/- 0.63 0.012% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.05 +/- 0.97 0.003% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 29.05 +/- 0.90 0.000% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.07 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.44, residual support = 23.5: HN THR 23 - HN HIS 22 2.41 +/- 0.18 99.930% * 97.3585% (0.69 3.44 23.50) = 99.999% kept HE3 TRP 27 - HN HIS 22 8.49 +/- 0.62 0.061% * 0.8222% (1.00 0.02 0.02) = 0.001% QE PHE 95 - HN HIS 22 14.69 +/- 1.10 0.002% * 0.5984% (0.73 0.02 0.02) = 0.000% HN LYS+ 81 - HN HIS 22 12.46 +/- 1.16 0.006% * 0.1443% (0.18 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 21.49 +/- 0.66 0.000% * 0.8222% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 20.01 +/- 0.42 0.000% * 0.2543% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 5.09: HA ALA 20 - HN HIS 22 5.75 +/- 0.24 99.414% * 62.6587% (0.95 0.02 5.10) = 99.858% kept HA LEU 71 - HN HIS 22 13.70 +/- 0.48 0.560% * 14.7469% (0.22 0.02 0.02) = 0.132% HA LYS+ 102 - HN HIS 22 22.82 +/- 1.01 0.027% * 22.5944% (0.34 0.02 0.02) = 0.010% Distance limit 3.77 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.86, residual support = 14.2: T HN THR 26 - HN THR 23 4.11 +/- 0.24 98.357% * 99.8319% (0.69 10.00 3.86 14.21) = 99.999% kept HN LEU 80 - HN THR 23 8.84 +/- 1.58 1.562% * 0.0496% (0.34 1.00 0.02 0.02) = 0.001% HN ALA 34 - HN THR 23 14.13 +/- 0.46 0.065% * 0.0362% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 17.81 +/- 0.67 0.016% * 0.0823% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 23.5: T HN HIS 22 - HN THR 23 2.41 +/- 0.18 99.386% * 99.9047% (0.99 10.00 3.44 23.50) = 99.999% kept HN ASP- 76 - HN THR 23 5.94 +/- 0.64 0.614% * 0.0953% (0.95 1.00 0.02 0.02) = 0.001% Distance limit 3.39 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 = 7.89, residual support = 36.4: T HN GLU- 25 - HN VAL 24 2.69 +/- 0.11 99.301% * 99.8571% (0.98 10.00 7.89 36.38) = 100.000% kept HN ASN 28 - HN VAL 24 6.26 +/- 0.19 0.659% * 0.0419% (0.41 1.00 0.02 13.01) = 0.000% HN ASP- 44 - HN VAL 24 10.92 +/- 1.29 0.040% * 0.1010% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.89, residual support = 36.4: T HN VAL 24 - HN GLU- 25 2.69 +/- 0.11 100.000% *100.0000% (1.00 10.00 7.89 36.38) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.31, residual support = 28.9: T HN THR 26 - HN GLU- 25 2.86 +/- 0.08 99.998% * 99.9840% (0.97 10.00 5.31 28.91) = 100.000% kept HN LEU 71 - HN GLU- 25 17.46 +/- 0.81 0.002% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 5.27, residual support = 28.7: T HN GLU- 25 - HN THR 26 2.86 +/- 0.08 90.597% * 93.8725% (0.98 10.00 5.31 28.91) = 99.339% kept HN ASN 28 - HN THR 26 4.22 +/- 0.19 9.384% * 6.0325% (0.41 1.00 3.06 0.19) = 0.661% HN ASP- 44 - HN THR 26 11.99 +/- 0.66 0.019% * 0.0949% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 22.1: HN TRP 27 - HN THR 26 2.63 +/- 0.13 99.994% * 98.4423% (0.99 4.42 22.09) = 100.000% kept HN GLU- 36 - HN THR 26 15.33 +/- 0.27 0.003% * 0.1121% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 18.21 +/- 0.54 0.001% * 0.2908% (0.65 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 26 19.13 +/- 0.91 0.001% * 0.2727% (0.61 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 20.10 +/- 0.75 0.001% * 0.3436% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 20.52 +/- 0.61 0.000% * 0.3088% (0.69 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 23.52 +/- 1.14 0.000% * 0.1687% (0.38 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 20.37 +/- 1.22 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.86, residual support = 14.2: HN THR 23 - HN THR 26 4.11 +/- 0.24 94.637% * 97.8398% (0.97 3.86 14.21) = 99.986% kept HD2 HIS 22 - HN THR 26 7.50 +/- 0.93 3.002% * 0.2355% (0.45 0.02 0.02) = 0.008% HE3 TRP 27 - HN THR 26 7.74 +/- 0.41 2.283% * 0.2557% (0.49 0.02 22.09) = 0.006% QE PHE 95 - HN THR 26 16.77 +/- 0.95 0.023% * 0.4969% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 15.23 +/- 1.11 0.042% * 0.0711% (0.14 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 20.76 +/- 0.73 0.006% * 0.3186% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.25 +/- 0.52 0.004% * 0.4849% (0.92 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 24.21 +/- 0.77 0.002% * 0.2974% (0.57 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.803, support = 3.84, residual support = 35.8: HN THR 23 - HN TRP 27 4.17 +/- 0.22 78.703% * 30.2103% (0.69 3.16 1.98) = 62.541% kept HE3 TRP 27 - HN TRP 27 5.23 +/- 0.25 20.626% * 69.0424% (1.00 4.98 92.15) = 37.458% kept QE PHE 95 - HN TRP 27 14.78 +/- 0.75 0.045% * 0.2018% (0.73 0.02 0.02) = 0.000% HN LYS+ 81 - HN TRP 27 13.22 +/- 2.59 0.110% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 12.95 +/- 1.51 0.115% * 0.0249% (0.09 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 13.77 +/- 1.24 0.079% * 0.0343% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 10.92 +/- 0.71 0.281% * 0.0060% (0.02 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 22.52 +/- 0.62 0.003% * 0.2774% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 19.96 +/- 0.46 0.007% * 0.0858% (0.31 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 18.20 +/- 1.63 0.013% * 0.0343% (0.12 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 17.18 +/- 0.64 0.017% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 26.27 +/- 0.60 0.001% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.10 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.42, residual support = 22.1: T HN THR 26 - HN TRP 27 2.63 +/- 0.13 99.994% * 99.8587% (0.97 10.00 4.42 22.09) = 100.000% kept HN LEU 71 - HN TRP 27 13.73 +/- 0.59 0.005% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% T HN THR 26 - HN ALA 91 20.10 +/- 0.75 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 25.07 +/- 0.37 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.78, residual support = 33.0: T HN GLN 90 - HN ALA 91 2.28 +/- 0.38 99.966% * 91.0962% (0.12 10.00 6.78 33.02) = 100.000% kept T HN GLN 90 - HN TRP 27 19.99 +/- 1.19 0.000% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 10.30 +/- 0.29 0.018% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.99 +/- 1.18 0.001% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 14.15 +/- 2.99 0.003% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.73 +/- 0.62 0.012% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 18.86 +/- 0.56 0.001% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 24.91 +/- 0.57 0.000% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.61 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 = 4.68, residual support = 39.3: T HN ASN 28 - HN TRP 27 2.75 +/- 0.07 90.561% * 99.7328% (0.99 10.00 4.68 39.27) = 99.996% kept HN GLU- 25 - HN TRP 27 4.03 +/- 0.13 9.383% * 0.0378% (0.38 1.00 0.02 0.12) = 0.004% HN ASP- 44 - HN TRP 27 9.66 +/- 0.48 0.051% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 20.76 +/- 0.90 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 19.63 +/- 0.59 0.001% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 15.67 +/- 0.38 0.003% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.57 +/- 0.93 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 29.40 +/- 0.61 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 92.1: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.853% * 96.5471% (0.76 2.00 92.15) = 99.998% kept HE21 GLN 30 - HE1 TRP 27 8.63 +/- 1.61 0.145% * 1.2511% (0.99 0.02 0.02) = 0.002% QD PHE 59 - HE1 TRP 27 16.23 +/- 1.21 0.002% * 0.9646% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.11 +/- 1.71 0.000% * 1.2372% (0.98 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.49, residual support = 92.1: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.5660% (0.45 1.49 92.15) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.09 +/- 0.69 0.003% * 1.4340% (0.49 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.974, support = 5.34, residual support = 30.6: HN GLU- 29 - HN ASN 28 2.63 +/- 0.13 93.626% * 66.9919% (0.98 5.41 31.31) = 96.789% kept HN GLN 30 - HN ASN 28 4.15 +/- 0.09 6.369% * 32.6642% (0.80 3.23 8.23) = 3.211% kept HN ASP- 86 - HN ASN 28 19.43 +/- 2.78 0.001% * 0.2192% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 18.34 +/- 2.61 0.001% * 0.0563% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.34 +/- 0.25 0.002% * 0.0342% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 18.49 +/- 1.75 0.001% * 0.0342% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.68, residual support = 39.3: HN TRP 27 - HN ASN 28 2.75 +/- 0.07 99.977% * 98.5271% (0.99 4.68 39.27) = 100.000% kept HN GLU- 36 - HN ASN 28 12.12 +/- 0.37 0.014% * 0.1060% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.94 +/- 0.61 0.004% * 0.2750% (0.65 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 28 19.14 +/- 1.86 0.001% * 0.2579% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 19.74 +/- 0.55 0.001% * 0.2920% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 20.76 +/- 0.90 0.001% * 0.3249% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 16.36 +/- 1.15 0.003% * 0.0575% (0.14 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 23.30 +/- 1.87 0.000% * 0.1596% (0.38 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.84, residual support = 39.3: HD1 TRP 27 - HN ASN 28 2.64 +/- 0.61 98.238% * 97.9330% (0.41 4.84 39.27) = 99.986% kept HE21 GLN 30 - HN ASN 28 6.81 +/- 1.88 1.760% * 0.7528% (0.76 0.02 8.23) = 0.014% QD PHE 59 - HN ASN 28 18.26 +/- 0.99 0.002% * 0.4050% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 24.66 +/- 1.17 0.000% * 0.9093% (0.92 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.96, 8.80, 115.33 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.09, residual support = 95.9: HD22 ASN 28 - HN ASN 28 2.09 +/- 0.25 99.999% * 99.9255% (0.92 5.09 95.88) = 100.000% kept QE PHE 72 - HN ASN 28 14.64 +/- 0.27 0.001% * 0.0745% (0.18 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.63, residual support = 95.9: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.6537% (0.98 2.63 95.88) = 100.000% kept QE PHE 72 - HD21 ASN 28 15.25 +/- 0.60 0.000% * 0.3463% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 318 (4.18, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.4, residual support = 4.08: HA GLU- 25 - HD21 ASN 28 4.67 +/- 0.14 99.753% * 96.8865% (1.00 1.40 4.08) = 99.997% kept HA ILE 19 - HD21 ASN 28 14.43 +/- 0.26 0.117% * 1.3159% (0.95 0.02 0.02) = 0.002% HA SER 82 - HD21 ASN 28 16.27 +/- 4.53 0.113% * 0.7875% (0.57 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 20.33 +/- 1.20 0.016% * 1.0101% (0.73 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.46 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.826, support = 5.62, residual support = 91.3: O HA ASN 28 - HN ASN 28 2.75 +/- 0.05 91.329% * 64.4612% (0.84 5.70 95.88) = 95.193% kept HA THR 26 - HN ASN 28 4.15 +/- 0.29 8.649% * 34.3728% (0.65 3.93 0.19) = 4.807% kept HA ALA 34 - HN ASN 28 11.93 +/- 0.42 0.014% * 0.2612% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 14.11 +/- 2.08 0.007% * 0.2701% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 22.07 +/- 0.71 0.000% * 0.2348% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 25.47 +/- 0.93 0.000% * 0.2561% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 23.44 +/- 1.02 0.000% * 0.0835% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 28.95 +/- 1.63 0.000% * 0.0603% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 4.71, residual support = 88.2: O HA TRP 27 - HN TRP 27 2.75 +/- 0.03 56.471% * 92.5725% (0.97 4.78 92.15) = 94.968% kept O HA ALA 91 - HN ALA 91 2.88 +/- 0.02 43.490% * 6.3685% (0.10 3.21 14.31) = 5.032% kept HA PRO 52 - HN ALA 91 10.11 +/- 1.17 0.032% * 0.0340% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 17.18 +/- 1.02 0.001% * 0.3211% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 20.04 +/- 0.62 0.000% * 0.2594% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 23.07 +/- 0.67 0.000% * 0.2754% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 16.21 +/- 0.30 0.001% * 0.0321% (0.08 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 14.72 +/- 0.36 0.002% * 0.0098% (0.02 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 20.06 +/- 0.74 0.000% * 0.0478% (0.12 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 24.66 +/- 0.55 0.000% * 0.0794% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 22.1: HB THR 26 - HN TRP 27 3.21 +/- 0.12 99.954% * 98.9965% (0.99 4.42 22.09) = 100.000% kept HA SER 82 - HN TRP 27 16.54 +/- 3.04 0.007% * 0.0792% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 21.80 +/- 0.46 0.001% * 0.4363% (0.97 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 12.37 +/- 0.73 0.035% * 0.0098% (0.02 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 27.12 +/- 0.71 0.000% * 0.3283% (0.73 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 20.29 +/- 0.70 0.002% * 0.0554% (0.12 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 23.67 +/- 0.55 0.001% * 0.0539% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 24.49 +/- 0.35 0.001% * 0.0406% (0.09 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 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 22.92 +/- 0.99 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.24 A violated in 20 structures by 18.68 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.201, support = 4.29, residual support = 35.0: O HB THR 26 - HN THR 26 1.99 +/- 0.05 97.326% * 17.5398% (0.15 4.16 35.74) = 88.693% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.01 2.671% * 81.4763% (0.57 5.27 28.91) = 11.307% kept HA ILE 19 - HN THR 26 11.73 +/- 0.32 0.002% * 0.1863% (0.34 0.02 0.02) = 0.000% HA SER 82 - HN THR 26 16.13 +/- 2.74 0.000% * 0.5449% (1.00 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 20.74 +/- 0.72 0.000% * 0.0843% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 23.97 +/- 0.58 0.000% * 0.1685% (0.31 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 3.1, residual support = 6.45: HB THR 23 - HN GLU- 25 3.04 +/- 0.57 79.810% * 30.0136% (0.53 2.85 6.45) = 63.469% kept HA THR 23 - HN GLU- 25 3.97 +/- 0.18 19.916% * 69.2221% (0.98 3.53 6.45) = 36.529% kept HA LEU 80 - HN GLU- 25 9.22 +/- 3.01 0.257% * 0.2747% (0.69 0.02 0.02) = 0.002% HA ASP- 78 - HN GLU- 25 13.33 +/- 0.79 0.016% * 0.3783% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 22.45 +/- 1.36 0.001% * 0.1112% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.02 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.92, residual support = 126.9: O HA GLU- 25 - HN GLU- 25 2.73 +/- 0.04 99.983% * 99.2583% (0.87 5.92 126.89) = 100.000% kept HA SER 82 - HN GLU- 25 13.79 +/- 3.32 0.010% * 0.3466% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 13.83 +/- 0.30 0.006% * 0.2500% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 20.41 +/- 1.05 0.001% * 0.1450% (0.38 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.707, support = 5.24, residual support = 25.7: O HA THR 23 - HN VAL 24 2.25 +/- 0.10 88.817% * 75.5581% (0.73 5.23 25.66) = 96.280% kept HB THR 23 - HN VAL 24 3.34 +/- 0.30 10.867% * 23.8530% (0.22 5.39 25.66) = 3.719% kept HA LEU 80 - HN VAL 24 7.17 +/- 3.36 0.289% * 0.1356% (0.34 0.02 5.46) = 0.001% HA ASP- 78 - HN VAL 24 10.87 +/- 0.91 0.008% * 0.3837% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 9.82 +/- 1.06 0.019% * 0.0696% (0.18 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.709, support = 3.33, residual support = 19.3: O HA THR 23 - HN THR 23 2.83 +/- 0.06 85.522% * 31.7565% (0.61 3.09 19.31) = 73.682% kept O HB THR 23 - HN THR 23 3.83 +/- 0.06 14.369% * 67.5066% (1.00 4.00 19.31) = 26.317% kept HA LEU 80 - HN THR 23 9.54 +/- 1.88 0.092% * 0.3201% (0.95 0.02 0.02) = 0.001% HA ASP- 78 - HN THR 23 11.87 +/- 0.65 0.017% * 0.1044% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.33 +/- 0.83 0.000% * 0.3124% (0.92 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 0.02, residual support = 0.02: HA ALA 20 - HN THR 23 7.05 +/- 0.17 98.360% * 46.5057% (0.73 0.02 0.02) = 98.119% kept HA LEU 71 - HN THR 23 14.02 +/- 0.64 1.640% * 53.4943% (0.84 0.02 0.02) = 1.881% kept Distance limit 3.80 A violated in 20 structures by 3.22 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 14.2: HB THR 26 - HN THR 23 3.35 +/- 0.26 99.984% * 98.3538% (0.99 2.25 14.21) = 100.000% kept HA SER 82 - HN THR 23 15.14 +/- 1.94 0.014% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.43 +/- 0.66 0.002% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 27.85 +/- 0.72 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.63, residual support = 95.9: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.999% * 98.3251% (0.98 2.63 95.88) = 100.000% kept QE PHE 60 - HD22 ASN 28 12.39 +/- 0.97 0.001% * 0.3710% (0.49 0.02 0.02) = 0.000% HZ2 TRP 87 - HD22 ASN 28 18.35 +/- 2.77 0.000% * 0.7554% (0.99 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.12 +/- 0.72 0.000% * 0.3133% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 21.97 +/- 1.05 0.000% * 0.2352% (0.31 0.02 0.02) = 0.000% Distance limit 2.42 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 = 5.41, residual support = 31.3: T HN ASN 28 - HN GLU- 29 2.63 +/- 0.13 99.507% * 99.7796% (0.76 10.00 5.41 31.31) = 100.000% kept HN GLU- 25 - HN GLU- 29 6.43 +/- 0.31 0.481% * 0.0948% (0.73 1.00 0.02 0.02) = 0.000% HN ASP- 44 - HN GLU- 29 12.08 +/- 0.40 0.011% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.24 +/- 0.59 0.001% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 6.91, residual support = 45.4: T HN LEU 31 - HN GLN 30 2.41 +/- 0.07 99.995% * 98.4622% (0.73 10.00 6.91 45.38) = 100.000% kept T HN PHE 55 - HN GLN 30 24.67 +/- 0.71 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.24 +/- 0.47 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 13.25 +/- 0.73 0.004% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 26.28 +/- 1.99 0.000% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 23.90 +/- 0.78 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 17.77 +/- 0.56 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 23.64 +/- 0.46 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 24.59 +/- 0.37 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 29.63 +/- 2.14 0.000% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.78, residual support = 44.1: T HN LEU 31 - HN GLN 32 2.78 +/- 0.14 99.878% * 99.0995% (0.98 10.00 5.78 44.10) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.57 +/- 0.22 0.122% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.35 +/- 0.67 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.20 +/- 0.47 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 26.88 +/- 0.74 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 28.59 +/- 2.36 0.000% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 43.9: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 43.92) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 21.63 +/- 1.67 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 23.56 +/- 1.83 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 34.27 +/- 2.58 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 33.92 +/- 1.80 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 43.9: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.997% * 97.8537% (0.83 10.00 1.00 43.92) = 100.000% kept HN ALA 84 - HE22 GLN 90 11.29 +/- 1.53 0.002% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 21.63 +/- 1.67 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 18.77 +/- 1.28 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 17.92 +/- 1.20 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 14.95 +/- 0.71 0.000% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 26.53 +/- 3.17 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 34.27 +/- 2.58 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 26.06 +/- 0.97 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 30.46 +/- 1.43 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 21.58 +/- 1.32 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 30.90 +/- 1.16 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 26.78 +/- 1.07 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 26.29 +/- 0.93 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 29.41 +/- 1.05 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 45.8: HN GLU- 36 - HN ASN 35 2.31 +/- 0.05 99.416% * 98.6560% (0.90 5.30 45.83) = 99.998% kept HN THR 39 - HN ASN 35 5.53 +/- 0.28 0.564% * 0.4007% (0.97 0.02 0.02) = 0.002% HN LYS+ 102 - HN ASN 35 10.37 +/- 1.03 0.015% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.33 +/- 0.22 0.004% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 27.10 +/- 2.37 0.000% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 28.49 +/- 0.73 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.2: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 54.22) = 100.000% kept Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.2: O HA ASN 35 - HN ASN 35 2.85 +/- 0.00 99.654% * 97.7082% (0.98 4.26 54.22) = 99.999% kept HA LEU 40 - HN ASN 35 8.06 +/- 0.57 0.221% * 0.2278% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASN 35 9.28 +/- 0.82 0.101% * 0.4197% (0.90 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 12.85 +/- 1.62 0.018% * 0.1444% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 16.23 +/- 2.62 0.005% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 21.23 +/- 1.28 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 24.24 +/- 0.53 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.26 +/- 0.67 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.04 +/- 0.73 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.51, residual support = 159.4: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.960% * 97.6547% (0.90 2.51 159.37) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 6.97 +/- 1.15 0.040% * 0.8583% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 14.99 +/- 1.12 0.000% * 0.8583% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 24.37 +/- 1.43 0.000% * 0.6288% (0.73 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.51, residual support = 159.4: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.51 159.37) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.94 +/- 2.08 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.42 +/- 1.78 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.217, support = 0.0198, residual support = 0.0198: HA VAL 42 - HN GLN 30 11.30 +/- 0.42 8.945% * 6.4793% (0.25 0.02 0.02) = 53.421% kept HA VAL 42 - HN LYS+ 99 7.66 +/- 0.30 86.844% * 0.4257% (0.02 0.02 0.02) = 34.075% kept HA ALA 110 - HN GLN 30 22.41 +/- 0.50 0.143% * 25.9267% (1.00 0.02 0.02) = 3.415% kept HA GLN 90 - HN GLN 30 23.55 +/- 1.54 0.112% * 25.0767% (0.97 0.02 0.02) = 2.579% kept HA VAL 107 - HN GLN 30 20.96 +/- 0.53 0.215% * 8.8635% (0.34 0.02 0.02) = 1.756% kept HA VAL 107 - HN LYS+ 99 13.57 +/- 0.20 2.843% * 0.5823% (0.02 0.02 0.02) = 1.526% kept HA PHE 55 - HN GLN 30 25.71 +/- 0.54 0.062% * 21.7040% (0.84 0.02 0.02) = 1.244% kept HA ALA 91 - HN GLN 30 21.10 +/- 1.21 0.214% * 5.7850% (0.22 0.02 0.02) = 1.144% kept HA ALA 110 - HN LYS+ 99 18.90 +/- 0.28 0.393% * 1.7034% (0.07 0.02 0.02) = 0.617% HA PHE 55 - HN LYS+ 99 23.64 +/- 0.47 0.103% * 1.4259% (0.05 0.02 0.02) = 0.135% HA GLN 90 - HN LYS+ 99 27.77 +/- 0.45 0.039% * 1.6475% (0.06 0.02 0.02) = 0.059% HA ALA 91 - HN LYS+ 99 24.27 +/- 0.31 0.088% * 0.3801% (0.01 0.02 0.02) = 0.031% Distance limit 4.13 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 4.99, residual support = 40.5: HN ALA 34 - HN LYS+ 33 2.59 +/- 0.11 55.788% * 81.1338% (0.90 4.98 45.35) = 84.938% kept HN GLN 32 - HN LYS+ 33 2.70 +/- 0.10 44.211% * 18.1552% (0.20 5.05 13.25) = 15.062% kept HN LEU 80 - HN LYS+ 33 20.41 +/- 2.40 0.000% * 0.3508% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.22 +/- 0.70 0.000% * 0.3602% (0.99 0.02 0.02) = 0.000% Distance limit 3.00 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 = 54.2: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.22) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 21.27 +/- 1.08 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.94 +/- 1.55 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 18.86 +/- 1.20 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 19.89 +/- 1.44 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 32.39 +/- 1.63 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 45.8: T HN ASN 35 - HN GLU- 36 2.31 +/- 0.05 99.995% * 99.7986% (0.99 10.00 5.30 45.83) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 12.63 +/- 0.65 0.004% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 17.96 +/- 3.12 0.001% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.3, support = 3.82, residual support = 17.3: HN GLU- 36 - HN SER 37 2.43 +/- 0.13 92.549% * 34.6944% (0.25 3.97 19.52) = 87.293% kept HN THR 39 - HN SER 37 4.18 +/- 0.89 7.441% * 62.8134% (0.65 2.77 2.37) = 12.707% kept HN TRP 27 - HN SER 37 15.00 +/- 0.51 0.002% * 0.6940% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 12.07 +/- 1.11 0.008% * 0.0948% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.78 +/- 0.80 0.000% * 0.4810% (0.69 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 30.35 +/- 2.30 0.000% * 0.4247% (0.61 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 31.27 +/- 0.83 0.000% * 0.5351% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 34.16 +/- 2.50 0.000% * 0.2628% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.92, support = 5.19, residual support = 27.2: HN THR 39 - HN LYS+ 38 2.99 +/- 0.42 71.702% * 83.2454% (0.95 5.44 29.18) = 93.042% kept HN GLU- 36 - HN LYS+ 38 3.54 +/- 0.12 28.251% * 15.8010% (0.57 1.73 0.76) = 6.958% kept HN LYS+ 102 - HN LYS+ 38 10.42 +/- 1.25 0.043% * 0.1213% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 15.82 +/- 0.52 0.004% * 0.2470% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 21.45 +/- 1.10 0.001% * 0.1103% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 30.20 +/- 2.40 0.000% * 0.2984% (0.92 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 31.18 +/- 0.77 0.000% * 0.1329% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 33.88 +/- 2.66 0.000% * 0.0437% (0.14 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.59, residual support = 43.4: O HA ASN 35 - HN GLU- 36 3.59 +/- 0.03 87.730% * 55.0232% (0.38 4.70 45.83) = 90.828% kept HA SER 37 - HN GLU- 36 5.02 +/- 0.11 11.792% * 41.3180% (0.38 3.53 19.52) = 9.168% kept HA LEU 40 - HN GLU- 36 9.54 +/- 0.50 0.260% * 0.6236% (1.00 0.02 0.02) = 0.003% HA GLU- 15 - HN GLU- 36 13.13 +/- 1.54 0.051% * 0.5899% (0.95 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 36 10.77 +/- 0.78 0.134% * 0.1555% (0.25 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 15.66 +/- 2.70 0.023% * 0.5899% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 17.55 +/- 0.97 0.007% * 0.2340% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 22.40 +/- 1.24 0.002% * 0.3281% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 25.92 +/- 0.73 0.001% * 0.6018% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.33 +/- 0.73 0.001% * 0.2796% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 26.22 +/- 0.52 0.001% * 0.2564% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 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 2.83 +/- 0.04 99.999% * 99.2468% (0.69 5.57 83.63) = 100.000% kept HA LYS+ 66 - HN GLU- 36 21.15 +/- 0.77 0.001% * 0.3566% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 28.11 +/- 2.20 0.000% * 0.2939% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 24.84 +/- 1.72 0.000% * 0.1027% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 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 = 3.82, residual support = 25.6: O HA SER 37 - HN SER 37 2.90 +/- 0.02 99.791% * 97.3208% (0.97 3.82 25.55) = 99.999% kept HA LEU 40 - HN SER 37 8.78 +/- 0.49 0.138% * 0.2780% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 11.66 +/- 1.62 0.041% * 0.3837% (0.73 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 14.16 +/- 2.51 0.014% * 0.3837% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.09 +/- 0.60 0.012% * 0.2369% (0.45 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 16.30 +/- 1.15 0.004% * 0.5100% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.46 +/- 0.83 0.000% * 0.5238% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 25.04 +/- 0.85 0.000% * 0.3630% (0.69 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 19.5: O HA GLU- 36 - HN SER 37 3.54 +/- 0.05 99.996% * 98.3671% (0.34 4.29 19.52) = 100.000% kept HA LYS+ 66 - HN SER 37 19.49 +/- 0.82 0.004% * 1.2977% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 29.18 +/- 2.00 0.000% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.07 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.24, residual support = 8.65: O HA SER 37 - HN LYS+ 38 3.46 +/- 0.05 98.730% * 96.3636% (0.73 4.24 8.65) = 99.993% kept HA LEU 40 - HN LYS+ 38 7.42 +/- 0.36 1.058% * 0.5225% (0.84 0.02 0.02) = 0.006% HA GLU- 15 - HN LYS+ 38 12.34 +/- 1.91 0.124% * 0.6037% (0.97 0.02 0.02) = 0.001% HA SER 13 - HN LYS+ 38 15.34 +/- 2.45 0.023% * 0.6037% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.39 +/- 0.55 0.049% * 0.1238% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 16.60 +/- 1.53 0.011% * 0.4542% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 24.66 +/- 1.13 0.001% * 0.5918% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 19.64 +/- 1.29 0.003% * 0.1393% (0.22 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 24.43 +/- 0.86 0.001% * 0.5009% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 25.19 +/- 0.71 0.001% * 0.0965% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.756: HA GLU- 36 - HN LYS+ 38 4.21 +/- 0.13 99.979% * 93.5619% (0.97 0.63 0.76) = 100.000% kept HA LYS+ 66 - HN LYS+ 38 18.90 +/- 1.05 0.013% * 1.0458% (0.34 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 38 21.98 +/- 1.67 0.006% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 29.49 +/- 2.02 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 28.87 +/- 1.16 0.001% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 38.7: O HA THR 39 - HN THR 39 2.76 +/- 0.05 99.980% * 97.2015% (1.00 3.95 38.72) = 100.000% kept HA ILE 103 - HN THR 39 12.27 +/- 0.82 0.015% * 0.3573% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.85 +/- 0.82 0.002% * 0.2589% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 18.93 +/- 2.80 0.002% * 0.2395% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.05 +/- 1.11 0.000% * 0.3760% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.92 +/- 0.88 0.000% * 0.4877% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.92 +/- 0.72 0.000% * 0.2984% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 31.52 +/- 0.98 0.000% * 0.4823% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 33.79 +/- 1.91 0.000% * 0.2984% (0.61 0.02 0.02) = 0.000% Distance limit 3.59 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 = 24.8: O HA THR 39 - HN LEU 40 2.78 +/- 0.43 99.934% * 97.3144% (1.00 4.12 24.83) = 100.000% kept HA ILE 103 - HN LEU 40 10.52 +/- 0.35 0.055% * 0.3429% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.30 +/- 0.27 0.008% * 0.2484% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 18.90 +/- 0.55 0.001% * 0.3609% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 20.05 +/- 2.55 0.002% * 0.2298% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 24.94 +/- 0.54 0.000% * 0.4680% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.03 +/- 0.32 0.000% * 0.2864% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 28.70 +/- 0.29 0.000% * 0.4628% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 32.54 +/- 1.38 0.000% * 0.2864% (0.61 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 4 structures by 0.14 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 97.3: O HA LEU 40 - HN LEU 40 2.87 +/- 0.03 94.427% * 97.8234% (1.00 5.05 97.29) = 99.993% kept HA LYS+ 99 - HN LEU 40 4.90 +/- 0.43 4.364% * 0.0966% (0.25 0.02 16.22) = 0.005% HA ASN 35 - HN LEU 40 7.62 +/- 1.43 0.987% * 0.1454% (0.38 0.02 0.02) = 0.002% HA GLU- 15 - HN LEU 40 10.45 +/- 1.34 0.057% * 0.3665% (0.95 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.63 +/- 0.39 0.133% * 0.1454% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 13.30 +/- 1.27 0.012% * 0.2038% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 12.73 +/- 0.73 0.013% * 0.1454% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 15.38 +/- 1.56 0.005% * 0.3665% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.02 +/- 0.46 0.001% * 0.3739% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 19.73 +/- 0.48 0.001% * 0.1593% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 20.70 +/- 0.28 0.001% * 0.1737% (0.45 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.52, residual support = 71.7: O HA VAL 41 - HN VAL 41 2.93 +/- 0.01 99.992% * 97.4904% (0.22 4.52 71.67) = 100.000% kept HA PHE 45 - HN VAL 41 14.95 +/- 0.15 0.006% * 1.4823% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.24 +/- 1.05 0.002% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.50 +/- 0.39 0.000% * 0.7280% (0.38 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 0.989, support = 4.75, residual support = 19.2: O HA LEU 40 - HN VAL 41 2.24 +/- 0.03 89.212% * 86.9435% (1.00 4.79 19.49) = 98.492% kept HA LYS+ 99 - HN VAL 41 3.26 +/- 0.30 10.694% * 11.1070% (0.25 2.45 0.02) = 1.508% kept HA ASN 35 - HN VAL 41 7.44 +/- 0.75 0.082% * 0.1363% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 13.05 +/- 1.34 0.003% * 0.3435% (0.95 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 11.20 +/- 0.59 0.006% * 0.1363% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 14.53 +/- 1.12 0.001% * 0.1911% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 14.33 +/- 0.58 0.001% * 0.1363% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 18.48 +/- 1.58 0.000% * 0.3435% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.58 +/- 0.37 0.000% * 0.3505% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 17.92 +/- 0.47 0.000% * 0.1493% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 18.26 +/- 0.18 0.000% * 0.1628% (0.45 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 5.5, residual support = 29.9: T HN LEU 98 - HN VAL 41 3.09 +/- 0.33 100.000% *100.0000% (0.97 10.00 5.50 29.94) = 100.000% kept Distance limit 4.01 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 = 1.51, residual support = 5.5: HA PHE 72 - HN VAL 42 3.36 +/- 0.30 100.000% *100.0000% (0.22 1.51 5.50) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 5.06, residual support = 20.9: O HA VAL 41 - HN VAL 42 2.19 +/- 0.01 99.993% * 97.7545% (0.22 5.06 20.91) = 100.000% kept HA PHE 45 - HN VAL 42 11.28 +/- 0.15 0.005% * 1.3263% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 14.91 +/- 1.14 0.001% * 0.2678% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.08 +/- 0.37 0.000% * 0.6514% (0.38 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 365 (4.45, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.39, residual support = 84.2: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.938% * 98.7393% (0.87 5.39 84.23) = 100.000% kept HA GLN 17 - HN VAL 42 11.18 +/- 0.42 0.034% * 0.1303% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.67 +/- 0.59 0.016% * 0.1303% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.18 +/- 0.39 0.004% * 0.2389% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.59 +/- 0.19 0.007% * 0.1052% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 19.55 +/- 0.31 0.001% * 0.3661% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 23.12 +/- 0.62 0.000% * 0.2899% (0.69 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.97, residual support = 39.0: O HA VAL 42 - HN VAL 43 2.25 +/- 0.03 99.986% * 98.8128% (1.00 4.97 38.98) = 100.000% kept HA THR 46 - HN VAL 43 11.38 +/- 0.08 0.006% * 0.2258% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.15 +/- 0.34 0.003% * 0.2580% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.31 +/- 0.33 0.004% * 0.0995% (0.25 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.86 +/- 0.59 0.001% * 0.2580% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 16.71 +/- 0.50 0.001% * 0.2098% (0.53 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 19.41 +/- 0.49 0.000% * 0.1361% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.73, residual support = 4.98: HA LYS+ 74 - HN ASP- 44 3.32 +/- 0.28 99.571% * 95.9720% (0.28 2.73 4.98) = 99.997% kept HA VAL 41 - HN ASP- 44 8.54 +/- 0.18 0.383% * 0.5009% (0.20 0.02 0.02) = 0.002% HA MET 92 - HN ASP- 44 12.83 +/- 0.30 0.034% * 2.1955% (0.87 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 15.64 +/- 0.67 0.011% * 1.3316% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 15.3: O HA VAL 43 - HN ASP- 44 2.20 +/- 0.02 99.965% * 99.0264% (0.87 3.71 15.35) = 100.000% kept HA LEU 71 - HN ASP- 44 8.90 +/- 0.25 0.023% * 0.2999% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 10.25 +/- 0.51 0.010% * 0.2999% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 14.72 +/- 0.37 0.001% * 0.3737% (0.61 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.77, residual support = 35.0: O HA ASP- 44 - HN ASP- 44 2.91 +/- 0.01 99.945% * 94.5191% (0.49 3.77 35.00) = 100.000% kept HB THR 77 - HN ASP- 44 11.45 +/- 0.26 0.027% * 0.4234% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.54 +/- 0.38 0.016% * 0.3179% (0.31 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 16.65 +/- 1.77 0.004% * 1.0095% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 15.39 +/- 0.37 0.005% * 0.7074% (0.69 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 21.91 +/- 2.87 0.001% * 1.0299% (1.00 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 21.57 +/- 1.65 0.001% * 1.0276% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 20.95 +/- 0.90 0.001% * 0.4234% (0.41 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 24.83 +/- 3.08 0.000% * 0.5418% (0.53 0.02 0.02) = 0.000% Distance limit 3.82 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 2.91 +/- 0.26 99.936% * 99.8815% (0.84 10.00 3.30 27.21) = 100.000% kept HN GLU- 79 - HN PHE 45 10.14 +/- 0.28 0.064% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.93, residual support = 77.2: QD PHE 45 - HN PHE 45 2.21 +/- 0.28 99.996% * 98.3413% (0.53 4.93 77.19) = 100.000% kept HD2 HIS 122 - HN PHE 45 13.30 +/- 0.40 0.003% * 0.7313% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.61 +/- 0.65 0.000% * 0.7168% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 19.01 +/- 0.78 0.000% * 0.2107% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 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 3.92 +/- 0.41 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.03 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.0, residual support = 77.2: O HA PHE 45 - HN PHE 45 2.93 +/- 0.00 99.953% * 99.5686% (0.99 4.00 77.19) = 100.000% kept HA VAL 41 - HN PHE 45 12.36 +/- 0.13 0.018% * 0.2641% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.58 +/- 0.21 0.027% * 0.0679% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 17.10 +/- 0.50 0.003% * 0.0994% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 13.4: O HA ASP- 44 - HN PHE 45 2.30 +/- 0.02 99.845% * 96.6724% (1.00 4.04 13.43) = 100.000% kept HB THR 77 - HN PHE 45 8.09 +/- 0.31 0.055% * 0.4742% (0.99 0.02 9.33) = 0.000% HA ALA 57 - HN PHE 45 7.71 +/- 0.91 0.089% * 0.0838% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.22 +/- 0.43 0.005% * 0.2902% (0.61 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 14.00 +/- 0.34 0.002% * 0.4526% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.10 +/- 0.40 0.003% * 0.1967% (0.41 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 18.21 +/- 0.74 0.000% * 0.4742% (0.99 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.91 +/- 0.32 0.000% * 0.2517% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 19.16 +/- 1.44 0.000% * 0.2145% (0.45 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.54 +/- 1.75 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 28.80 +/- 3.04 0.000% * 0.4774% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 25.83 +/- 2.81 0.000% * 0.2329% (0.49 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 4.42, residual support = 12.5: QD PHE 45 - HN THR 46 4.63 +/- 0.11 99.821% * 94.4408% (0.22 4.42 12.49) = 99.998% kept HD2 HIS 122 - HN THR 46 17.21 +/- 0.40 0.038% * 1.8168% (0.95 0.02 0.02) = 0.001% HE22 GLN 90 - HN THR 46 15.23 +/- 1.61 0.100% * 0.2963% (0.15 0.02 0.02) = 0.000% HE22 GLN 17 - HN THR 46 18.68 +/- 0.99 0.025% * 1.1649% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.84 +/- 0.72 0.009% * 1.8535% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.46 +/- 0.95 0.006% * 0.4276% (0.22 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.26 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.73, residual support = 3.9: HA ASP- 76 - HN THR 46 2.67 +/- 0.33 99.999% * 98.8083% (0.53 2.73 3.90) = 100.000% kept HA LEU 67 - HN THR 46 19.37 +/- 0.67 0.001% * 1.1917% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.97, residual support = 12.5: O HA PHE 45 - HN THR 46 2.22 +/- 0.03 99.950% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.39 +/- 0.18 0.034% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 10.06 +/- 0.97 0.014% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.07 +/- 0.16 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.94 +/- 0.01 99.886% * 96.4272% (0.57 3.25 34.52) = 99.999% kept HA VAL 42 - HN THR 46 12.25 +/- 0.10 0.019% * 1.0460% (1.00 0.02 0.02) = 0.000% HA GLN 90 - HN THR 46 11.32 +/- 0.69 0.033% * 0.3576% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.77 +/- 0.48 0.043% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.26 +/- 0.47 0.012% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.08 +/- 0.59 0.006% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.65 +/- 0.96 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.63, residual support = 12.0: HN THR 77 - HN THR 46 3.24 +/- 0.19 100.000% *100.0000% (1.00 3.63 11.96) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.57, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 2.12, residual support = 11.3: HA CYS 50 - HN ALA 47 2.54 +/- 0.49 69.750% * 39.6867% (0.73 1.96 12.88) = 60.981% kept O HA ALA 47 - HN ALA 47 2.93 +/- 0.01 30.019% * 59.0029% (0.90 2.36 8.78) = 39.018% kept HA TRP 49 - HN ALA 47 6.60 +/- 0.28 0.206% * 0.2928% (0.53 0.02 15.63) = 0.001% HA VAL 108 - HN ALA 47 11.13 +/- 0.53 0.011% * 0.4456% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 11.12 +/- 0.72 0.012% * 0.3822% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 13.86 +/- 0.42 0.003% * 0.1898% (0.34 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 384 (4.44, 7.01, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 12.7: O HA THR 46 - HN ALA 47 2.39 +/- 0.01 99.932% * 96.2279% (0.57 3.07 12.69) = 100.000% kept HA GLN 90 - HN ALA 47 9.78 +/- 0.97 0.028% * 0.3775% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 10.73 +/- 0.48 0.013% * 0.5823% (0.53 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.71 +/- 0.65 0.025% * 0.2760% (0.25 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.77 +/- 0.11 0.001% * 1.1043% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.37 +/- 0.76 0.001% * 0.7160% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.72 +/- 1.01 0.000% * 0.7160% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.833, support = 4.4, residual support = 14.3: T HN TRP 49 - HN SER 48 2.68 +/- 0.09 85.221% * 93.7826% (0.84 10.00 4.43 14.51) = 98.877% kept HN CYS 50 - HN SER 48 3.60 +/- 0.04 14.763% * 6.1490% (0.61 1.00 1.81 0.02) = 1.123% kept HN VAL 83 - HN SER 48 12.27 +/- 1.51 0.015% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 18.68 +/- 1.53 0.001% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.07, residual support = 6.13: O HA ALA 47 - HN SER 48 2.41 +/- 0.03 98.188% * 96.7925% (0.90 2.07 6.13) = 99.988% kept HA CYS 50 - HN SER 48 5.31 +/- 0.15 0.881% * 0.7559% (0.73 0.02 0.02) = 0.007% HA TRP 49 - HN SER 48 5.25 +/- 0.07 0.923% * 0.5477% (0.53 0.02 14.51) = 0.005% HA1 GLY 109 - HN SER 48 13.42 +/- 0.91 0.004% * 0.7151% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 14.12 +/- 0.69 0.003% * 0.8336% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.81 +/- 0.65 0.002% * 0.3551% (0.34 0.02 0.02) = 0.000% Distance limit 3.05 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 = 4.64, residual support = 77.5: HD1 TRP 49 - HN TRP 49 2.27 +/- 0.33 99.985% * 98.1935% (0.92 4.64 77.53) = 100.000% kept QE PHE 95 - HN TRP 49 12.42 +/- 1.70 0.008% * 0.2968% (0.65 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.46 +/- 0.78 0.005% * 0.1144% (0.25 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 16.42 +/- 1.50 0.001% * 0.3674% (0.80 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.13 +/- 0.71 0.001% * 0.3152% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 18.38 +/- 1.39 0.001% * 0.0908% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 23.92 +/- 0.43 0.000% * 0.4497% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 30.56 +/- 1.35 0.000% * 0.1722% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.43, residual support = 14.5: T HN SER 48 - HN TRP 49 2.68 +/- 0.09 100.000% *100.0000% (0.84 10.00 4.43 14.51) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 1.66, residual support = 6.54: O HA CYS 50 - HN CYS 50 2.24 +/- 0.10 89.713% * 36.7036% (0.98 1.58 7.13) = 89.092% kept O HA TRP 49 - HN CYS 50 3.43 +/- 0.03 7.133% * 52.0734% (0.87 2.53 1.88) = 10.050% kept HA ALA 47 - HN CYS 50 3.93 +/- 0.10 3.148% * 10.0655% (0.57 0.75 12.88) = 0.857% HA1 GLY 109 - HN CYS 50 12.72 +/- 0.70 0.003% * 0.4575% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.64 +/- 0.48 0.002% * 0.2126% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 16.12 +/- 0.59 0.001% * 0.3257% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 28.07 +/- 0.34 0.000% * 0.1617% (0.34 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.863, support = 4.42, residual support = 70.4: O HA TRP 49 - HN TRP 49 2.92 +/- 0.02 81.035% * 50.3552% (0.87 4.63 77.53) = 89.853% kept HA CYS 50 - HN TRP 49 4.21 +/- 0.14 9.206% * 31.5079% (0.98 2.57 1.88) = 6.387% kept HA ALA 47 - HN TRP 49 4.17 +/- 0.10 9.742% * 17.5251% (0.57 2.47 15.63) = 3.760% kept HA1 GLY 109 - HN TRP 49 13.55 +/- 0.84 0.009% * 0.2418% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.77 +/- 0.59 0.005% * 0.1123% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.81 +/- 0.64 0.002% * 0.1721% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 29.22 +/- 0.36 0.000% * 0.0855% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.99, residual support = 77.5: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.990% * 96.9402% (0.92 1.99 77.53) = 100.000% kept QE PHE 95 - HE1 TRP 49 13.67 +/- 1.98 0.008% * 0.2345% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 18.43 +/- 1.35 0.001% * 1.0440% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.37 +/- 0.71 0.001% * 0.2626% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 26.28 +/- 1.14 0.000% * 0.6389% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 31.31 +/- 1.54 0.000% * 0.8798% (0.84 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 1.35, residual support = 1.29: O HA CYS 50 - HN GLY 51 2.97 +/- 0.23 86.825% * 69.0994% (0.98 1.39 1.36) = 94.730% kept HA TRP 49 - HN GLY 51 4.23 +/- 0.24 11.961% * 27.8473% (0.87 0.63 0.02) = 5.259% kept HA ALA 47 - HN GLY 51 6.22 +/- 0.49 1.179% * 0.5748% (0.57 0.02 0.02) = 0.011% HA1 GLY 109 - HN GLY 51 11.89 +/- 0.80 0.023% * 0.9797% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 13.56 +/- 0.58 0.010% * 0.4551% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 18.75 +/- 0.62 0.002% * 0.6973% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 29.05 +/- 0.48 0.000% * 0.3463% (0.34 0.02 0.02) = 0.000% Distance limit 3.82 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 = 3.14, residual support = 9.68: O HA1 GLY 51 - HN GLY 51 2.27 +/- 0.08 99.957% * 97.1516% (0.92 3.14 9.68) = 100.000% kept HA ALA 57 - HN GLY 51 10.07 +/- 0.25 0.014% * 0.6641% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 9.20 +/- 0.59 0.024% * 0.1863% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 14.03 +/- 1.05 0.002% * 0.5120% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 13.68 +/- 0.42 0.002% * 0.1492% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 16.96 +/- 2.33 0.001% * 0.1863% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.59 +/- 0.49 0.000% * 0.2068% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.11 +/- 0.44 0.000% * 0.2515% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 29.94 +/- 0.35 0.000% * 0.5596% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 36.02 +/- 3.16 0.000% * 0.1326% (0.20 0.02 0.02) = 0.000% Distance limit 4.01 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 = 5.24, residual support = 29.5: T HN ARG+ 54 - HN CYS 53 2.57 +/- 0.13 99.994% * 99.1159% (0.98 10.00 5.24 29.53) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.30 +/- 0.26 0.006% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.02 +/- 0.68 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 28.81 +/- 0.89 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.24, residual support = 29.5: T HN CYS 53 - HN ARG+ 54 2.57 +/- 0.13 99.991% * 99.6035% (0.85 10.00 5.24 29.53) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.30 +/- 0.26 0.006% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 15.86 +/- 0.70 0.002% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 22.87 +/- 0.82 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.61 +/- 0.50 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.04 +/- 0.67 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.25 +/- 0.92 0.000% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.54 +/- 0.58 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 397 (7.67, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.265, support = 0.0199, residual support = 0.0199: HN GLN 17 - HN ASP- 62 11.84 +/- 0.54 65.228% * 4.3392% (0.10 0.02 0.02) = 45.094% kept HD21 ASN 69 - HN ASP- 62 13.76 +/- 0.92 27.846% * 5.8573% (0.14 0.02 0.02) = 25.985% kept HN TRP 87 - HN ARG+ 54 19.59 +/- 0.94 3.416% * 29.7440% (0.69 0.02 0.02) = 16.187% kept HN GLN 17 - HN ARG+ 54 20.62 +/- 0.48 2.335% * 23.1904% (0.54 0.02 0.02) = 8.626% kept HD21 ASN 69 - HN ARG+ 54 24.96 +/- 0.77 0.747% * 31.3037% (0.72 0.02 0.02) = 3.727% kept HN TRP 87 - HN ASP- 62 27.47 +/- 0.77 0.429% * 5.5654% (0.13 0.02 0.02) = 0.380% Distance limit 3.74 A violated in 20 structures by 7.26 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.93, residual support = 15.4: HN PHE 55 - HN ILE 56 2.32 +/- 0.08 99.939% * 99.1144% (0.95 3.93 15.41) = 100.000% kept HN ASP- 62 - HN ILE 56 9.40 +/- 0.21 0.023% * 0.1647% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.64 +/- 0.13 0.038% * 0.0201% (0.04 0.02 5.23) = 0.000% HN ALA 88 - HN ILE 56 21.33 +/- 0.84 0.000% * 0.4628% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 22.73 +/- 0.57 0.000% * 0.2003% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 23.00 +/- 1.47 0.000% * 0.0219% (0.04 0.02 0.02) = 0.000% HN LEU 31 - HZ2 TRP 87 22.45 +/- 2.53 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 27.76 +/- 1.78 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 4.51, residual support = 25.2: HN ALA 57 - HN ILE 56 2.41 +/- 0.20 99.990% * 98.8684% (0.87 4.51 25.17) = 100.000% kept HE21 GLN 116 - HN ILE 56 12.78 +/- 0.70 0.005% * 0.4049% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.38 +/- 0.29 0.002% * 0.2079% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 17.75 +/- 1.40 0.001% * 0.4535% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 15.73 +/- 1.25 0.002% * 0.0197% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 23.83 +/- 1.36 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 29.53 +/- 3.20 0.000% * 0.0176% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 28.73 +/- 3.63 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.04, residual support = 116.2: O HA ILE 56 - HN ILE 56 2.93 +/- 0.01 99.108% * 85.3518% (0.15 5.04 116.23) = 99.980% kept HA PRO 58 - HN ILE 56 7.15 +/- 0.19 0.472% * 2.0779% (0.95 0.02 0.02) = 0.012% HA THR 46 - HN ILE 56 7.42 +/- 0.44 0.405% * 1.7589% (0.80 0.02 0.02) = 0.008% HA GLN 17 - HN ILE 56 16.91 +/- 0.77 0.003% * 1.5950% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.30 +/- 0.54 0.005% * 0.4347% (0.20 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.23 +/- 0.48 0.001% * 1.8347% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.88 +/- 0.66 0.001% * 2.1198% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 18.92 +/- 0.89 0.001% * 0.4890% (0.22 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 27.64 +/- 1.30 0.000% * 2.1198% (0.97 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.13 +/- 0.74 0.000% * 1.5950% (0.73 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 18.09 +/- 0.53 0.002% * 0.0763% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 26.31 +/- 3.51 0.000% * 0.0796% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 21.01 +/- 3.10 0.001% * 0.0189% (0.01 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 27.58 +/- 1.38 0.000% * 0.0902% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 22.87 +/- 2.04 0.000% * 0.0147% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 31.69 +/- 1.54 0.000% * 0.0920% (0.04 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 30.18 +/- 1.04 0.000% * 0.0692% (0.03 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 32.70 +/- 3.07 0.000% * 0.0692% (0.03 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 36.91 +/- 2.36 0.000% * 0.0920% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 33.01 +/- 3.45 0.000% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.51, residual support = 25.2: HN ILE 56 - HN ALA 57 2.41 +/- 0.20 99.927% * 98.3584% (0.98 4.51 25.17) = 100.000% kept HN LEU 63 - HN ALA 57 8.98 +/- 0.16 0.042% * 0.4110% (0.92 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 57 9.49 +/- 0.38 0.030% * 0.3993% (0.90 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 57 20.40 +/- 0.88 0.000% * 0.3993% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 22.28 +/- 1.12 0.000% * 0.1374% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 23.83 +/- 1.36 0.000% * 0.0780% (0.18 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 29.13 +/- 1.43 0.000% * 0.2167% (0.49 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.5, residual support = 20.6: T HN PHE 60 - HN PHE 59 3.05 +/- 0.12 99.494% * 97.7864% (0.47 10.00 4.50 20.62) = 99.999% kept T HN THR 118 - HN PHE 59 9.70 +/- 0.36 0.102% * 0.6051% (0.29 10.00 0.02 10.63) = 0.001% HN GLN 116 - HN PHE 59 7.77 +/- 0.54 0.402% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.87 +/- 1.06 0.001% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.326, support = 4.2, residual support = 49.8: O HA PHE 59 - HN PHE 59 2.71 +/- 0.02 70.709% * 61.4761% (0.24 4.97 56.40) = 80.722% kept HA ILE 56 - HN PHE 59 3.16 +/- 0.14 29.267% * 35.4711% (0.69 0.99 22.04) = 19.278% kept HA ASP- 113 - HN PHE 59 10.86 +/- 0.48 0.018% * 0.7186% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.91 +/- 1.00 0.005% * 0.6416% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 18.73 +/- 0.53 0.001% * 0.7942% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.09 +/- 0.29 0.001% * 0.1586% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.15 +/- 0.87 0.000% * 0.7397% (0.71 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.21, residual support = 23.2: O HA ALA 57 - HN ALA 57 2.87 +/- 0.03 99.847% * 96.4522% (0.76 4.21 23.21) = 99.999% kept HA1 GLY 51 - HN ALA 57 9.58 +/- 0.24 0.073% * 0.5871% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 9.89 +/- 0.72 0.067% * 0.3151% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 13.50 +/- 0.77 0.010% * 0.3633% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 18.32 +/- 1.12 0.002% * 0.5937% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 20.10 +/- 0.57 0.001% * 0.4349% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 23.63 +/- 0.67 0.000% * 0.5990% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 23.45 +/- 1.44 0.000% * 0.3633% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 31.18 +/- 2.42 0.000% * 0.2915% (0.49 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.97, support = 4.38, residual support = 25.2: O HA ILE 56 - HN ALA 57 3.19 +/- 0.12 93.042% * 68.0220% (0.99 4.33 25.17) = 96.766% kept HA PRO 58 - HN ALA 57 4.92 +/- 0.14 6.925% * 30.5383% (0.34 5.65 25.34) = 3.234% kept HA ASP- 113 - HN ALA 57 12.64 +/- 0.38 0.025% * 0.1793% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.88 +/- 0.99 0.003% * 0.3161% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 21.35 +/- 0.58 0.001% * 0.2841% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 20.60 +/- 0.41 0.001% * 0.1542% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 20.21 +/- 0.62 0.002% * 0.0978% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 26.04 +/- 0.79 0.000% * 0.3105% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 25.87 +/- 1.34 0.000% * 0.0978% (0.31 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.45, residual support = 41.5: T HN PHE 60 - HN ALA 61 2.71 +/- 0.12 99.965% * 97.7864% (0.61 10.00 5.45 41.46) = 100.000% kept T HN THR 118 - HN ALA 61 12.19 +/- 0.52 0.012% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.88 +/- 1.15 0.003% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.34 +/- 0.44 0.019% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 4.18, residual support = 27.1: QD PHE 60 - HN ALA 61 4.25 +/- 0.69 46.341% * 49.1576% (0.57 4.77 41.46) = 64.522% kept HN PHE 59 - HN ALA 61 4.24 +/- 0.19 49.056% * 24.0196% (0.41 3.21 1.06) = 33.374% kept QE PHE 59 - HN ALA 61 6.95 +/- 0.68 2.792% * 26.3747% (0.80 1.81 1.06) = 2.085% kept HN LYS+ 66 - HN ALA 61 7.45 +/- 0.23 1.809% * 0.3572% (0.98 0.02 0.02) = 0.018% HN LYS+ 81 - HN ALA 61 21.73 +/- 1.02 0.003% * 0.0909% (0.25 0.02 0.02) = 0.000% Distance limit 3.95 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 = 1.18, residual support = 1.18: HA PRO 58 - HN ALA 61 3.49 +/- 0.13 96.741% * 90.9818% (0.97 1.18 1.18) = 99.975% kept HA ILE 56 - HN ALA 61 6.36 +/- 0.18 2.736% * 0.6559% (0.41 0.02 0.02) = 0.020% HA GLN 17 - HN ALA 61 9.62 +/- 0.79 0.255% * 0.5988% (0.38 0.02 0.02) = 0.002% HA THR 46 - HN ALA 61 9.90 +/- 0.47 0.202% * 0.7153% (0.45 0.02 0.02) = 0.002% HA GLU- 15 - HN ALA 61 14.80 +/- 0.69 0.018% * 1.5092% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 13.98 +/- 0.99 0.027% * 0.8394% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.20 +/- 0.42 0.010% * 1.5954% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 20.58 +/- 1.29 0.002% * 1.5092% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.31 +/- 0.70 0.007% * 0.3978% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.77 +/- 0.94 0.002% * 0.5988% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 23.03 +/- 0.98 0.001% * 0.5988% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.749, residual support = 0.748: HA ALA 57 - HN ALA 61 4.04 +/- 0.19 98.701% * 67.0646% (0.41 0.75 0.75) = 99.927% kept HA ASP- 44 - HN ALA 61 8.56 +/- 0.72 1.171% * 3.7779% (0.87 0.02 0.02) = 0.067% HA1 GLY 51 - HN ALA 61 14.83 +/- 0.26 0.041% * 3.1626% (0.73 0.02 0.02) = 0.002% HB THR 77 - HN ALA 61 16.00 +/- 0.61 0.026% * 4.0204% (0.92 0.02 0.02) = 0.002% HA ILE 103 - HN ALA 61 17.61 +/- 0.66 0.015% * 4.2690% (0.98 0.02 0.02) = 0.001% HA THR 39 - HN ALA 61 18.69 +/- 0.74 0.011% * 3.6378% (0.84 0.02 0.02) = 0.001% HA GLU- 79 - HN ALA 61 19.21 +/- 0.84 0.009% * 3.9059% (0.90 0.02 0.02) = 0.001% HA GLU- 14 - HN ALA 61 17.59 +/- 1.39 0.018% * 0.6720% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 26.00 +/- 2.15 0.002% * 3.6378% (0.84 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 26.36 +/- 0.88 0.001% * 4.0204% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 23.00 +/- 1.66 0.003% * 0.9696% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 27.80 +/- 0.79 0.001% * 0.8619% (0.20 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. 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 2.40 +/- 0.12 99.991% * 99.7221% (0.98 10.00 5.86 42.50) = 100.000% kept HN ARG+ 54 - HN LEU 63 13.67 +/- 0.20 0.003% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.47 +/- 0.20 0.005% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.58 +/- 0.47 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 19.47 +/- 0.90 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.94, residual support = 55.0: T HN ALA 64 - HN LEU 63 2.72 +/- 0.13 100.000% *100.0000% (0.97 10.00 6.94 55.03) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.61, residual support = 27.8: T HN LYS+ 65 - HN ALA 64 2.51 +/- 0.10 100.000% *100.0000% (0.97 10.00 4.61 27.84) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.94, residual support = 55.0: HN LEU 63 - HN ALA 64 2.72 +/- 0.13 99.982% * 99.0219% (0.99 6.94 55.03) = 100.000% kept HN ILE 56 - HN ALA 64 12.10 +/- 0.35 0.013% * 0.2722% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 15.05 +/- 0.46 0.004% * 0.1745% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.41 +/- 0.69 0.001% * 0.1745% (0.61 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 24.69 +/- 0.79 0.000% * 0.1745% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.65 +/- 1.06 0.000% * 0.0641% (0.22 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 27.31 +/- 1.90 0.000% * 0.1183% (0.41 0.02 0.02) = 0.000% Distance limit 3.63 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 = 4.61, residual support = 27.8: T HN ALA 64 - HN LYS+ 65 2.51 +/- 0.10 100.000% *100.0000% (0.67 10.00 4.61 27.84) = 100.000% kept Distance limit 3.34 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 = 6.18, residual support = 29.6: HN LYS+ 66 - HN LYS+ 65 2.57 +/- 0.16 99.570% * 99.3354% (0.68 6.18 29.57) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.86 +/- 0.23 0.299% * 0.1856% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.81 +/- 0.49 0.068% * 0.2625% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.89 +/- 0.18 0.063% * 0.1348% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 25.41 +/- 0.79 0.000% * 0.0817% (0.17 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 0.999, residual support = 3.77: HA ASP- 62 - HN LYS+ 65 3.30 +/- 0.25 99.988% * 96.2241% (0.67 1.00 3.77) = 100.000% kept HA SER 117 - HN LYS+ 65 15.63 +/- 0.54 0.010% * 1.4489% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.47 +/- 0.51 0.002% * 1.9776% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 29.34 +/- 0.63 0.000% * 0.3494% (0.12 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.18, residual support = 29.6: T HN LYS+ 65 - HN LYS+ 66 2.57 +/- 0.16 100.000% *100.0000% (0.97 10.00 6.18 29.57) = 100.000% kept Distance limit 3.12 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 = 5.09, residual support = 112.7: O HA LYS+ 66 - HN LYS+ 66 2.90 +/- 0.05 99.999% * 99.7604% (0.97 5.09 112.67) = 100.000% kept HA GLU- 36 - HN LYS+ 66 22.12 +/- 0.95 0.001% * 0.1384% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 27.88 +/- 0.92 0.000% * 0.1012% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.076, support = 0.0199, residual support = 39.2: HD22 ASN 28 - HE3 TRP 27 5.30 +/- 0.51 99.967% * 11.1670% (0.08 0.02 39.27) = 99.738% kept HD22 ASN 28 - HN LEU 67 20.48 +/- 0.75 0.033% * 88.8330% (0.61 0.02 0.02) = 0.262% Distance limit 4.32 A violated in 15 structures by 0.98 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.11, residual support = 60.7: O HA LEU 67 - HN LEU 67 2.93 +/- 0.01 99.940% * 99.8768% (1.00 6.11 60.72) = 100.000% kept HA ASP- 76 - HE3 TRP 27 10.81 +/- 1.38 0.056% * 0.0092% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.75 +/- 1.14 0.003% * 0.0411% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.66 +/- 0.38 0.001% * 0.0730% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.49, residual support = 10.7: O HA LYS+ 66 - HN LEU 67 3.35 +/- 0.29 99.966% * 99.6383% (0.97 4.49 10.70) = 100.000% kept HA GLU- 36 - HN LEU 67 20.01 +/- 0.92 0.003% * 0.1570% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.44 +/- 1.36 0.014% * 0.0197% (0.04 0.02 0.02) = 0.000% HA LYS+ 81 - HE3 TRP 27 16.13 +/- 2.78 0.015% * 0.0144% (0.03 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.37 +/- 0.95 0.003% * 0.0558% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 28.14 +/- 0.93 0.000% * 0.1147% (0.25 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 26.3: T HN VAL 70 - HN ASN 69 2.67 +/- 0.46 99.994% * 99.9644% (0.87 10.00 5.26 26.27) = 100.000% kept HN LYS+ 33 - HN ASN 69 14.80 +/- 0.98 0.006% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.02 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.44, residual support = 59.8: O HA ASN 69 - HN ASN 69 2.88 +/- 0.04 99.991% * 99.3527% (0.76 5.44 59.82) = 100.000% kept HA VAL 43 - HN ASN 69 13.77 +/- 0.56 0.009% * 0.2327% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 21.93 +/- 0.43 0.001% * 0.4146% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 59.8: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.25 59.82) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 15.15 +/- 1.57 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.04 +/- 0.78 0.000% * 0.0241% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 59.8: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.998% * 98.5196% (0.52 3.25 59.82) = 100.000% kept HN GLN 17 - HD22 ASN 69 10.49 +/- 0.69 0.002% * 0.6558% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 34.91 +/- 1.78 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 36.30 +/- 2.41 0.000% * 0.2029% (0.17 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.5, residual support = 35.8: QE PHE 72 - HN VAL 70 3.40 +/- 0.78 99.988% * 97.1675% (0.45 1.50 35.78) = 100.000% kept HD22 ASN 28 - HN VAL 70 17.13 +/- 0.92 0.012% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.03 A, kept. Peak 429 (8.83, 7.98, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 26.3: T HN ASN 69 - HN VAL 70 2.67 +/- 0.46 99.987% * 99.9392% (0.87 10.00 5.26 26.27) = 100.000% kept HN GLY 101 - HN VAL 70 13.07 +/- 0.84 0.010% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 17.08 +/- 0.76 0.003% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 430 (4.73, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.06, residual support = 1.06: HA PRO 68 - HN VAL 70 3.85 +/- 0.43 100.000% *100.0000% (0.99 1.06 1.06) = 100.000% kept Distance limit 4.15 A violated in 1 structures by 0.09 A, kept. Peak 431 (4.00, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 81.8: O HA VAL 70 - HN VAL 70 2.93 +/- 0.01 99.591% * 96.2765% (0.84 3.89 81.77) = 99.998% kept HA VAL 18 - HN VAL 70 7.91 +/- 0.70 0.298% * 0.5713% (0.97 0.02 0.02) = 0.002% HA LYS+ 33 - HN VAL 70 12.47 +/- 1.03 0.019% * 0.5906% (1.00 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 70 9.86 +/- 0.92 0.080% * 0.1171% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 16.86 +/- 0.81 0.003% * 0.5802% (0.98 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 17.28 +/- 0.73 0.002% * 0.4944% (0.84 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 70 14.89 +/- 0.79 0.006% * 0.1827% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN VAL 70 24.27 +/- 0.69 0.000% * 0.3351% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 28.60 +/- 2.06 0.000% * 0.5464% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 70 24.23 +/- 0.51 0.000% * 0.1037% (0.18 0.02 0.02) = 0.000% HA ALA 88 - HN VAL 70 32.99 +/- 0.71 0.000% * 0.2019% (0.34 0.02 0.02) = 0.000% Distance limit 3.76 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 = 5.61, residual support = 125.7: O HA LEU 71 - HN LEU 71 2.91 +/- 0.01 99.775% * 99.7873% (1.00 5.61 125.72) = 100.000% kept HA VAL 43 - HN LEU 71 8.19 +/- 0.35 0.210% * 0.0792% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 12.74 +/- 0.26 0.014% * 0.1335% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 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 = 4.99, residual support = 31.4: O HA VAL 70 - HN LEU 71 2.33 +/- 0.03 99.786% * 98.1056% (1.00 4.99 31.39) = 100.000% kept HA VAL 18 - HN LEU 71 7.99 +/- 0.47 0.066% * 0.2699% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 71 8.77 +/- 0.61 0.038% * 0.1913% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 8.09 +/- 1.22 0.091% * 0.0778% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 10.06 +/- 0.58 0.016% * 0.3408% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.60 +/- 0.45 0.003% * 0.2853% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 17.47 +/- 0.58 0.001% * 0.3929% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 25.31 +/- 2.63 0.000% * 0.2383% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 22.87 +/- 0.57 0.000% * 0.0980% (0.25 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 3.94: HA VAL 41 - HN LEU 71 3.49 +/- 0.32 99.859% * 98.6149% (1.00 2.00 3.94) = 99.999% kept HA HIS 122 - HN LEU 71 10.91 +/- 0.47 0.119% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 14.41 +/- 0.29 0.022% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.2, residual support = 4.34: HN VAL 42 - HN LEU 71 3.77 +/- 0.33 96.336% * 98.3901% (0.61 3.20 4.34) = 99.972% kept HN LEU 73 - HN LEU 71 7.06 +/- 0.18 2.486% * 0.6154% (0.61 0.02 0.02) = 0.016% HN ILE 19 - HN LEU 71 8.08 +/- 0.35 1.178% * 0.9945% (0.98 0.02 0.02) = 0.012% Distance limit 4.40 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 = 5.48, residual support = 81.3: QD PHE 72 - HN PHE 72 2.66 +/- 0.31 99.938% * 98.8938% (0.45 5.48 81.33) = 100.000% kept QE PHE 45 - HN PHE 72 10.49 +/- 0.37 0.033% * 0.5212% (0.65 0.02 0.02) = 0.000% HD22 ASN 69 - HN PHE 72 10.75 +/- 0.43 0.029% * 0.5850% (0.73 0.02 0.02) = 0.000% Distance limit 3.66 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 = 4.79, residual support = 81.3: O HA PHE 72 - HN PHE 72 2.94 +/- 0.00 100.000% *100.0000% (0.53 4.79 81.33) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 19.1: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 99.823% * 99.7765% (1.00 5.34 19.13) = 100.000% kept HA VAL 43 - HN PHE 72 6.54 +/- 0.32 0.147% * 0.0832% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 8.51 +/- 0.27 0.029% * 0.1403% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.472, support = 0.02, residual support = 0.02: HA THR 23 - HN PHE 72 14.87 +/- 0.89 16.829% * 29.8815% (0.73 0.02 0.02) = 41.073% kept HA PHE 45 - HN PHE 72 11.72 +/- 0.27 66.114% * 7.2068% (0.18 0.02 0.02) = 38.915% kept HB THR 23 - HN PHE 72 15.76 +/- 0.53 11.293% * 9.1616% (0.22 0.02 0.02) = 8.450% kept HA ASP- 78 - HN PHE 72 20.43 +/- 0.22 2.363% * 39.7133% (0.97 0.02 0.02) = 7.664% kept HA LEU 80 - HN PHE 72 19.51 +/- 1.39 3.401% * 14.0368% (0.34 0.02 0.02) = 3.898% kept Distance limit 4.28 A violated in 20 structures by 6.65 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 0.9, residual support = 1.2: QE PHE 60 - HN LEU 73 3.91 +/- 0.85 99.075% * 89.0643% (0.49 0.90 1.20) = 99.975% kept HD21 ASN 28 - HN LEU 73 11.11 +/- 0.59 0.308% * 3.9832% (0.98 0.02 3.21) = 0.014% HN LEU 63 - HN LEU 73 10.16 +/- 0.36 0.535% * 1.6706% (0.41 0.02 0.02) = 0.010% HN ILE 56 - HN LEU 73 14.16 +/- 0.33 0.073% * 1.2542% (0.31 0.02 0.02) = 0.001% HZ2 TRP 87 - HN LEU 73 21.43 +/- 1.88 0.008% * 4.0277% (0.99 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.13 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.46, residual support = 162.8: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.46 162.82) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.53, residual support = 27.6: O HA PHE 72 - HN LEU 73 2.25 +/- 0.05 100.000% *100.0000% (0.53 4.53 27.58) = 100.000% kept Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 4.02, residual support = 9.75: HA VAL 43 - HN LEU 73 2.47 +/- 0.32 99.169% * 98.6506% (0.53 4.02 9.75) = 99.995% kept HA LEU 71 - HN LEU 73 6.08 +/- 0.17 0.565% * 0.7792% (0.84 0.02 0.02) = 0.005% HA ALA 20 - HN LEU 73 7.06 +/- 0.30 0.241% * 0.1262% (0.14 0.02 0.02) = 0.000% HA HIS 22 - HN LEU 73 11.06 +/- 0.32 0.016% * 0.1846% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 12.07 +/- 0.29 0.009% * 0.2594% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 3.87, residual support = 10.3: T HN CYS 21 - HN LYS+ 74 2.27 +/- 0.18 99.998% * 95.8247% (0.12 10.00 3.87 10.34) = 100.000% kept T HN ILE 119 - HN LYS+ 74 18.32 +/- 0.53 0.000% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.15 +/- 0.88 0.001% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 19.75 +/- 0.83 0.000% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 16.61 +/- 1.02 0.001% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.57, support = 3.54, residual support = 17.2: T HN ILE 19 - HN LYS+ 74 4.59 +/- 0.19 45.131% * 72.8421% (0.54 10.00 2.31 6.23) = 69.317% kept HN LEU 73 - HN LYS+ 74 4.46 +/- 0.04 53.785% * 27.0536% (0.64 1.00 6.33 41.97) = 30.681% kept HN VAL 42 - HN LYS+ 74 8.61 +/- 0.32 1.068% * 0.0855% (0.64 1.00 0.02 0.02) = 0.002% HN LYS+ 106 - HN LYS+ 74 17.18 +/- 0.30 0.017% * 0.0189% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 5.69, residual support = 42.0: O HA LEU 73 - HN LYS+ 74 2.35 +/- 0.12 100.000% *100.0000% (0.68 5.69 41.97) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 6.13, residual support = 178.3: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.01 99.936% * 98.1659% (0.20 6.13 178.31) = 100.000% kept HA VAL 41 - HN LYS+ 74 10.23 +/- 0.35 0.057% * 0.2281% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.23 +/- 0.37 0.005% * 0.9997% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.89 +/- 0.51 0.001% * 0.6064% (0.37 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.73, residual support = 8.18: HA ALA 20 - HN LYS+ 74 3.08 +/- 0.32 99.811% * 99.7082% (0.68 3.73 8.18) = 99.999% kept HA LEU 71 - HN LYS+ 74 8.97 +/- 0.19 0.189% * 0.2918% (0.37 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 6.05, residual support = 27.8: O HA LYS+ 74 - HN VAL 75 2.19 +/- 0.02 99.994% * 99.3389% (0.61 6.05 27.77) = 100.000% kept HA MET 92 - HN VAL 75 11.20 +/- 0.30 0.006% * 0.5405% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 19.39 +/- 0.59 0.000% * 0.1206% (0.22 0.02 0.02) = 0.000% Distance limit 2.96 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 = 3.74, residual support = 36.3: O HA ASP- 76 - HN ASP- 76 2.82 +/- 0.06 99.999% * 97.6571% (0.22 3.74 36.26) = 100.000% kept HA LEU 67 - HN ASP- 76 21.48 +/- 0.70 0.001% * 2.3429% (1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.24 +/- 0.01 99.898% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.23 +/- 0.42 0.096% * 0.1746% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 12.94 +/- 0.63 0.003% * 0.6062% (0.69 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 13.61 +/- 0.44 0.002% * 0.7067% (0.80 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 18.75 +/- 0.45 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.52, residual support = 28.6: T HN ASP- 78 - HN THR 77 2.79 +/- 0.05 98.908% * 99.9203% (0.98 10.00 5.52 28.61) = 99.999% kept HN VAL 75 - HN THR 77 5.93 +/- 0.19 1.090% * 0.0618% (0.61 1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HN THR 77 16.44 +/- 0.48 0.002% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.52, residual support = 28.6: T HN THR 77 - HN ASP- 78 2.79 +/- 0.05 100.000% *100.0000% (1.00 10.00 5.52 28.61) = 100.000% kept Distance limit 3.60 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 = 3.82, residual support = 16.0: T HN GLU- 79 - HN ASP- 78 2.32 +/- 0.05 99.976% * 99.9158% (0.99 10.00 3.82 16.03) = 100.000% kept HN THR 94 - HN ASP- 78 9.40 +/- 0.49 0.024% * 0.0842% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 3.82, residual support = 16.0: T HN ASP- 78 - HN GLU- 79 2.32 +/- 0.05 99.932% * 99.9001% (0.56 10.00 3.82 16.03) = 100.000% kept HN VAL 75 - HN GLU- 79 7.89 +/- 0.40 0.068% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 4.33, residual support = 54.3: O HA GLU- 79 - HN GLU- 79 2.62 +/- 0.20 99.009% * 97.4112% (0.60 4.33 54.30) = 99.997% kept HB THR 77 - HN GLU- 79 5.78 +/- 0.17 0.957% * 0.2756% (0.37 0.02 0.02) = 0.003% HA ASP- 44 - HN GLU- 79 11.83 +/- 0.32 0.013% * 0.2391% (0.32 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 79 11.99 +/- 0.34 0.011% * 0.2756% (0.37 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 13.73 +/- 0.78 0.005% * 0.4455% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 14.55 +/- 0.59 0.004% * 0.3473% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 21.97 +/- 0.89 0.000% * 0.3300% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.89 +/- 0.62 0.000% * 0.4545% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 31.61 +/- 3.93 0.000% * 0.2212% (0.30 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.85, residual support = 16.0: O HA ASP- 78 - HN GLU- 79 3.59 +/- 0.04 98.765% * 93.8213% (0.08 3.85 16.03) = 99.953% kept HA PHE 45 - HN GLU- 79 7.48 +/- 0.33 1.231% * 3.5705% (0.60 0.02 0.02) = 0.047% HA VAL 41 - HN GLU- 79 19.20 +/- 0.73 0.004% * 1.8953% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.84 +/- 0.64 0.001% * 0.7129% (0.12 0.02 0.02) = 0.000% Distance limit 4.52 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 = 11.7: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 11.67) = 100.000% kept HA LEU 67 - HN THR 77 22.53 +/- 0.71 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 2.45: HA ALA 47 - HN THR 77 2.99 +/- 0.18 99.099% * 88.9863% (0.57 1.22 2.45) = 99.976% kept HA CYS 50 - HN THR 77 6.93 +/- 0.33 0.699% * 2.5170% (0.98 0.02 0.02) = 0.020% HA TRP 49 - HN THR 77 9.52 +/- 0.24 0.098% * 2.2274% (0.87 0.02 0.02) = 0.002% HA1 GLY 109 - HN THR 77 11.90 +/- 0.57 0.028% * 2.4782% (0.97 0.02 0.02) = 0.001% HA CYS 21 - HN THR 77 11.34 +/- 0.35 0.036% * 1.7639% (0.69 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 11.20 +/- 0.42 0.039% * 1.1513% (0.45 0.02 0.02) = 0.001% HA LYS+ 102 - HN THR 77 23.02 +/- 0.42 0.001% * 0.8759% (0.34 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.249, support = 1.22, residual support = 11.9: HA THR 46 - HN THR 77 4.45 +/- 0.11 97.041% * 80.8939% (0.25 1.22 11.96) = 99.864% kept HA GLN 90 - HN THR 77 8.36 +/- 0.75 2.498% * 3.6403% (0.69 0.02 0.02) = 0.116% HA ALA 110 - HN THR 77 11.85 +/- 0.50 0.288% * 3.0004% (0.57 0.02 0.02) = 0.011% HA PHE 55 - HN THR 77 14.76 +/- 0.55 0.075% * 4.5970% (0.87 0.02 0.02) = 0.004% HA VAL 42 - HN THR 77 14.71 +/- 0.24 0.075% * 4.5970% (0.87 0.02 0.02) = 0.004% HA GLN 17 - HN THR 77 18.17 +/- 0.54 0.021% * 1.6357% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN THR 77 27.08 +/- 0.83 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.27 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 +/- 0.01 97.135% * 95.9520% (0.76 4.01 37.63) = 99.993% kept HA GLU- 79 - HN THR 77 6.71 +/- 0.54 2.308% * 0.1739% (0.28 0.02 0.02) = 0.004% HA ASP- 44 - HN THR 77 8.71 +/- 0.16 0.402% * 0.5224% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 13.49 +/- 0.44 0.030% * 0.4780% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 10.94 +/- 0.43 0.105% * 0.0965% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - HN THR 77 15.59 +/- 0.38 0.012% * 0.5008% (0.80 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 19.71 +/- 0.32 0.003% * 0.4046% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 23.43 +/- 1.70 0.001% * 0.4542% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.64 +/- 0.22 0.001% * 0.2133% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 28.32 +/- 3.26 0.001% * 0.5224% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 31.37 +/- 3.44 0.000% * 0.5425% (0.87 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 24.30 +/- 0.32 0.001% * 0.1392% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 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 = 40.6: T HN LEU 80 - HN LYS+ 81 3.81 +/- 0.57 92.510% * 98.5772% (0.65 10.00 4.77 40.65) = 99.994% kept HN SER 85 - HN LYS+ 81 6.05 +/- 0.29 7.460% * 0.0683% (0.45 1.00 0.02 0.02) = 0.006% T HN ALA 34 - HN LYS+ 81 23.13 +/- 2.31 0.002% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 16.01 +/- 1.59 0.023% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 21.01 +/- 2.78 0.005% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.22 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.79, residual support = 19.8: T HN SER 82 - HN LYS+ 81 2.56 +/- 0.15 99.978% * 99.8569% (1.00 10.00 4.79 19.82) = 100.000% kept HN GLN 90 - HN LYS+ 81 10.67 +/- 0.63 0.021% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 26.30 +/- 0.83 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 24.93 +/- 2.69 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 28.00 +/- 1.17 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.693, support = 5.74, residual support = 39.7: O HA LEU 80 - HN LYS+ 81 2.42 +/- 0.30 92.610% * 77.1294% (0.69 5.84 40.65) = 97.787% kept HA ASP- 78 - HN LYS+ 81 5.51 +/- 1.11 7.286% * 22.1848% (0.95 1.22 0.02) = 2.213% kept HA THR 23 - HN LYS+ 81 8.84 +/- 2.40 0.076% * 0.3767% (0.98 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 81 10.27 +/- 1.93 0.028% * 0.2022% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 24.95 +/- 1.98 0.000% * 0.1069% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.46, residual support = 108.3: O HA LYS+ 81 - HN LYS+ 81 2.81 +/- 0.05 99.995% * 98.9290% (0.99 5.46 108.28) = 100.000% kept HA ARG+ 54 - HN LYS+ 81 19.55 +/- 1.89 0.001% * 0.2656% (0.73 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 81 16.83 +/- 3.11 0.003% * 0.0814% (0.22 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 28.95 +/- 2.63 0.000% * 0.3460% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 23.69 +/- 1.22 0.000% * 0.0724% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 35.47 +/- 1.69 0.000% * 0.3055% (0.84 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.19, residual support = 34.9: O HA SER 82 - HN SER 82 2.74 +/- 0.04 99.984% * 94.1272% (0.25 4.19 34.86) = 100.000% kept HA GLU- 25 - HN SER 82 13.58 +/- 3.46 0.012% * 1.4440% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 18.38 +/- 1.10 0.001% * 1.7676% (0.98 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 16.45 +/- 2.58 0.003% * 0.6768% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 20.76 +/- 0.83 0.001% * 1.7403% (0.97 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 27.06 +/- 1.65 0.000% * 0.2441% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.202, support = 0.02, residual support = 0.02: HB THR 23 - HN SER 82 11.36 +/- 2.04 99.078% * 32.4951% (0.20 0.02 0.02) = 98.104% kept HA ASP- 105 - HN SER 82 25.15 +/- 2.71 0.922% * 67.5049% (0.41 0.02 0.02) = 1.896% kept Distance limit 4.16 A violated in 20 structures by 7.17 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 = 21.0: T HN VAL 83 - HN SER 82 2.85 +/- 0.10 99.993% * 99.9274% (1.00 10.00 5.62 20.97) = 100.000% kept HN CYS 50 - HN SER 82 15.06 +/- 2.07 0.007% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.79, residual support = 19.8: HN LYS+ 81 - HN SER 82 2.56 +/- 0.15 99.995% * 99.3737% (1.00 4.79 19.82) = 100.000% kept HE3 TRP 27 - HN SER 82 15.62 +/- 3.53 0.004% * 0.0925% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 18.26 +/- 0.94 0.001% * 0.3328% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 21.95 +/- 1.38 0.000% * 0.0728% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 28.93 +/- 0.75 0.000% * 0.1283% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.59, residual support = 42.0: T HN ALA 84 - HN VAL 83 2.62 +/- 0.02 99.998% * 99.6823% (0.75 10.00 7.59 42.03) = 100.000% kept HN LYS+ 111 - HN VAL 83 19.69 +/- 1.92 0.001% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.20 +/- 0.87 0.001% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN VAL 83 23.89 +/- 4.22 0.000% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 24.97 +/- 1.32 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 21.0: T HN SER 82 - HN VAL 83 2.85 +/- 0.10 99.947% * 99.8569% (0.75 10.00 5.62 20.97) = 100.000% kept HN GLN 90 - HN VAL 83 10.18 +/- 0.41 0.052% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 22.85 +/- 4.03 0.001% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 27.56 +/- 1.41 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 27.06 +/- 2.04 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 20.7: T HN SER 85 - HN ALA 84 2.63 +/- 0.08 99.992% * 99.8725% (0.99 10.00 3.77 20.75) = 100.000% kept HN THR 94 - HN ALA 84 13.16 +/- 1.39 0.008% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 22.82 +/- 2.72 0.000% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 24.78 +/- 2.45 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 7.59, residual support = 42.0: T HN VAL 83 - HN ALA 84 2.62 +/- 0.02 99.990% * 99.9274% (1.00 10.00 7.59 42.03) = 100.000% kept HN CYS 50 - HN ALA 84 13.68 +/- 1.79 0.010% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 2.26, residual support = 5.01: HA LYS+ 81 - HN ALA 84 3.13 +/- 0.15 99.993% * 95.6981% (0.80 2.26 5.01) = 100.000% kept HA ARG+ 54 - HN ALA 84 19.87 +/- 1.15 0.002% * 1.0204% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 84 18.41 +/- 2.96 0.003% * 0.5147% (0.49 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 22.53 +/- 1.51 0.001% * 0.4740% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 26.53 +/- 2.37 0.000% * 0.3263% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 30.50 +/- 2.75 0.000% * 0.7263% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 25.62 +/- 3.06 0.000% * 0.1852% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 35.04 +/- 2.06 0.000% * 1.0550% (1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 0.0196, residual support = 0.0196: HA GLU- 25 - HN VAL 83 13.70 +/- 3.00 60.878% * 13.1508% (0.34 0.02 0.02) = 47.851% kept HA CYS 53 - HN VAL 83 17.60 +/- 0.91 15.304% * 27.0775% (0.70 0.02 0.02) = 24.768% kept HA THR 26 - HN VAL 83 16.82 +/- 2.19 15.507% * 21.2999% (0.55 0.02 0.02) = 19.742% kept HA ILE 19 - HN VAL 83 20.94 +/- 1.06 4.796% * 20.1488% (0.52 0.02 0.02) = 5.776% kept HA GLU- 114 - HN VAL 83 25.17 +/- 2.32 1.480% * 11.0089% (0.28 0.02 0.02) = 0.974% HA1 GLY 101 - HN VAL 83 24.18 +/- 3.90 2.035% * 7.3142% (0.19 0.02 0.02) = 0.890% Distance limit 4.17 A violated in 20 structures by 8.23 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 2.6, residual support = 5.2: T HN SER 85 - HN VAL 83 4.43 +/- 0.07 78.372% * 99.5391% (0.58 10.00 2.60 5.20) = 99.988% kept HN LEU 80 - HN VAL 83 5.59 +/- 0.48 21.587% * 0.0444% (0.26 1.00 0.02 0.02) = 0.012% T HN CYS 53 - HN VAL 83 17.02 +/- 0.87 0.026% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN VAL 83 21.02 +/- 3.47 0.010% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 23.22 +/- 3.22 0.005% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.19 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.28, residual support = 7.23: HN SER 82 - HN ALA 84 3.77 +/- 0.08 98.702% * 99.2385% (0.87 4.28 7.23) = 99.995% kept HN GLN 90 - HN ALA 84 7.82 +/- 0.36 1.295% * 0.3676% (0.69 0.02 0.02) = 0.005% HN ILE 103 - HN ALA 84 23.93 +/- 3.08 0.002% * 0.2605% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 28.39 +/- 0.92 0.001% * 0.1334% (0.25 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.4: HN ASP- 86 - HN SER 85 2.64 +/- 0.10 99.999% * 97.4559% (0.80 3.33 13.42) = 100.000% kept HN GLN 30 - HN SER 85 22.52 +/- 2.39 0.000% * 0.6336% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 21.28 +/- 2.64 0.000% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 28.04 +/- 2.45 0.000% * 0.4725% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 28.53 +/- 2.16 0.000% * 0.5304% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 33.92 +/- 2.47 0.000% * 0.6336% (0.87 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 20.7: HN ALA 84 - HN SER 85 2.63 +/- 0.08 99.932% * 97.8184% (0.90 3.77 20.75) = 100.000% kept HZ2 TRP 87 - HN SER 85 9.10 +/- 0.43 0.065% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 17.70 +/- 3.57 0.002% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 20.50 +/- 1.25 0.000% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.92 +/- 1.13 0.000% * 0.5671% (0.98 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 27.22 +/- 0.74 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 27.95 +/- 3.72 0.000% * 0.2816% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.2: T HN VAL 83 - HN SER 85 4.43 +/- 0.07 99.865% * 99.9526% (0.87 10.00 2.60 5.20) = 100.000% kept HN CYS 50 - HN SER 85 15.03 +/- 2.06 0.135% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.41 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 3.62, residual support = 17.9: O HA SER 85 - HN SER 85 2.76 +/- 0.03 97.391% * 72.4143% (0.99 3.65 18.09) = 99.124% kept HA ASP- 86 - HN SER 85 5.10 +/- 0.09 2.492% * 24.9799% (0.45 2.79 13.42) = 0.875% HB THR 77 - HN SER 85 9.63 +/- 1.10 0.067% * 0.3964% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HN SER 85 9.95 +/- 0.29 0.045% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 18.21 +/- 1.16 0.001% * 0.3999% (1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 17.59 +/- 2.05 0.002% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 25.24 +/- 2.69 0.000% * 0.3783% (0.95 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 21.71 +/- 0.97 0.000% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 31.88 +/- 1.86 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 40.15 +/- 4.46 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 32.90 +/- 2.07 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 37.31 +/- 4.07 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.604, support = 0.02, residual support = 0.02: HA CYS 53 - HN SER 85 18.30 +/- 1.16 26.767% * 14.2963% (0.61 0.02 0.02) = 38.031% kept HA THR 26 - HN SER 85 20.57 +/- 1.93 11.740% * 23.1039% (0.98 0.02 0.02) = 26.957% kept HA GLU- 25 - HN SER 85 17.52 +/- 2.57 33.935% * 4.1279% (0.18 0.02 0.02) = 13.922% kept HA ASN 28 - HN SER 85 20.63 +/- 3.08 12.945% * 5.2476% (0.22 0.02 0.02) = 6.751% kept HA GLU- 114 - HN SER 85 26.45 +/- 1.44 2.559% * 17.1158% (0.73 0.02 0.02) = 4.353% kept HA ILE 19 - HN SER 85 24.07 +/- 0.60 4.490% * 8.0401% (0.34 0.02 0.02) = 3.588% kept HA1 GLY 101 - HN SER 85 27.89 +/- 3.08 2.071% * 13.3446% (0.57 0.02 0.02) = 2.747% kept HA LEU 115 - HN SER 85 24.58 +/- 1.24 3.991% * 5.8774% (0.25 0.02 0.02) = 2.331% kept HA ALA 34 - HN SER 85 28.95 +/- 2.38 1.501% * 8.8463% (0.38 0.02 0.02) = 1.320% kept Distance limit 3.73 A violated in 20 structures by 10.55 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.4: T HN SER 85 - HN ASP- 86 2.64 +/- 0.10 99.997% * 99.7141% (0.99 10.00 3.33 13.42) = 100.000% kept HN THR 94 - HN ASP- 86 15.65 +/- 1.47 0.003% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 27.38 +/- 2.76 0.000% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 25.26 +/- 2.98 0.000% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 2.58 +/- 0.06 99.703% * 98.7385% (0.95 3.69 22.32) = 99.999% kept HE3 TRP 87 - HN ASP- 86 6.83 +/- 0.19 0.297% * 0.1746% (0.31 0.02 22.32) = 0.001% HN GLN 17 - HN ASP- 86 30.24 +/- 0.83 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 34.43 +/- 2.12 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.844, support = 4.03, residual support = 40.0: O HA ASP- 86 - HN ASP- 86 2.77 +/- 0.02 79.192% * 85.9315% (0.87 4.05 40.95) = 96.696% kept O HA SER 85 - HN ASP- 86 3.51 +/- 0.01 18.852% * 12.3203% (0.15 3.27 13.42) = 3.300% kept HA TRP 87 - HN ASP- 86 5.14 +/- 0.06 1.926% * 0.1359% (0.28 0.02 22.32) = 0.004% HB THR 77 - HN ASP- 86 10.59 +/- 0.94 0.029% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 18.61 +/- 1.52 0.001% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 27.82 +/- 3.18 0.000% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 33.95 +/- 2.20 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 38.43 +/- 4.07 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 41.23 +/- 4.49 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.3: HN ASP- 86 - HN TRP 87 2.58 +/- 0.06 99.999% * 98.4310% (1.00 3.69 22.32) = 100.000% kept HN GLN 30 - HN TRP 87 24.27 +/- 1.97 0.000% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 23.20 +/- 2.05 0.000% * 0.3883% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 28.25 +/- 2.46 0.000% * 0.2007% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 27.62 +/- 2.56 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 35.84 +/- 2.48 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 4.11, residual support = 66.3: O HA TRP 87 - HN TRP 87 2.91 +/- 0.01 77.066% * 80.9781% (0.90 4.16 69.26) = 93.689% kept O HA ASP- 86 - HN TRP 87 3.56 +/- 0.04 22.934% * 18.3300% (0.25 3.39 22.32) = 6.311% kept HA LEU 104 - HN TRP 87 27.55 +/- 2.76 0.000% * 0.2982% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 26.31 +/- 1.00 0.000% * 0.1630% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 34.80 +/- 2.18 0.000% * 0.1340% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 39.44 +/- 3.93 0.000% * 0.0967% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 1.89, residual support = 69.3: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.749% * 24.9500% (0.28 1.88 69.26) = 96.534% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.228% * 72.0345% (0.73 2.08 69.26) = 3.465% kept HN ALA 91 - HE1 TRP 87 10.75 +/- 0.37 0.022% * 0.9453% (0.99 0.02 0.02) = 0.001% HN TRP 27 - HE1 TRP 87 17.81 +/- 1.30 0.001% * 0.8554% (0.90 0.02 0.02) = 0.000% HN ALA 61 - HE1 TRP 87 23.58 +/- 1.33 0.000% * 0.9205% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 28.57 +/- 2.75 0.000% * 0.2944% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: HZ2 TRP 27 - HE1 TRP 87 15.96 +/- 3.66 93.050% * 80.1831% (0.80 0.02 0.02) = 98.188% kept HZ PHE 72 - HE1 TRP 87 25.46 +/- 2.26 6.950% * 19.8169% (0.20 0.02 0.02) = 1.812% kept Distance limit 4.09 A violated in 20 structures by 11.63 A, eliminated. Peak unassigned. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.286, support = 3.05, residual support = 5.14: O HA TRP 87 - HN ALA 88 2.84 +/- 0.12 57.875% * 75.7978% (0.28 3.10 5.23) = 98.366% kept HA ASP- 86 - HN ALA 88 4.71 +/- 0.76 3.442% * 18.1203% (0.87 0.24 0.02) = 1.399% kept HA SER 85 - HN ALA 88 3.32 +/- 1.09 38.666% * 0.2718% (0.15 0.02 0.02) = 0.236% HB THR 77 - HN ALA 88 11.15 +/- 0.87 0.017% * 0.2718% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 88 20.11 +/- 1.07 0.000% * 0.3486% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 29.41 +/- 2.28 0.000% * 1.7000% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 36.47 +/- 2.10 0.000% * 1.6261% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 41.12 +/- 3.80 0.000% * 1.4714% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 43.99 +/- 4.16 0.000% * 0.3922% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 0.779, residual support = 20.3: HA TRP 87 - HN ILE 89 4.49 +/- 0.10 87.706% * 74.5939% (0.61 0.80 21.01) = 96.616% kept HA ASP- 86 - HN ILE 89 6.26 +/- 0.28 12.288% * 18.6490% (0.53 0.23 0.02) = 3.384% kept HA LEU 104 - HN ILE 89 27.41 +/- 1.83 0.002% * 2.9140% (0.95 0.02 0.02) = 0.000% HA PHE 59 - HN ILE 89 24.66 +/- 0.55 0.003% * 0.4753% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 33.79 +/- 2.08 0.001% * 1.8684% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 38.52 +/- 3.78 0.000% * 1.4994% (0.49 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.22 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.78, residual support = 33.0: HN ALA 91 - HN GLN 90 2.28 +/- 0.38 99.981% * 99.1413% (0.92 6.78 33.02) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.43 +/- 0.17 0.018% * 0.3056% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 20.54 +/- 0.93 0.000% * 0.3056% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 19.99 +/- 1.19 0.000% * 0.1921% (0.61 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 27.88 +/- 0.71 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.01 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.402, support = 5.25, residual support = 87.9: O HA GLN 90 - HN GLN 90 2.90 +/- 0.04 92.680% * 37.3592% (0.34 5.47 95.09) = 88.474% kept HA ALA 91 - HN GLN 90 4.47 +/- 0.22 7.306% * 61.7370% (0.87 3.56 33.02) = 11.526% kept HA ALA 110 - HN GLN 90 13.74 +/- 0.51 0.008% * 0.1794% (0.45 0.02 0.02) = 0.000% HA VAL 107 - HN GLN 90 17.29 +/- 0.52 0.002% * 0.3862% (0.97 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 20.93 +/- 1.38 0.001% * 0.2589% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 17.67 +/- 1.22 0.002% * 0.0792% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 95.1: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 95.09) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 34.42 +/- 2.03 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 32.44 +/- 2.14 0.000% * 0.0874% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 95.1: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.803% * 94.3291% (0.76 1.00 95.09) = 99.999% kept HD21 ASN 35 - HE22 GLN 32 7.01 +/- 1.97 0.154% * 0.6127% (0.25 0.02 7.77) = 0.001% HD1 TRP 49 - HE22 GLN 90 8.33 +/- 2.01 0.042% * 0.3809% (0.15 0.02 0.63) = 0.000% HN ALA 57 - HE22 GLN 90 19.54 +/- 1.21 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.24 +/- 1.49 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 22.54 +/- 3.04 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 34.27 +/- 2.02 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 29.27 +/- 1.27 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 34.42 +/- 2.03 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.44 +/- 1.15 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 32.56 +/- 1.04 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 33.74 +/- 1.71 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.78, residual support = 33.0: T HN GLN 90 - HN ALA 91 2.28 +/- 0.38 99.966% * 99.6698% (0.95 10.00 6.78 33.02) = 100.000% kept HN GLY 109 - HN ALA 91 10.30 +/- 0.29 0.018% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.73 +/- 0.62 0.012% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 19.99 +/- 1.19 0.000% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.99 +/- 1.18 0.001% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 24.91 +/- 0.57 0.000% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 14.15 +/- 2.99 0.003% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 18.86 +/- 0.56 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.02 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.104, support = 0.02, residual support = 27.9: HA LEU 73 - HN TRP 27 7.86 +/- 0.37 99.452% * 10.9973% (0.08 0.02 29.12) = 95.733% kept HA LEU 73 - HN ALA 91 18.85 +/- 0.42 0.548% * 89.0027% (0.65 0.02 0.02) = 4.267% kept Distance limit 4.27 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 3.5, residual support = 28.7: O HA ALA 91 - HN ALA 91 2.88 +/- 0.02 43.488% * 83.9272% (1.00 3.21 14.31) = 81.521% kept O HA TRP 27 - HN TRP 27 2.75 +/- 0.03 56.468% * 14.6516% (0.12 4.78 92.15) = 18.479% kept HA PRO 52 - HN ALA 91 10.11 +/- 1.17 0.032% * 0.1787% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 12.12 +/- 0.37 0.008% * 0.0918% (0.18 0.02 0.02) = 0.000% HA VAL 107 - HN ALA 91 16.21 +/- 0.30 0.001% * 0.4957% (0.95 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 20.06 +/- 0.74 0.000% * 0.4957% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 17.18 +/- 1.02 0.001% * 0.0646% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 20.04 +/- 0.62 0.000% * 0.0612% (0.12 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 20.54 +/- 0.50 0.000% * 0.0113% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 23.07 +/- 0.67 0.000% * 0.0221% (0.04 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 502 (7.73, 8.46, 118.59 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.55, residual support = 14.2: HN ALA 91 - HN MET 92 4.11 +/- 0.22 99.052% * 98.2284% (0.99 3.55 14.21) = 99.998% kept HD1 TRP 87 - HN MET 92 9.34 +/- 1.19 0.808% * 0.1552% (0.28 0.02 0.02) = 0.001% HE3 TRP 87 - HN MET 92 13.62 +/- 0.96 0.076% * 0.4052% (0.73 0.02 0.02) = 0.000% HN ALA 61 - HN MET 92 15.33 +/- 0.83 0.039% * 0.5385% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN MET 92 16.54 +/- 0.97 0.024% * 0.5005% (0.90 0.02 0.02) = 0.000% HN THR 39 - HN MET 92 26.43 +/- 1.00 0.001% * 0.1722% (0.31 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.52, residual support = 63.7: O HA MET 92 - HN MET 92 2.89 +/- 0.01 99.628% * 96.4866% (0.25 4.52 63.69) = 99.998% kept HA PHE 45 - HN MET 92 7.54 +/- 0.79 0.371% * 0.4273% (0.25 0.02 0.02) = 0.002% HA VAL 41 - HN MET 92 19.72 +/- 0.49 0.001% * 1.3723% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 24.02 +/- 0.69 0.000% * 1.7138% (1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.55, residual support = 14.2: O HA ALA 91 - HN MET 92 2.21 +/- 0.06 99.972% * 98.2746% (0.80 3.55 14.21) = 100.000% kept HA PRO 52 - HN MET 92 9.26 +/- 0.91 0.022% * 0.4747% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 13.00 +/- 0.36 0.003% * 0.4470% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.70 +/- 0.54 0.003% * 0.1368% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 16.93 +/- 1.27 0.001% * 0.6669% (0.97 0.02 0.02) = 0.000% Distance limit 3.01 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 2.91 +/- 0.26 96.628% * 99.8946% (0.95 10.00 3.30 27.21) = 99.996% kept HN ALA 110 - HN THR 94 5.24 +/- 0.24 3.372% * 0.1054% (1.00 1.00 0.02 0.02) = 0.004% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - HN THR 94 8.89 +/- 0.28 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 4.70 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 = 15.7: O HA PRO 93 - HN THR 94 2.20 +/- 0.05 99.945% * 99.5672% (0.22 4.09 15.66) = 100.000% kept HA ASP- 76 - HN THR 94 7.89 +/- 0.61 0.055% * 0.4328% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.09 +/- 0.25 81.693% * 54.6147% (1.00 0.02 0.02) = 88.057% kept HA LYS+ 74 - HN THR 94 7.89 +/- 0.37 18.181% * 33.1992% (0.61 0.02 0.02) = 11.913% kept HA HIS 122 - HN THR 94 18.04 +/- 0.64 0.126% * 12.1862% (0.22 0.02 0.02) = 0.030% Distance limit 3.64 A violated in 20 structures by 2.25 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 45.6: HN VAL 107 - HN PHE 95 3.30 +/- 0.28 99.982% * 99.0525% (0.97 2.00 45.59) = 100.000% kept HN GLY 51 - HN PHE 95 14.30 +/- 0.44 0.018% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.87, residual support = 73.5: QD PHE 95 - HN PHE 95 3.43 +/- 0.45 99.688% * 99.3382% (0.87 3.87 73.53) = 99.999% kept HN ALA 47 - HN PHE 95 11.08 +/- 0.49 0.106% * 0.5140% (0.87 0.02 0.02) = 0.001% QE PHE 72 - HN PHE 95 10.15 +/- 0.90 0.206% * 0.1478% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.03 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.33, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.01 100.000% *100.0000% (1.00 4.33 73.53) = 100.000% kept Distance limit 4.14 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 = 14.4: O HA THR 94 - HN PHE 95 2.20 +/- 0.05 99.968% * 99.0684% (0.65 3.16 14.42) = 100.000% kept HA LYS+ 74 - HN PHE 95 10.05 +/- 0.45 0.012% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.11 +/- 0.24 0.020% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.0, residual support = 12.0: O HA PHE 95 - HN MET 96 2.23 +/- 0.03 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.92 +/- 0.00 99.429% * 99.9026% (0.94 4.09 115.54) = 99.999% kept HA PHE 72 - HN MET 96 6.92 +/- 0.23 0.571% * 0.0974% (0.19 0.02 0.02) = 0.001% Distance limit 3.78 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 = 4.64, residual support = 60.2: T HN ASP- 105 - HN PHE 97 3.53 +/- 0.21 99.999% * 99.9802% (1.00 10.00 4.64 60.21) = 100.000% kept HN ALA 88 - HN PHE 97 23.70 +/- 1.95 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.09, residual support = 62.6: QD PHE 97 - HN PHE 97 3.30 +/- 0.48 99.997% * 98.9920% (0.80 4.09 62.60) = 100.000% kept HZ3 TRP 87 - HN PHE 97 22.45 +/- 3.65 0.002% * 0.5241% (0.87 0.02 0.02) = 0.000% HE3 TRP 49 - HN PHE 97 22.59 +/- 0.76 0.001% * 0.4838% (0.80 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.13 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.12, residual support = 11.1: HA LYS+ 106 - HN PHE 97 3.15 +/- 0.21 100.000% *100.0000% (0.98 3.12 11.11) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 45.7: O HA MET 96 - HN PHE 97 2.24 +/- 0.04 99.978% * 99.9343% (0.99 6.07 45.72) = 100.000% kept HA PHE 72 - HN PHE 97 9.12 +/- 0.17 0.022% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 5.5, residual support = 29.9: T HN VAL 41 - HN LEU 98 3.09 +/- 0.33 100.000% *100.0000% (0.69 10.00 5.50 29.94) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 79.8: O HA LEU 98 - HN LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.80 5.21 79.78) = 100.000% kept Distance limit 4.03 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 = 3.43, residual support = 10.9: O HA PHE 97 - HN LEU 98 2.19 +/- 0.00 100.000% *100.0000% (0.98 3.43 10.90) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.42, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.469, support = 1.24, residual support = 3.13: HA VAL 42 - HN LEU 98 3.43 +/- 0.28 86.804% * 27.6283% (0.45 0.97 0.68) = 73.460% kept HA LEU 40 - HN LEU 98 4.82 +/- 0.25 13.135% * 65.9625% (0.53 1.98 9.89) = 26.538% kept HA SER 37 - HN LEU 98 14.22 +/- 0.41 0.019% * 1.2223% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.11 +/- 0.42 0.013% * 1.2223% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 14.91 +/- 1.14 0.016% * 0.9197% (0.73 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 16.51 +/- 0.29 0.007% * 1.2553% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 17.27 +/- 0.54 0.006% * 0.8700% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 20.69 +/- 1.34 0.002% * 0.9197% (0.73 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 0.77, residual support = 1.31: HN LYS+ 102 - HN LYS+ 99 3.15 +/- 0.36 95.387% * 53.0504% (0.95 0.69 1.35) = 96.499% kept HN ASP- 105 - HN LYS+ 99 5.50 +/- 0.20 4.163% * 44.0649% (0.18 3.08 0.11) = 3.498% kept HN THR 39 - HN LYS+ 99 9.43 +/- 0.85 0.189% * 0.6134% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HN LYS+ 99 12.63 +/- 0.65 0.028% * 1.3086% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.18 +/- 0.21 0.184% * 0.0860% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.96 +/- 0.42 0.037% * 0.0403% (0.02 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 15.61 +/- 1.08 0.007% * 0.1016% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 24.93 +/- 2.74 0.001% * 0.6719% (0.41 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 17.55 +/- 0.63 0.004% * 0.0188% (0.01 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 22.50 +/- 1.74 0.001% * 0.0441% (0.03 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.05 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.99, residual support = 15.9: O HA LEU 98 - HN LYS+ 99 2.20 +/- 0.04 99.999% * 99.9671% (0.99 3.99 15.89) = 100.000% kept HA LEU 98 - HN GLN 30 14.54 +/- 0.68 0.001% * 0.0329% (0.07 0.02 0.02) = 0.000% Distance limit 2.84 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 = 5.15, residual support = 178.1: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.01 99.836% * 98.1999% (0.80 5.15 178.14) = 100.000% kept HA ASN 35 - HN LYS+ 99 9.53 +/- 0.83 0.097% * 0.3080% (0.65 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 14.41 +/- 1.06 0.008% * 0.2317% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.57 +/- 0.23 0.045% * 0.0202% (0.04 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.13 +/- 0.51 0.003% * 0.2887% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 20.54 +/- 0.40 0.001% * 0.4750% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 19.16 +/- 0.47 0.001% * 0.2887% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 14.30 +/- 0.57 0.008% * 0.0250% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 21.68 +/- 0.43 0.001% * 0.0190% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 22.05 +/- 0.46 0.001% * 0.0190% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 28.99 +/- 2.47 0.000% * 0.0735% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 24.19 +/- 0.95 0.000% * 0.0152% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 28.89 +/- 0.41 0.000% * 0.0312% (0.07 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 26.71 +/- 1.81 0.000% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 3.20 +/- 0.56 87.330% * 99.9864% (1.00 10.00 3.61 14.95) = 99.998% kept HN LEU 40 - HN GLU- 100 4.83 +/- 0.65 12.670% * 0.0136% (0.14 1.00 0.02 0.02) = 0.002% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.83, residual support = 40.4: O HA LYS+ 99 - HN GLU- 100 2.19 +/- 0.02 78.993% * 98.8257% (0.99 6.83 40.37) = 99.984% kept HA LEU 40 - HN GLU- 100 2.89 +/- 0.61 20.730% * 0.0578% (0.20 0.02 0.02) = 0.015% HA ASN 35 - HN GLU- 100 6.18 +/- 0.97 0.276% * 0.2694% (0.92 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 15.27 +/- 1.29 0.001% * 0.2337% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 21.41 +/- 0.61 0.000% * 0.2617% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 18.89 +/- 0.61 0.000% * 0.0901% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 23.90 +/- 0.45 0.000% * 0.2617% (0.90 0.02 0.02) = 0.000% Distance limit 3.12 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 2.36 +/- 0.55 99.479% * 98.8249% (0.95 3.13 12.53) = 99.999% kept HN THR 39 - HN GLY 101 7.74 +/- 1.09 0.417% * 0.2503% (0.38 0.02 0.02) = 0.001% HN GLU- 36 - HN GLY 101 9.83 +/- 0.87 0.044% * 0.5339% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.01 +/- 0.44 0.060% * 0.1168% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 26.18 +/- 2.82 0.000% * 0.2741% (0.41 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.686, residual support = 1.35: HN LYS+ 99 - HN LYS+ 102 3.15 +/- 0.36 99.736% * 93.3846% (0.98 0.69 1.35) = 99.995% kept HE1 HIS 122 - HN LYS+ 102 10.56 +/- 2.44 0.156% * 2.6263% (0.95 0.02 0.02) = 0.004% HN ASN 35 - HN LYS+ 102 10.37 +/- 1.03 0.100% * 0.4284% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 15.61 +/- 1.08 0.008% * 0.6923% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 22.59 +/- 1.74 0.001% * 2.3190% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 28.15 +/- 3.26 0.000% * 0.5494% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.03 A, kept. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.13, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.36 +/- 0.55 99.948% * 99.9864% (1.00 10.00 3.13 12.53) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.14 +/- 0.79 0.052% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 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 3.20 +/- 0.56 100.000% *100.0000% (0.80 10.00 3.61 14.95) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 1.43, residual support = 1.43: HA LYS+ 99 - HN GLY 101 3.96 +/- 0.65 78.422% * 94.6250% (0.99 1.43 1.43) = 99.860% kept HA ASN 35 - HN GLY 101 6.60 +/- 0.90 4.857% * 1.2330% (0.92 0.02 0.02) = 0.081% HA LEU 40 - HN GLY 101 5.28 +/- 0.94 16.695% * 0.2643% (0.20 0.02 0.02) = 0.059% HA LEU 123 - HN GLY 101 17.27 +/- 1.10 0.016% * 1.0695% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 22.16 +/- 0.86 0.003% * 1.1979% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 24.19 +/- 0.66 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 20.22 +/- 1.00 0.005% * 0.4123% (0.31 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.06 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 2.58 +/- 0.21 99.897% * 96.7495% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.63 +/- 1.31 0.091% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 12.62 +/- 1.03 0.008% * 0.5666% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.16 +/- 0.77 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 18.21 +/- 1.06 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.05 +/- 0.69 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 18.58 +/- 1.43 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 27.09 +/- 1.03 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 6.59, residual support = 36.9: HN LEU 104 - HN ILE 103 4.47 +/- 0.03 99.950% * 99.3922% (0.49 6.59 36.90) = 100.000% kept HN PHE 72 - HN ILE 103 15.92 +/- 0.39 0.050% * 0.6078% (0.98 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.16 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.97, residual support = 22.3: O HA LYS+ 102 - HN ILE 103 2.26 +/- 0.11 99.999% * 99.2648% (0.97 5.97 22.33) = 100.000% kept HA CYS 21 - HN ILE 103 20.87 +/- 0.92 0.000% * 0.2369% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 18.86 +/- 0.29 0.000% * 0.1176% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 21.26 +/- 0.53 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 25.11 +/- 0.55 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.82 +/- 0.33 0.000% * 0.1678% (0.49 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 6.98, residual support = 138.0: O HA ILE 103 - HN ILE 103 2.81 +/- 0.03 99.981% * 97.9971% (0.98 6.98 137.95) = 100.000% kept HA THR 39 - HN ILE 103 12.80 +/- 0.61 0.012% * 0.2392% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.76 +/- 0.47 0.005% * 0.2484% (0.87 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 21.67 +/- 0.50 0.000% * 0.2644% (0.92 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.54 +/- 0.81 0.001% * 0.1177% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 24.67 +/- 1.06 0.000% * 0.2569% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 27.88 +/- 2.59 0.000% * 0.2644% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.25 +/- 0.50 0.000% * 0.2080% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 31.09 +/- 3.19 0.000% * 0.2392% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 26.10 +/- 4.11 0.000% * 0.0567% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 24.98 +/- 1.50 0.000% * 0.0442% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 29.20 +/- 2.46 0.000% * 0.0638% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.34, residual support = 36.3: T HN ASP- 105 - HN LEU 104 2.33 +/- 0.07 100.000% * 99.9802% (1.00 10.00 7.34 36.31) = 100.000% kept HN ALA 88 - HN LEU 104 27.62 +/- 2.20 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 2.9, residual support = 6.2: HA LEU 98 - HN LEU 104 2.28 +/- 0.14 100.000% *100.0000% (0.80 2.90 6.20) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.97, residual support = 36.9: O HA ILE 103 - HN LEU 104 2.18 +/- 0.00 99.991% * 97.9174% (0.95 6.97 36.90) = 100.000% kept HA ASP- 44 - HN LEU 104 12.38 +/- 0.41 0.003% * 0.2971% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 11.30 +/- 0.33 0.005% * 0.1563% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.68 +/- 0.37 0.000% * 0.2945% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.20 +/- 0.75 0.000% * 0.0520% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 24.16 +/- 0.69 0.000% * 0.1802% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 22.66 +/- 1.30 0.000% * 0.1115% (0.38 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 28.25 +/- 2.03 0.000% * 0.2945% (0.99 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 29.27 +/- 2.76 0.000% * 0.2965% (1.00 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 27.09 +/- 3.52 0.000% * 0.1332% (0.45 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 27.21 +/- 2.01 0.000% * 0.1446% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.86 +/- 0.35 0.000% * 0.1221% (0.41 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.64, residual support = 60.2: T HN PHE 97 - HN ASP- 105 3.53 +/- 0.21 99.911% * 99.7623% (0.73 10.00 4.64 60.21) = 100.000% kept HN LEU 115 - HN ASP- 105 11.90 +/- 0.34 0.072% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.21 +/- 0.63 0.017% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 28.85 +/- 2.02 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.34, residual support = 36.3: T HN LEU 104 - HN ASP- 105 2.33 +/- 0.07 99.998% * 99.9822% (0.87 10.00 7.34 36.31) = 100.000% kept HN PHE 72 - HN ASP- 105 13.86 +/- 0.24 0.002% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.19, residual support = 133.9: O HA LYS+ 106 - HN LYS+ 106 2.87 +/- 0.01 100.000% *100.0000% (0.95 5.19 133.92) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.48, residual support = 19.4: O HA ASP- 105 - HN LYS+ 106 2.59 +/- 0.05 99.999% * 98.2497% (0.92 3.48 19.35) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.89 +/- 2.26 0.000% * 0.5792% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 23.20 +/- 1.33 0.000% * 0.6109% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 21.61 +/- 1.47 0.000% * 0.3713% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 21.63 +/- 0.41 0.000% * 0.1890% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.34, residual support = 39.6: O HA ASP- 105 - HN ASP- 105 2.79 +/- 0.05 99.998% * 98.5925% (0.92 4.34 39.56) = 100.000% kept HA LEU 80 - HN ASP- 105 22.63 +/- 2.51 0.000% * 0.4657% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 22.47 +/- 1.18 0.000% * 0.4912% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 21.19 +/- 1.44 0.001% * 0.2986% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.20 +/- 0.41 0.000% * 0.1520% (0.31 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.477, support = 4.89, residual support = 22.7: O HA LEU 104 - HN ASP- 105 3.56 +/- 0.03 52.484% * 51.6458% (0.34 6.41 36.31) = 55.722% kept HA ILE 103 - HN ASP- 105 3.62 +/- 0.13 47.438% * 45.4036% (0.65 2.97 5.57) = 44.277% kept HA ASP- 44 - HN ASP- 105 11.39 +/- 0.42 0.051% * 0.3944% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 105 13.13 +/- 0.31 0.021% * 0.1051% (0.22 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.42 +/- 0.37 0.002% * 0.3609% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 23.47 +/- 1.28 0.001% * 0.3429% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 26.11 +/- 3.40 0.000% * 0.3781% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 27.15 +/- 1.90 0.000% * 0.3609% (0.76 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.22 +/- 1.96 0.000% * 0.3944% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 23.54 +/- 0.61 0.001% * 0.1313% (0.28 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.44 +/- 2.63 0.000% * 0.4096% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.09 +/- 0.39 0.001% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 2.48: QD PHE 97 - HN VAL 107 4.06 +/- 0.46 99.981% * 98.5222% (0.87 1.50 2.48) = 100.000% kept HZ3 TRP 87 - HN VAL 107 21.01 +/- 3.58 0.008% * 1.2126% (0.80 0.02 0.02) = 0.000% HE3 TRP 49 - HN VAL 107 18.89 +/- 0.80 0.011% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.07 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.27, residual support = 25.2: O HA LYS+ 106 - HN VAL 107 2.18 +/- 0.00 100.000% *100.0000% (0.98 4.27 25.21) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 55.0: O HA VAL 107 - HN VAL 107 2.93 +/- 0.00 99.688% * 98.5975% (0.95 3.66 55.02) = 100.000% kept HA ALA 110 - HN VAL 107 7.75 +/- 0.15 0.295% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 15.06 +/- 0.25 0.005% * 0.5689% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.19 +/- 0.46 0.004% * 0.5393% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.36 +/- 0.47 0.007% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 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 = 5.83, residual support = 60.2: QD PHE 97 - HN ASP- 105 3.83 +/- 0.53 99.996% * 99.6153% (0.87 5.83 60.21) = 100.000% kept HZ3 TRP 87 - HN ASP- 105 24.40 +/- 4.10 0.003% * 0.3156% (0.80 0.02 0.02) = 0.000% HE3 TRP 49 - HN ASP- 105 25.28 +/- 0.81 0.001% * 0.0690% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.16 +/- 0.27 97.005% * 19.2756% (0.26 0.02 0.02) = 96.063% kept HA MET 92 - HN GLY 109 5.84 +/- 0.29 2.971% * 25.3346% (0.34 0.02 0.02) = 3.866% kept HA LYS+ 74 - HN GLY 109 12.72 +/- 0.51 0.025% * 55.3898% (0.74 0.02 0.02) = 0.071% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.54, support = 2.27, residual support = 8.55: O HA1 GLY 109 - HN GLY 109 2.47 +/- 0.23 37.334% * 62.8320% (0.73 2.07 9.32) = 51.684% kept O HA VAL 108 - HN GLY 109 2.24 +/- 0.03 62.654% * 35.0004% (0.34 2.48 7.73) = 48.316% kept HA CYS 50 - HN GLY 109 10.92 +/- 0.62 0.005% * 0.6173% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 10.91 +/- 0.81 0.006% * 0.3566% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 15.51 +/- 0.61 0.001% * 0.5463% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 18.93 +/- 0.43 0.000% * 0.4326% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.10 +/- 0.14 0.000% * 0.2148% (0.26 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.12: HN LYS+ 111 - HN ALA 110 3.05 +/- 0.14 99.080% * 97.3112% (0.90 3.04 9.12) = 99.993% kept HN ILE 56 - HN ALA 110 6.85 +/- 0.67 0.894% * 0.6990% (0.98 0.02 6.24) = 0.006% HN LEU 63 - HN ALA 110 13.45 +/- 0.36 0.014% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 16.01 +/- 1.41 0.006% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.97 +/- 2.88 0.005% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 19.24 +/- 1.02 0.002% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 27.80 +/- 1.54 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.715, support = 1.82, residual support = 4.79: O HA1 GLY 109 - HN ALA 110 3.15 +/- 0.23 64.455% * 61.3442% (0.69 2.07 6.27) = 75.361% kept HA VAL 108 - HN ALA 110 3.49 +/- 0.13 35.410% * 36.5045% (0.80 1.06 0.26) = 24.637% kept HA CYS 50 - HN ALA 110 9.94 +/- 0.59 0.077% * 0.6273% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 10.78 +/- 0.83 0.050% * 0.7748% (0.90 0.02 0.02) = 0.001% HA TRP 49 - HN ALA 110 14.67 +/- 0.57 0.007% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 19.20 +/- 0.43 0.001% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 9.58: O HA ALA 110 - HN ALA 110 2.26 +/- 0.02 99.694% * 88.1192% (0.18 2.74 9.58) = 99.990% kept HA VAL 107 - HN ALA 110 6.27 +/- 0.21 0.222% * 3.4786% (0.95 0.02 0.02) = 0.009% HA PRO 52 - HN ALA 110 7.69 +/- 0.62 0.070% * 1.2544% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN ALA 110 9.90 +/- 0.23 0.014% * 3.6692% (1.00 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 18.99 +/- 0.49 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.44, residual support = 26.2: T HN LYS+ 112 - HN LYS+ 111 4.11 +/- 0.14 99.847% * 99.8172% (0.99 10.00 5.44 26.23) = 100.000% kept HN THR 46 - HN LYS+ 111 12.97 +/- 0.44 0.107% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.44 +/- 0.49 0.018% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 16.17 +/- 0.57 0.029% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 37.65 +/- 2.72 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.16 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.12: T HN ALA 110 - HN LYS+ 111 3.05 +/- 0.14 99.912% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 9.95 +/- 0.33 0.088% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.31 +/- 0.29 66.566% * 58.2608% (1.00 0.02 0.02) = 84.753% kept HD2 HIS 122 - HN LYS+ 111 13.03 +/- 0.48 16.678% * 21.8659% (0.38 0.02 0.02) = 7.970% kept HE22 GLN 116 - HN LYS+ 111 13.02 +/- 0.36 16.756% * 19.8732% (0.34 0.02 0.02) = 7.277% kept Distance limit 4.32 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.12: O HA ALA 110 - HN LYS+ 111 2.80 +/- 0.15 97.143% * 95.7623% (0.45 3.04 9.12) = 99.959% kept HA VAL 107 - HN LYS+ 111 5.12 +/- 0.23 2.767% * 1.3549% (0.97 0.02 0.02) = 0.040% HA PHE 55 - HN LYS+ 111 9.50 +/- 0.62 0.075% * 0.2778% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 111 12.79 +/- 0.33 0.011% * 1.2178% (0.87 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 16.39 +/- 0.85 0.003% * 0.4789% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.00 +/- 0.51 0.001% * 0.9082% (0.65 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.2, residual support = 26.2: O HA LYS+ 111 - HN LYS+ 112 2.29 +/- 0.07 99.966% * 99.4672% (0.53 7.20 26.23) = 100.000% kept HA VAL 108 - HN LYS+ 112 8.81 +/- 0.30 0.033% * 0.2973% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 15.65 +/- 0.77 0.001% * 0.2354% (0.45 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.79, residual support = 19.9: T HN GLU- 114 - HN ASP- 113 2.67 +/- 0.23 95.669% * 99.7300% (0.81 10.00 3.79 19.87) = 99.996% kept HN GLN 116 - HN ASP- 113 4.58 +/- 0.13 4.127% * 0.0946% (0.76 1.00 0.02 1.50) = 0.004% HN THR 118 - HN ASP- 113 7.70 +/- 0.24 0.190% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 11.79 +/- 0.35 0.014% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 21.99 +/- 0.38 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.79, residual support = 19.9: T HN ASP- 113 - HN GLU- 114 2.67 +/- 0.23 100.000% *100.0000% (1.00 10.00 3.79 19.87) = 100.000% kept Distance limit 2.96 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 = 0.955, support = 3.67, residual support = 38.0: O HA GLU- 114 - HN GLU- 114 2.84 +/- 0.02 96.799% * 58.5842% (0.97 3.65 38.50) = 97.789% kept HA LEU 115 - HN GLU- 114 5.02 +/- 0.10 3.180% * 40.3202% (0.53 4.61 15.87) = 2.211% kept HA CYS 53 - HN GLU- 114 11.81 +/- 0.51 0.019% * 0.1026% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 22.53 +/- 0.80 0.000% * 0.2884% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.17 +/- 0.47 0.000% * 0.2283% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 25.06 +/- 0.83 0.000% * 0.1618% (0.49 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 28.54 +/- 0.54 0.000% * 0.3145% (0.95 0.02 0.02) = 0.000% Distance limit 3.30 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 = 2.17, residual support = 5.79: HA LYS+ 111 - HN ASP- 113 3.33 +/- 0.17 99.768% * 99.1949% (0.74 2.17 5.79) = 99.999% kept HA VAL 108 - HN ASP- 113 9.84 +/- 0.27 0.152% * 0.2622% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 11.17 +/- 0.64 0.076% * 0.3587% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 18.15 +/- 0.79 0.004% * 0.1842% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.29, residual support = 13.9: O HA ASP- 113 - HN ASP- 113 2.76 +/- 0.07 99.842% * 98.0288% (0.85 3.29 13.87) = 99.999% kept HA ILE 56 - HN ASP- 113 8.52 +/- 0.38 0.122% * 0.3621% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.56 +/- 0.44 0.033% * 0.3621% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.52 +/- 0.63 0.002% * 0.2906% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 21.92 +/- 0.43 0.000% * 0.4781% (0.68 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.51 +/- 0.83 0.000% * 0.3862% (0.55 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 23.86 +/- 1.84 0.000% * 0.0921% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.907, support = 7.46, residual support = 81.7: T HN GLN 116 - HN LEU 115 2.75 +/- 0.11 33.916% * 85.2751% (0.99 10.00 8.18 103.00) = 75.517% kept HN GLU- 114 - HN LEU 115 2.46 +/- 0.11 64.477% * 14.5406% (0.65 1.00 5.23 15.87) = 24.479% kept HN THR 118 - HN LEU 115 4.62 +/- 0.22 1.581% * 0.0814% (0.95 1.00 0.02 0.02) = 0.003% HN PHE 60 - HN LEU 115 9.14 +/- 0.36 0.026% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 18.24 +/- 0.45 0.000% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.55 +/- 0.99 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 8.18, residual support = 103.0: T HN LEU 115 - HN GLN 116 2.75 +/- 0.11 99.990% * 99.8619% (0.98 10.00 8.18 103.00) = 100.000% kept HN PHE 97 - HN GLN 116 12.91 +/- 0.26 0.010% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 33.28 +/- 1.62 0.000% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.6, residual support = 27.9: T HN SER 117 - HN GLN 116 2.82 +/- 0.14 99.999% * 99.8966% (0.97 10.00 5.60 27.88) = 100.000% kept HN GLY 16 - HN GLN 116 21.66 +/- 0.71 0.001% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 27.20 +/- 1.16 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 4.17, residual support = 15.9: T HN THR 118 - HN SER 117 2.68 +/- 0.18 55.864% * 48.6147% (0.95 10.00 3.03 6.36) = 55.615% kept T HN GLN 116 - HN SER 117 2.82 +/- 0.14 42.550% * 50.9371% (0.99 10.00 5.60 27.88) = 44.384% kept HN GLU- 114 - HN SER 117 4.87 +/- 0.19 1.574% * 0.0332% (0.65 1.00 0.02 0.89) = 0.001% T HN PHE 60 - HN SER 117 11.04 +/- 0.30 0.012% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 18.48 +/- 0.52 0.001% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.03 +/- 0.96 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.56, residual support = 123.2: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.995% * 98.5583% (0.95 2.56 123.16) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.43 +/- 0.99 0.005% * 0.7864% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 17.28 +/- 0.63 0.000% * 0.4287% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 25.01 +/- 1.53 0.000% * 0.2266% (0.28 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.56, residual support = 123.2: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.861% * 99.7477% (0.90 10.00 2.56 123.16) = 100.000% kept HN ALA 120 - HE22 GLN 116 5.63 +/- 0.77 0.132% * 0.1090% (0.98 1.00 0.02 0.36) = 0.000% HN ALA 124 - HE22 GLN 116 9.21 +/- 1.31 0.007% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 13.67 +/- 0.55 0.000% * 0.0929% (0.84 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 30.40 +/- 1.35 0.000% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.749, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.92 +/- 0.19 94.380% * 91.8913% (1.00 0.75 1.50) = 99.904% kept HA PHE 59 - HN GLN 116 7.09 +/- 0.58 3.236% * 1.4896% (0.61 0.02 0.02) = 0.056% HA ILE 56 - HN GLN 116 7.39 +/- 0.34 2.293% * 1.4896% (0.61 0.02 0.02) = 0.039% HA LEU 123 - HN GLN 116 13.02 +/- 0.68 0.080% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 18.57 +/- 0.51 0.009% * 1.9665% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.46 +/- 1.00 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 26.22 +/- 1.69 0.001% * 0.3789% (0.15 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.02, residual support = 123.2: O HA GLN 116 - HN GLN 116 2.74 +/- 0.04 99.996% * 98.6447% (1.00 7.02 123.16) = 100.000% kept HA VAL 70 - HN GLN 116 18.60 +/- 0.48 0.001% * 0.2811% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 18.33 +/- 0.58 0.001% * 0.1931% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 20.44 +/- 0.65 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.73 +/- 0.68 0.000% * 0.0701% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 27.98 +/- 0.57 0.000% * 0.2439% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 28.73 +/- 0.51 0.000% * 0.2041% (0.73 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 26.92 +/- 0.71 0.000% * 0.1368% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.31 +/- 1.49 0.000% * 0.1705% (0.61 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 574 (4.13, 8.40, 122.87 ppm): 9 chemical-shift based assignments, quality = 0.969, support = 7.52, residual support = 213.5: O HA LEU 115 - HN LEU 115 2.78 +/- 0.03 81.836% * 70.3880% (1.00 7.76 231.47) = 91.676% kept O HA GLU- 114 - HN LEU 115 3.58 +/- 0.04 18.153% * 28.8116% (0.65 4.90 15.87) = 8.324% kept HA ARG+ 54 - HN LEU 115 13.21 +/- 0.29 0.007% * 0.1176% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 15.77 +/- 0.85 0.003% * 0.0956% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.30 +/- 0.84 0.000% * 0.1455% (0.80 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 23.48 +/- 0.77 0.000% * 0.1817% (1.00 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.26 +/- 0.53 0.000% * 0.1719% (0.95 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 23.25 +/- 1.37 0.000% * 0.0318% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 26.78 +/- 0.57 0.000% * 0.0561% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.59, residual support = 17.0: O HA SER 117 - HN SER 117 2.77 +/- 0.04 99.993% * 96.8946% (0.38 3.59 16.96) = 100.000% kept HA ASP- 62 - HN SER 117 13.79 +/- 0.58 0.007% * 1.3609% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 28.38 +/- 0.55 0.000% * 1.0995% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 30.05 +/- 1.34 0.000% * 0.6450% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 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 = 48.9: T HN ILE 119 - HN ALA 120 2.74 +/- 0.09 99.999% * 99.2864% (0.83 10.00 5.92 48.92) = 100.000% kept T HN CYS 21 - HN ALA 120 22.41 +/- 0.44 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 23.84 +/- 0.77 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 28.90 +/- 1.03 0.000% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 6.91, residual support = 50.4: HN HIS 122 - HN LYS+ 121 2.86 +/- 0.15 98.385% * 99.4680% (0.80 6.91 50.45) = 99.999% kept QE PHE 59 - HN LYS+ 121 5.74 +/- 0.35 1.592% * 0.0718% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.70 +/- 0.32 0.022% * 0.1747% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 29.50 +/- 4.09 0.000% * 0.2855% (0.79 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 5.88, residual support = 38.6: HN LEU 123 - HN HIS 122 2.21 +/- 0.30 98.711% * 99.5806% (0.26 5.88 38.57) = 99.998% kept HN ALA 124 - HN HIS 122 4.68 +/- 0.51 1.288% * 0.1163% (0.09 0.02 0.02) = 0.002% HE21 GLN 17 - HN HIS 122 19.99 +/- 0.81 0.000% * 0.1591% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 26.46 +/- 1.23 0.000% * 0.1440% (0.11 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.88, residual support = 38.6: HN HIS 122 - HN LEU 123 2.21 +/- 0.30 99.910% * 99.1355% (0.87 5.88 38.57) = 100.000% kept QE PHE 59 - HN LEU 123 7.47 +/- 0.89 0.087% * 0.2045% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 12.80 +/- 0.60 0.003% * 0.3486% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 32.42 +/- 3.90 0.000% * 0.3113% (0.80 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 14.9: O HA LEU 123 - HN ALA 124 3.61 +/- 0.04 99.892% * 97.9285% (1.00 4.62 14.91) = 100.000% kept HA LYS+ 99 - HN ALA 124 14.64 +/- 1.26 0.027% * 0.3807% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 14.26 +/- 0.90 0.028% * 0.2404% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 16.33 +/- 0.68 0.012% * 0.4208% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 15.08 +/- 1.19 0.022% * 0.2066% (0.49 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 15.96 +/- 0.98 0.014% * 0.1448% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 22.00 +/- 1.49 0.002% * 0.4161% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 20.87 +/- 1.24 0.003% * 0.1310% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 25.91 +/- 1.99 0.001% * 0.1310% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 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 = 9.77: O HA ALA 124 - HN ALA 124 2.73 +/- 0.26 99.981% * 96.0805% (1.00 1.90 9.77) = 100.000% kept HA LEU 115 - HN ALA 124 11.93 +/- 0.61 0.016% * 0.4539% (0.45 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 22.09 +/- 0.84 0.000% * 0.9770% (0.97 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 20.51 +/- 1.26 0.001% * 0.3125% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 19.82 +/- 1.11 0.001% * 0.1773% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 25.49 +/- 1.36 0.000% * 0.6954% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 26.12 +/- 1.12 0.000% * 0.4928% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 33.45 +/- 1.37 0.000% * 0.8106% (0.80 0.02 0.02) = 0.000% Distance limit 3.78 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 = 4.8, residual support = 38.6: O HA HIS 122 - HN LEU 123 3.39 +/- 0.14 99.981% * 99.4615% (1.00 4.80 38.57) = 100.000% kept HA VAL 41 - HN LEU 123 14.94 +/- 0.87 0.016% * 0.3318% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 20.27 +/- 0.67 0.002% * 0.1033% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.27 +/- 0.50 0.001% * 0.1033% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.28, residual support = 204.2: O HA LEU 123 - HN LEU 123 2.87 +/- 0.14 99.947% * 98.4666% (1.00 6.28 204.24) = 100.000% kept HA LYS+ 99 - HN LEU 123 12.64 +/- 1.01 0.016% * 0.2818% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 12.92 +/- 0.98 0.013% * 0.1530% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 14.60 +/- 0.49 0.006% * 0.3115% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.85 +/- 0.31 0.008% * 0.1779% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.28 +/- 0.69 0.007% * 0.1072% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 19.95 +/- 1.40 0.001% * 0.3080% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 18.72 +/- 0.89 0.001% * 0.0970% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 24.04 +/- 1.60 0.000% * 0.0970% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 6.59, residual support = 73.5: HD2 HIS 122 - HN HIS 122 2.86 +/- 0.40 99.908% * 97.1779% (0.11 6.59 73.46) = 100.000% kept HE22 GLN 116 - HN HIS 122 9.71 +/- 0.90 0.091% * 0.3260% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 21.35 +/- 0.91 0.001% * 0.9368% (0.35 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 26.79 +/- 1.82 0.000% * 0.8290% (0.31 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 31.63 +/- 0.89 0.000% * 0.7304% (0.27 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.22, residual support = 73.5: O HA HIS 122 - HN HIS 122 2.89 +/- 0.06 99.988% * 99.2878% (0.30 5.22 73.46) = 100.000% kept HA VAL 41 - HN HIS 122 13.39 +/- 0.63 0.011% * 0.4544% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 18.46 +/- 0.38 0.001% * 0.2578% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.53, support = 5.95, residual support = 271.5: O HA LYS+ 121 - HN LYS+ 121 2.72 +/- 0.04 81.638% * 52.1844% (0.49 6.39 320.43) = 84.651% kept O HA ALA 120 - HN LYS+ 121 3.54 +/- 0.02 16.690% * 46.2752% (0.77 3.56 1.32) = 15.346% kept QB SER 117 - HN LYS+ 121 5.27 +/- 0.35 1.666% * 0.0749% (0.22 0.02 0.02) = 0.002% HA LYS+ 65 - HN LYS+ 121 15.03 +/- 0.66 0.003% * 0.2416% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 17.10 +/- 0.46 0.001% * 0.1850% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 18.46 +/- 0.83 0.001% * 0.2548% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.82 +/- 0.46 0.000% * 0.2157% (0.64 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.39 +/- 0.36 0.000% * 0.1417% (0.42 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.78 +/- 0.53 0.000% * 0.0831% (0.25 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 29.41 +/- 1.31 0.000% * 0.2548% (0.76 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 23.92 +/- 1.01 0.000% * 0.0472% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 31.35 +/- 0.71 0.000% * 0.0416% (0.12 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.734, support = 3.58, residual support = 11.0: O HA ALA 120 - HN ALA 120 2.81 +/- 0.03 94.646% * 65.2216% (0.74 3.58 11.13) = 98.564% kept HA LYS+ 121 - HN ALA 120 5.06 +/- 0.10 2.792% * 32.1488% (0.35 3.77 1.32) = 1.433% kept QB SER 117 - HN ALA 120 5.15 +/- 0.18 2.552% * 0.0615% (0.12 0.02 6.07) = 0.003% HA LYS+ 65 - HN ALA 120 14.54 +/- 0.58 0.005% * 0.4538% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 18.65 +/- 0.77 0.001% * 0.4538% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.44 +/- 0.43 0.002% * 0.2039% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.81 +/- 0.60 0.001% * 0.2393% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.29 +/- 0.50 0.000% * 0.2575% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.06 +/- 0.41 0.000% * 0.1404% (0.28 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 29.64 +/- 1.11 0.000% * 0.4538% (0.92 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 25.68 +/- 1.02 0.000% * 0.1551% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.61 +/- 0.56 0.000% * 0.0702% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 31.32 +/- 0.57 0.000% * 0.1404% (0.28 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.52, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.317, support = 3.49, residual support = 123.2: O HG2 GLN 116 - HE22 GLN 116 3.62 +/- 0.08 68.884% * 37.7968% (0.25 3.53 123.16) = 57.988% kept O HG3 GLN 116 - HE22 GLN 116 4.14 +/- 0.04 31.095% * 60.6622% (0.41 3.43 123.16) = 42.012% kept HB3 PHE 95 - HE22 GLN 116 14.06 +/- 0.51 0.021% * 0.2653% (0.31 0.02 0.02) = 0.000% HB3 TRP 87 - HE22 GLN 116 29.56 +/- 1.94 0.000% * 0.4183% (0.49 0.02 0.02) = 0.000% HG2 GLU- 25 - HE22 GLN 116 34.59 +/- 1.23 0.000% * 0.8575% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.59, residual support = 14.9: HB2 LEU 123 - HN ALA 124 2.16 +/- 0.24 99.803% * 96.5186% (0.76 4.59 14.91) = 99.999% kept HB2 LYS+ 121 - HN ALA 124 6.65 +/- 0.57 0.193% * 0.3995% (0.73 0.02 0.02) = 0.001% QD LYS+ 65 - HN ALA 124 14.84 +/- 0.95 0.002% * 0.4205% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 18.64 +/- 1.89 0.001% * 0.5205% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 17.39 +/- 1.02 0.000% * 0.5205% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 18.77 +/- 1.31 0.000% * 0.2678% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 22.11 +/- 0.71 0.000% * 0.4406% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 20.95 +/- 0.98 0.000% * 0.1089% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 22.21 +/- 1.10 0.000% * 0.1372% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 24.89 +/- 0.98 0.000% * 0.2065% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 31.15 +/- 2.68 0.000% * 0.4596% (0.84 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 2.02, residual support = 9.77: O QB ALA 124 - HN ALA 124 2.41 +/- 0.32 99.978% * 88.3818% (0.65 2.02 9.77) = 100.000% kept HB2 LEU 63 - HN ALA 124 11.81 +/- 0.98 0.011% * 0.5068% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 15.84 +/- 0.52 0.002% * 1.1714% (0.87 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 14.94 +/- 1.06 0.002% * 0.7645% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 16.06 +/- 1.26 0.002% * 0.7645% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 17.10 +/- 0.72 0.001% * 1.0320% (0.76 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 17.16 +/- 0.89 0.001% * 1.0320% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 19.99 +/- 0.65 0.000% * 1.2111% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 18.62 +/- 1.44 0.001% * 0.9276% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.64 +/- 1.04 0.001% * 0.6573% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 21.25 +/- 1.16 0.000% * 0.8736% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 23.63 +/- 1.93 0.000% * 0.6573% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 27.57 +/- 1.01 0.000% * 1.1714% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 24.36 +/- 1.84 0.000% * 0.2365% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 24.96 +/- 1.20 0.000% * 0.2365% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 30.11 +/- 2.65 0.000% * 0.3755% (0.28 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.985, support = 5.77, residual support = 30.2: HA ALA 120 - HN LEU 123 2.70 +/- 0.26 89.300% * 72.8377% (0.99 5.91 31.37) = 95.966% kept HA LYS+ 121 - HN LEU 123 4.12 +/- 0.41 10.598% * 25.7978% (0.84 2.48 2.29) = 4.034% kept QB SER 117 - HN LEU 123 8.58 +/- 0.36 0.091% * 0.1211% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.07 +/- 0.59 0.008% * 0.1710% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 16.16 +/- 0.85 0.002% * 0.1902% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 19.45 +/- 0.75 0.001% * 0.2232% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.27 +/- 0.65 0.000% * 0.2402% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.19 +/- 0.53 0.000% * 0.1902% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 23.87 +/- 0.59 0.000% * 0.0384% (0.15 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 31.51 +/- 1.39 0.000% * 0.1902% (0.76 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.988, support = 5.24, residual support = 38.1: HB3 HIS 122 - HN LEU 123 3.53 +/- 0.56 94.507% * 81.7507% (0.99 5.29 38.57) = 98.739% kept QE LYS+ 121 - HN LEU 123 6.56 +/- 0.83 5.491% * 17.9683% (0.76 1.51 2.29) = 1.261% kept HG2 GLN 30 - HN LEU 123 23.11 +/- 0.63 0.002% * 0.0868% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.02 +/- 0.65 0.000% * 0.1519% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 26.16 +/- 0.97 0.001% * 0.0422% (0.14 0.02 0.02) = 0.000% Distance limit 4.60 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 = 5.92, residual support = 204.2: HG LEU 123 - HN LEU 123 3.40 +/- 0.22 97.039% * 96.8579% (0.76 5.92 204.24) = 99.996% kept QB LYS+ 66 - HN LEU 123 6.58 +/- 0.71 2.496% * 0.0847% (0.20 0.02 0.02) = 0.002% HB3 ASP- 105 - HN LEU 123 8.94 +/- 0.53 0.324% * 0.3271% (0.76 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 123 12.16 +/- 1.53 0.069% * 0.3713% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 123 13.28 +/- 0.47 0.029% * 0.1919% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 16.28 +/- 0.64 0.008% * 0.3575% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 15.77 +/- 0.75 0.010% * 0.2083% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 16.01 +/- 1.13 0.010% * 0.1460% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 19.89 +/- 1.16 0.003% * 0.2769% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 21.97 +/- 1.05 0.001% * 0.3271% (0.76 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 16.53 +/- 0.52 0.008% * 0.0579% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 22.45 +/- 0.80 0.001% * 0.3427% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 30.04 +/- 0.72 0.000% * 0.2423% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 29.53 +/- 1.23 0.000% * 0.2083% (0.49 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.07 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 6.33, residual support = 204.2: O HB2 LEU 123 - HN LEU 123 2.43 +/- 0.11 98.656% * 97.4502% (0.76 6.33 204.24) = 99.996% kept HB2 LYS+ 121 - HN LEU 123 5.09 +/- 0.30 1.336% * 0.2926% (0.73 0.02 2.29) = 0.004% QD LYS+ 65 - HN LEU 123 13.42 +/- 0.67 0.004% * 0.3080% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.18 +/- 0.80 0.001% * 0.3812% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 17.13 +/- 1.97 0.001% * 0.3812% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.88 +/- 0.78 0.001% * 0.1961% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.29 +/- 0.50 0.000% * 0.3227% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.52 +/- 0.71 0.001% * 0.0797% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 19.63 +/- 0.91 0.000% * 0.1005% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 22.97 +/- 0.82 0.000% * 0.1512% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 28.92 +/- 2.76 0.000% * 0.3366% (0.84 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.81, residual support = 204.2: QD1 LEU 123 - HN LEU 123 2.28 +/- 0.23 97.186% * 98.8822% (0.90 6.81 204.24) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.20 +/- 0.22 2.632% * 0.0500% (0.15 0.02 204.24) = 0.001% QG1 VAL 70 - HN LEU 123 7.84 +/- 0.73 0.084% * 0.2226% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 9.08 +/- 0.70 0.034% * 0.3212% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 8.38 +/- 1.07 0.060% * 0.0500% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 14.81 +/- 0.72 0.002% * 0.2906% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.66 +/- 1.41 0.002% * 0.1835% (0.57 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 599 (3.45, 7.46, 121.46 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 38.6: HB2 HIS 122 - HN LEU 123 4.22 +/- 0.28 99.903% * 99.3268% (1.00 5.29 38.57) = 100.000% kept HA LYS+ 112 - HN LEU 123 13.76 +/- 0.48 0.089% * 0.3366% (0.90 0.02 0.02) = 0.000% HB THR 46 - HN LEU 123 20.55 +/- 0.74 0.008% * 0.3366% (0.90 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.272, support = 6.19, residual support = 25.1: HA ALA 120 - HN HIS 122 3.69 +/- 0.42 45.326% * 57.0121% (0.33 5.61 2.96) = 53.354% kept O HA LYS+ 121 - HN HIS 122 3.55 +/- 0.06 54.102% * 41.7594% (0.20 6.86 50.45) = 46.646% kept QB SER 117 - HN HIS 122 7.71 +/- 0.31 0.533% * 0.0536% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 12.97 +/- 0.75 0.025% * 0.1984% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 15.97 +/- 0.83 0.007% * 0.2075% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.44 +/- 0.55 0.004% * 0.1391% (0.23 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.86 +/- 0.45 0.000% * 0.1643% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.40 +/- 0.43 0.001% * 0.0733% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 23.96 +/- 0.38 0.001% * 0.1046% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 22.16 +/- 1.14 0.001% * 0.0425% (0.07 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 29.72 +/- 1.43 0.000% * 0.2075% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 32.06 +/- 0.84 0.000% * 0.0376% (0.06 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.259, support = 3.81, residual support = 7.17: HA ILE 119 - HN HIS 122 3.94 +/- 0.21 79.524% * 50.4493% (0.27 3.65 7.82) = 80.126% kept HA THR 118 - HN HIS 122 5.01 +/- 0.24 20.423% * 48.7246% (0.21 4.45 4.55) = 19.874% kept HD3 PRO 58 - HN HIS 122 14.03 +/- 0.42 0.040% * 0.1005% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.81 +/- 0.42 0.010% * 0.1115% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 21.42 +/- 0.37 0.003% * 0.1901% (0.19 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 28.06 +/- 0.38 0.001% * 0.2482% (0.24 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 28.34 +/- 1.57 0.001% * 0.1759% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.95, residual support = 73.5: O HB2 HIS 122 - HN HIS 122 3.66 +/- 0.11 97.175% * 98.6390% (0.11 5.95 73.46) = 99.994% kept HA LEU 63 - HN HIS 122 6.79 +/- 0.61 2.766% * 0.1881% (0.06 0.02 0.02) = 0.005% HA LYS+ 112 - HN HIS 122 12.66 +/- 0.30 0.058% * 0.6080% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.41 +/- 0.55 0.001% * 0.5650% (0.19 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.322, support = 6.09, residual support = 72.6: O HB3 HIS 122 - HN HIS 122 2.59 +/- 0.22 94.702% * 59.2498% (0.33 6.09 73.46) = 96.310% kept QE LYS+ 121 - HN HIS 122 5.37 +/- 1.02 5.298% * 40.5768% (0.21 6.34 50.45) = 3.690% kept HG2 GLN 30 - HN HIS 122 21.67 +/- 0.52 0.000% * 0.0369% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.27 +/- 0.50 0.000% * 0.1365% (0.23 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.318, support = 7.24, residual support = 49.3: HB2 LYS+ 121 - HN HIS 122 3.40 +/- 0.31 76.519% * 72.3727% (0.33 7.45 50.45) = 89.920% kept HB2 LEU 123 - HN HIS 122 4.28 +/- 0.32 23.402% * 26.5262% (0.17 5.31 38.57) = 10.080% kept QD LYS+ 65 - HN HIS 122 13.43 +/- 0.75 0.022% * 0.1981% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.87 +/- 0.89 0.013% * 0.1490% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 16.48 +/- 1.96 0.008% * 0.2034% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.23 +/- 0.38 0.015% * 0.0359% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 17.05 +/- 0.51 0.005% * 0.0844% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.55 +/- 0.82 0.006% * 0.0512% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.68 +/- 0.41 0.003% * 0.1080% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 17.12 +/- 0.68 0.005% * 0.0317% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 26.88 +/- 2.81 0.000% * 0.2034% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 21.08 +/- 0.71 0.001% * 0.0359% (0.06 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.313, support = 6.58, residual support = 50.4: HB3 LYS+ 121 - HN HIS 122 3.66 +/- 0.29 69.664% * 67.6583% (0.35 6.47 50.45) = 83.551% kept HD2 LYS+ 121 - HN HIS 122 4.53 +/- 1.12 29.565% * 31.3820% (0.15 7.16 50.45) = 16.447% kept QD LYS+ 66 - HN HIS 122 8.96 +/- 1.14 0.494% * 0.1708% (0.28 0.02 0.02) = 0.001% HG LEU 104 - HN HIS 122 9.33 +/- 0.70 0.228% * 0.2091% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN HIS 122 14.28 +/- 0.46 0.017% * 0.1969% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.76 +/- 0.91 0.022% * 0.0728% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.96 +/- 0.76 0.005% * 0.1913% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 19.99 +/- 1.66 0.002% * 0.0593% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 20.06 +/- 0.44 0.002% * 0.0593% (0.10 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.04 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.36, residual support = 38.6: QD1 LEU 123 - HN HIS 122 2.92 +/- 0.47 97.355% * 98.4998% (0.31 6.37 38.57) = 99.993% kept QG1 VAL 70 - HN HIS 122 7.19 +/- 0.54 0.706% * 0.3536% (0.35 0.02 0.02) = 0.003% HB3 LEU 63 - HN HIS 122 7.18 +/- 1.03 1.046% * 0.2308% (0.23 0.02 0.02) = 0.003% HB3 LEU 104 - HN HIS 122 7.50 +/- 0.72 0.851% * 0.1877% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HN HIS 122 13.66 +/- 1.44 0.020% * 0.3560% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 13.69 +/- 0.56 0.014% * 0.3095% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.80 +/- 0.34 0.009% * 0.0625% (0.06 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.51, support = 2.51, residual support = 8.66: HA THR 118 - HN LYS+ 121 3.12 +/- 0.10 82.901% * 46.5365% (0.49 2.57 10.52) = 81.255% kept HA ILE 119 - HN LYS+ 121 4.08 +/- 0.12 17.083% * 52.0972% (0.61 2.28 0.59) = 18.744% kept HD3 PRO 58 - HN LYS+ 121 13.73 +/- 0.32 0.011% * 0.1661% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.32 +/- 0.47 0.004% * 0.1844% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 22.19 +/- 0.32 0.001% * 0.3144% (0.42 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.70 +/- 0.41 0.000% * 0.4105% (0.55 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 27.85 +/- 1.51 0.000% * 0.2909% (0.39 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.82, residual support = 320.4: O HB2 LYS+ 121 - HN LYS+ 121 2.05 +/- 0.04 99.468% * 98.2182% (0.76 6.82 320.43) = 99.999% kept HB2 LEU 123 - HN LYS+ 121 4.98 +/- 0.32 0.527% * 0.1482% (0.39 0.02 2.29) = 0.001% QD LYS+ 65 - HN LYS+ 121 14.93 +/- 0.81 0.001% * 0.2939% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 15.22 +/- 1.02 0.001% * 0.2211% (0.58 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 18.34 +/- 1.74 0.000% * 0.3018% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.37 +/- 0.82 0.001% * 0.0759% (0.20 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.33 +/- 0.28 0.001% * 0.0533% (0.14 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 17.87 +/- 0.44 0.000% * 0.1602% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.93 +/- 0.57 0.001% * 0.0470% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 18.01 +/- 0.60 0.000% * 0.1252% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 26.71 +/- 2.73 0.000% * 0.3018% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 20.22 +/- 0.83 0.000% * 0.0533% (0.14 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.564, support = 5.35, residual support = 260.8: HD2 LYS+ 121 - HN LYS+ 121 3.17 +/- 0.66 44.733% * 83.1171% (0.64 5.86 320.43) = 81.328% kept QB ALA 120 - HN LYS+ 121 2.93 +/- 0.08 55.150% * 15.4781% (0.22 3.14 1.32) = 18.672% kept HG LEU 115 - HN LYS+ 121 9.24 +/- 0.73 0.069% * 0.0985% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 10.50 +/- 1.14 0.034% * 0.1457% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 12.20 +/- 0.60 0.011% * 0.1725% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.48 +/- 0.92 0.003% * 0.3074% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.27 +/- 0.62 0.001% * 0.3536% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.29 +/- 0.42 0.000% * 0.3271% (0.74 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.01 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.85, residual support = 320.4: HG2 LYS+ 121 - HN LYS+ 121 3.84 +/- 0.29 92.287% * 99.0666% (0.77 5.85 320.43) = 99.991% kept HG13 ILE 119 - HN LYS+ 121 6.06 +/- 0.29 6.679% * 0.0695% (0.16 0.02 0.59) = 0.005% QG2 VAL 107 - HN LYS+ 121 8.33 +/- 0.20 0.963% * 0.3481% (0.79 0.02 0.02) = 0.004% HG13 ILE 103 - HN LYS+ 121 13.26 +/- 0.63 0.062% * 0.2272% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.89 +/- 0.55 0.005% * 0.2272% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.34 +/- 0.91 0.003% * 0.0615% (0.14 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.07 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.718, support = 2.21, residual support = 2.28: QD1 LEU 123 - HN LYS+ 121 4.44 +/- 0.10 85.189% * 96.6309% (0.72 2.21 2.29) = 99.938% kept HB3 LEU 104 - HN LYS+ 121 7.96 +/- 0.47 2.770% * 0.9680% (0.79 0.02 0.02) = 0.033% QD2 LEU 123 - HN LYS+ 121 6.51 +/- 0.21 8.686% * 0.1507% (0.12 0.02 2.29) = 0.016% QG1 VAL 70 - HN LYS+ 121 9.35 +/- 0.49 1.034% * 0.6709% (0.55 0.02 0.02) = 0.008% HB3 LEU 63 - HN LYS+ 121 8.76 +/- 1.13 2.198% * 0.1507% (0.12 0.02 0.02) = 0.004% QD1 LEU 71 - HN LYS+ 121 15.31 +/- 0.67 0.053% * 0.8759% (0.72 0.02 0.02) = 0.001% QG1 VAL 18 - HN LYS+ 121 14.88 +/- 1.32 0.070% * 0.5529% (0.45 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.39 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.1, residual support = 48.9: HB ILE 119 - HN ALA 120 2.81 +/- 0.27 99.963% * 97.5082% (0.90 5.10 48.92) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.80 +/- 0.52 0.021% * 0.1204% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 15.25 +/- 0.28 0.005% * 0.3259% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 16.51 +/- 0.88 0.003% * 0.2367% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.43 +/- 0.51 0.003% * 0.1749% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 18.56 +/- 0.44 0.001% * 0.2982% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.11 +/- 0.62 0.001% * 0.3894% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 22.26 +/- 0.38 0.000% * 0.3825% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.09 +/- 0.87 0.001% * 0.0973% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 24.12 +/- 0.57 0.000% * 0.3691% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 20.35 +/- 0.70 0.001% * 0.0973% (0.23 0.02 0.02) = 0.000% Distance limit 3.16 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 = 3.38, residual support = 11.1: O QB ALA 120 - HN ALA 120 2.02 +/- 0.07 99.376% * 95.3058% (0.49 3.38 11.13) = 99.996% kept HD2 LYS+ 121 - HN ALA 120 4.98 +/- 0.68 0.563% * 0.5632% (0.49 0.02 1.32) = 0.003% HG LEU 115 - HN ALA 120 7.71 +/- 0.73 0.041% * 0.5632% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 9.62 +/- 1.14 0.011% * 0.2118% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 10.88 +/- 2.06 0.007% * 0.1652% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 13.93 +/- 0.69 0.001% * 0.8181% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.71 +/- 0.98 0.001% * 0.6493% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 19.30 +/- 0.71 0.000% * 0.9882% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 21.94 +/- 0.45 0.000% * 0.7353% (0.63 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.76, residual support = 48.9: QG2 ILE 119 - HN ALA 120 2.69 +/- 0.56 99.577% * 96.6932% (0.49 5.76 48.92) = 99.998% kept QD1 LEU 67 - HN ALA 120 8.30 +/- 1.99 0.337% * 0.5106% (0.74 0.02 0.02) = 0.002% QD2 LEU 40 - HN ALA 120 10.55 +/- 0.57 0.048% * 0.4873% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.09 +/- 0.35 0.021% * 0.5718% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.03 +/- 1.07 0.012% * 0.4630% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 16.37 +/- 0.37 0.003% * 0.5326% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 20.18 +/- 0.74 0.001% * 0.6153% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 21.41 +/- 0.94 0.001% * 0.1262% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 3.14, residual support = 17.0: O QB SER 117 - HN SER 117 2.16 +/- 0.15 99.917% * 84.8934% (0.25 3.14 16.96) = 99.998% kept HA ALA 120 - HN SER 117 7.83 +/- 0.12 0.048% * 2.0481% (0.95 0.02 6.07) = 0.001% HA LYS+ 121 - HN SER 117 8.35 +/- 0.29 0.033% * 1.2258% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 15.50 +/- 0.40 0.001% * 1.4006% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 17.88 +/- 0.49 0.000% * 1.9986% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.24 +/- 0.73 0.000% * 0.7385% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 19.70 +/- 0.46 0.000% * 1.0539% (0.49 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.27 +/- 0.79 0.000% * 2.0895% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.64 +/- 0.66 0.000% * 1.6546% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 27.34 +/- 1.04 0.000% * 2.0895% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 27.51 +/- 1.05 0.000% * 0.4285% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 28.15 +/- 0.61 0.000% * 0.3792% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.388, support = 5.48, residual support = 27.9: HG3 GLN 116 - HN SER 117 4.96 +/- 0.67 45.139% * 69.0931% (0.49 5.36 27.88) = 65.795% kept HG2 GLN 116 - HN SER 117 4.78 +/- 0.51 54.124% * 29.9553% (0.20 5.71 27.88) = 34.203% kept HB3 PHE 95 - HN SER 117 10.08 +/- 0.49 0.733% * 0.1321% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 24.89 +/- 2.21 0.003% * 0.3000% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 30.73 +/- 1.05 0.001% * 0.5195% (0.98 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.40 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.87, residual support = 27.9: HB2 GLN 116 - HN SER 117 3.05 +/- 0.15 99.918% * 98.7690% (0.97 4.87 27.88) = 100.000% kept HB2 PRO 58 - HN SER 117 11.25 +/- 0.72 0.048% * 0.3049% (0.73 0.02 0.02) = 0.000% HB3 PHE 97 - HN SER 117 11.74 +/- 0.44 0.033% * 0.4199% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 21.58 +/- 0.69 0.001% * 0.3766% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 23.97 +/- 0.66 0.000% * 0.1296% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.02 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.33, residual support = 123.2: HG2 GLN 116 - HN GLN 116 3.57 +/- 0.25 99.654% * 99.4294% (0.73 7.33 123.16) = 99.999% kept HB3 PHE 95 - HN GLN 116 9.28 +/- 0.31 0.346% * 0.2992% (0.80 0.02 0.02) = 0.001% HG2 GLU- 25 - HN GLN 116 29.94 +/- 0.93 0.000% * 0.2714% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.07 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 123.2: O HB2 GLN 116 - HN GLN 116 2.05 +/- 0.03 99.981% * 99.1545% (0.98 7.63 123.16) = 100.000% kept HB2 PRO 58 - HN GLN 116 9.04 +/- 0.82 0.017% * 0.1188% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.40 +/- 0.37 0.002% * 0.2377% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 22.81 +/- 0.53 0.000% * 0.2651% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 22.52 +/- 0.53 0.000% * 0.1501% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 26.26 +/- 0.81 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 7.44, residual support = 98.1: HB2 LEU 115 - HN GLN 116 3.41 +/- 0.18 87.362% * 67.4041% (0.80 7.61 103.00) = 95.243% kept QB GLU- 114 - HN GLN 116 5.08 +/- 0.30 9.266% * 31.7251% (0.69 4.17 0.37) = 4.755% kept HB2 LYS+ 111 - HN GLN 116 6.12 +/- 0.50 3.118% * 0.0341% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 9.61 +/- 0.94 0.230% * 0.1848% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLN 116 15.23 +/- 0.59 0.012% * 0.0910% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 19.83 +/- 1.02 0.002% * 0.1848% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 21.06 +/- 0.51 0.002% * 0.1691% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 17.86 +/- 1.04 0.005% * 0.0438% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 21.60 +/- 0.80 0.001% * 0.0438% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.87 +/- 0.86 0.001% * 0.0438% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 29.37 +/- 1.13 0.000% * 0.0755% (0.34 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.10 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 8.49, residual support = 103.0: HG LEU 115 - HN GLN 116 2.62 +/- 0.88 87.022% * 43.3113% (0.73 8.55 103.00) = 84.700% kept HB3 LEU 115 - HN GLN 116 4.12 +/- 0.13 12.159% * 55.9846% (0.98 8.18 103.00) = 15.298% kept QB ALA 120 - HN GLN 116 6.85 +/- 0.23 0.761% * 0.1014% (0.73 0.02 0.36) = 0.002% QG LYS+ 66 - HN GLN 116 11.84 +/- 0.96 0.034% * 0.0524% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 14.94 +/- 1.76 0.009% * 0.1396% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 16.20 +/- 0.57 0.004% * 0.1368% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.64 +/- 0.59 0.003% * 0.0679% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.64 +/- 0.80 0.005% * 0.0311% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 19.27 +/- 1.06 0.002% * 0.0790% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 21.49 +/- 1.63 0.001% * 0.0959% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 103.0: QD1 LEU 115 - HN GLN 116 3.42 +/- 0.89 99.982% * 99.6304% (0.49 7.61 103.00) = 100.000% kept QG1 VAL 75 - HN GLN 116 15.92 +/- 1.15 0.018% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.03 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 103.0: QD2 LEU 115 - HN GLN 116 2.78 +/- 0.40 99.277% * 98.5889% (0.57 10.00 103.00) = 99.998% kept QD1 LEU 63 - HN GLN 116 7.43 +/- 0.58 0.373% * 0.3125% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 8.02 +/- 0.86 0.327% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.10 +/- 0.28 0.012% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.54 +/- 0.66 0.002% * 0.3125% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.37 +/- 0.58 0.003% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 15.41 +/- 1.12 0.005% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.84 +/- 1.59 0.001% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 21.11 +/- 2.34 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 1.46, residual support = 14.0: QD1 ILE 119 - HN GLN 116 4.64 +/- 0.43 72.318% * 89.4415% (0.73 1.50 14.38) = 97.034% kept HG3 LYS+ 112 - HN GLN 116 5.70 +/- 0.78 26.794% * 7.3239% (0.38 0.24 0.02) = 2.944% kept QG2 VAL 108 - HN GLN 116 9.96 +/- 0.32 0.775% * 1.6461% (1.00 0.02 0.02) = 0.019% HB2 LEU 104 - HN GLN 116 13.82 +/- 0.30 0.113% * 1.5886% (0.97 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.04 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.24: HA LYS+ 112 - HN LEU 115 3.26 +/- 0.23 99.966% * 94.6610% (0.90 0.75 2.24) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.65 +/- 0.53 0.021% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.90 +/- 0.90 0.013% * 2.5243% (0.90 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 5.24, residual support = 103.0: HB2 GLN 116 - HN LEU 115 4.53 +/- 0.11 98.639% * 95.8181% (0.22 5.24 103.00) = 99.985% kept HB2 PRO 58 - HN LEU 115 10.28 +/- 0.69 0.831% * 1.3154% (0.80 0.02 0.02) = 0.012% HB3 PHE 97 - HN LEU 115 11.76 +/- 0.42 0.336% * 0.5604% (0.34 0.02 0.02) = 0.002% HG2 PRO 52 - HN LEU 115 13.27 +/- 0.94 0.178% * 0.7365% (0.45 0.02 0.02) = 0.001% HB2 GLU- 79 - HN LEU 115 21.92 +/- 0.64 0.008% * 0.2535% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HN LEU 115 22.32 +/- 0.59 0.007% * 0.2535% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 29.19 +/- 1.16 0.001% * 1.0627% (0.65 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 1 structures by 0.38 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 7.25, residual support = 220.5: O HB2 LEU 115 - HN LEU 115 2.03 +/- 0.05 89.216% * 63.6969% (0.80 7.38 231.47) = 94.908% kept QB GLU- 114 - HN LEU 115 3.18 +/- 0.39 8.597% * 35.4552% (0.69 4.79 15.87) = 5.091% kept HB2 LYS+ 111 - HN LEU 115 3.92 +/- 0.47 2.180% * 0.0332% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 10.42 +/- 0.86 0.006% * 0.1800% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.86 +/- 0.65 0.000% * 0.0886% (0.41 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.42 +/- 0.55 0.000% * 0.1647% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.97 +/- 1.00 0.000% * 0.1800% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 17.81 +/- 1.08 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 21.80 +/- 0.80 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 22.16 +/- 0.94 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 27.64 +/- 1.28 0.000% * 0.0735% (0.34 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.887, support = 7.5, residual support = 231.5: O HB3 LEU 115 - HN LEU 115 3.31 +/- 0.08 56.127% * 56.7434% (0.98 7.47 231.47) = 63.208% kept HG LEU 115 - HN LEU 115 3.50 +/- 0.42 43.645% * 42.4746% (0.73 7.55 231.47) = 36.792% kept QB ALA 120 - HN LEU 115 8.52 +/- 0.14 0.192% * 0.1126% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 15.81 +/- 1.75 0.006% * 0.1550% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 13.37 +/- 1.02 0.015% * 0.0582% (0.38 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.99 +/- 0.55 0.005% * 0.1520% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.58 +/- 0.61 0.003% * 0.0755% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.21 +/- 1.08 0.002% * 0.0878% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.29 +/- 0.83 0.004% * 0.0345% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 20.60 +/- 1.56 0.001% * 0.1065% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.03 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.87, residual support = 5.53: QG2 VAL 107 - HN LEU 115 2.60 +/- 0.21 98.646% * 93.3772% (0.53 1.87 5.53) = 99.992% kept HG13 ILE 119 - HN LEU 115 7.58 +/- 1.07 0.311% * 1.3805% (0.73 0.02 9.95) = 0.005% HD3 LYS+ 112 - HN LEU 115 6.23 +/- 0.93 1.021% * 0.2933% (0.15 0.02 2.24) = 0.003% HG2 LYS+ 121 - HN LEU 115 11.25 +/- 0.44 0.017% * 1.4529% (0.76 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 115 18.69 +/- 0.72 0.001% * 1.8969% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.11 +/- 0.35 0.004% * 0.2933% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.01 +/- 0.89 0.000% * 1.3059% (0.69 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 9.06, residual support = 231.5: QD2 LEU 115 - HN LEU 115 3.84 +/- 0.51 97.711% * 98.8234% (0.65 9.06 231.47) = 99.997% kept QD1 LEU 63 - HN LEU 115 7.47 +/- 0.57 2.138% * 0.1041% (0.31 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 115 13.05 +/- 0.32 0.073% * 0.3025% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 14.82 +/- 1.18 0.039% * 0.1151% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 18.52 +/- 2.47 0.012% * 0.3191% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.49 +/- 0.71 0.019% * 0.1041% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.19 +/- 1.75 0.008% * 0.2317% (0.69 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 7.39, residual support = 231.5: QD1 LEU 115 - HN LEU 115 3.60 +/- 0.63 99.966% * 99.6814% (0.80 7.39 231.47) = 100.000% kept QG1 VAL 75 - HN LEU 115 14.40 +/- 1.14 0.034% * 0.3186% (0.95 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.546, support = 6.73, residual support = 138.0: O HB ILE 103 - HN ILE 103 2.02 +/- 0.03 95.102% * 38.4944% (0.53 6.71 137.95) = 92.646% kept HG12 ILE 103 - HN ILE 103 3.33 +/- 0.13 4.824% * 60.2368% (0.80 6.90 137.95) = 7.354% kept HB VAL 41 - HN ILE 103 8.65 +/- 1.33 0.022% * 0.1410% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 7.51 +/- 0.22 0.036% * 0.0431% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 8.75 +/- 0.12 0.014% * 0.0978% (0.45 0.02 5.57) = 0.000% QB LYS+ 33 - HN ILE 103 15.37 +/- 0.71 0.001% * 0.0744% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 18.85 +/- 0.79 0.000% * 0.2137% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.60 +/- 0.63 0.000% * 0.0978% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 21.03 +/- 1.10 0.000% * 0.1234% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 23.83 +/- 1.15 0.000% * 0.2137% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.14 +/- 0.49 0.000% * 0.0485% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 24.16 +/- 2.21 0.000% * 0.0485% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 27.64 +/- 0.64 0.000% * 0.1061% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 27.29 +/- 0.64 0.000% * 0.0606% (0.28 0.02 0.02) = 0.000% Distance limit 2.79 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 = 6.21, residual support = 137.9: HG13 ILE 103 - HN ILE 103 4.27 +/- 0.07 99.350% * 98.5389% (0.65 6.21 137.95) = 99.998% kept HG2 LYS+ 121 - HN ILE 103 12.26 +/- 0.53 0.184% * 0.4738% (0.97 0.02 0.02) = 0.001% QG2 VAL 107 - HN ILE 103 12.93 +/- 0.17 0.129% * 0.4866% (0.99 0.02 0.02) = 0.001% HB3 LEU 31 - HN ILE 103 11.63 +/- 1.32 0.304% * 0.0860% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.65 +/- 0.42 0.011% * 0.3176% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 17.45 +/- 0.90 0.022% * 0.0972% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.44 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.869, support = 6.14, residual support = 137.9: QG2 ILE 103 - HN ILE 103 3.34 +/- 0.09 56.209% * 70.5263% (1.00 6.28 137.95) = 76.310% kept QD1 ILE 103 - HN ILE 103 3.52 +/- 0.48 43.123% * 28.5348% (0.45 5.67 137.95) = 23.687% kept QD2 LEU 40 - HN ILE 103 7.05 +/- 0.27 0.624% * 0.2167% (0.97 0.02 0.02) = 0.003% QD1 LEU 67 - HN ILE 103 12.48 +/- 1.43 0.023% * 0.2201% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 13.55 +/- 0.54 0.013% * 0.1271% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 15.70 +/- 0.44 0.005% * 0.0624% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 17.51 +/- 0.89 0.003% * 0.0923% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 21.51 +/- 0.45 0.001% * 0.2201% (0.98 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 7.41, residual support = 219.5: HG LEU 104 - HN LEU 104 2.84 +/- 0.20 99.177% * 97.6125% (0.45 7.41 219.49) = 99.997% kept HG2 LYS+ 106 - HN LEU 104 7.13 +/- 0.43 0.476% * 0.4036% (0.69 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN LEU 104 7.65 +/- 0.71 0.337% * 0.2634% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 33 - HN LEU 104 16.09 +/- 1.35 0.004% * 0.5824% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.02 +/- 0.56 0.005% * 0.3327% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 18.30 +/- 0.84 0.002% * 0.3564% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 23.78 +/- 1.47 0.000% * 0.4490% (0.76 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.243, support = 7.26, residual support = 188.3: O HB2 LEU 104 - HN LEU 104 2.35 +/- 0.06 84.807% * 41.3911% (0.22 7.39 219.49) = 82.901% kept QG2 ILE 103 - HN LEU 104 3.25 +/- 0.11 12.632% * 57.2685% (0.34 6.67 36.90) = 17.084% kept QD2 LEU 40 - HN LEU 104 4.28 +/- 0.25 2.519% * 0.2451% (0.49 0.02 0.02) = 0.015% QD1 LEU 67 - HN LEU 104 9.11 +/- 1.66 0.037% * 0.2257% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 12.49 +/- 0.45 0.004% * 0.2451% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 16.58 +/- 0.89 0.001% * 0.4990% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 19.22 +/- 0.43 0.000% * 0.1255% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.792, support = 7.63, residual support = 203.8: QD2 LEU 104 - HN LEU 104 2.74 +/- 0.26 87.513% * 64.0204% (0.80 7.83 219.49) = 92.629% kept QD1 LEU 98 - HN LEU 104 4.08 +/- 0.57 12.475% * 35.7390% (0.69 5.10 6.20) = 7.371% kept QD1 ILE 19 - HN LEU 104 14.98 +/- 0.97 0.004% * 0.1321% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.06 +/- 0.62 0.005% * 0.0455% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 17.02 +/- 0.49 0.002% * 0.0630% (0.31 0.02 0.02) = 0.000% Distance limit 3.98 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 = 7.69, residual support = 60.2: HB2 PHE 97 - HN ASP- 105 2.38 +/- 0.28 99.276% * 98.8521% (0.69 7.69 60.21) = 99.999% kept QE LYS+ 106 - HN ASP- 105 6.53 +/- 0.62 0.490% * 0.0934% (0.25 0.02 19.35) = 0.000% QE LYS+ 99 - HN ASP- 105 8.17 +/- 0.73 0.106% * 0.3358% (0.90 0.02 0.11) = 0.000% QE LYS+ 102 - HN ASP- 105 7.98 +/- 1.05 0.121% * 0.1539% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 15.73 +/- 0.78 0.001% * 0.2719% (0.73 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.33 +/- 0.70 0.001% * 0.2422% (0.65 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.69 +/- 1.23 0.005% * 0.0507% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.49, residual support = 60.2: HB3 PHE 97 - HN ASP- 105 3.38 +/- 0.48 99.846% * 98.6876% (0.90 5.49 60.21) = 99.999% kept HB2 GLU- 100 - HN ASP- 105 10.91 +/- 0.72 0.115% * 0.4010% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.47 +/- 0.35 0.022% * 0.3931% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 17.75 +/- 0.47 0.006% * 0.1798% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.12 +/- 1.01 0.008% * 0.1115% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 19.85 +/- 1.32 0.003% * 0.2270% (0.57 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.49, residual support = 39.6: O HB2 ASP- 105 - HN ASP- 105 3.77 +/- 0.10 99.617% * 97.3470% (0.80 4.49 39.56) = 99.999% kept HG12 ILE 119 - HN ASP- 105 11.54 +/- 0.59 0.127% * 0.3723% (0.69 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 105 11.73 +/- 0.38 0.114% * 0.2638% (0.49 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.55 +/- 0.43 0.047% * 0.1507% (0.28 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.98 +/- 0.79 0.064% * 0.1073% (0.20 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.03 +/- 1.18 0.007% * 0.5420% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 20.52 +/- 0.70 0.004% * 0.5313% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 17.33 +/- 1.45 0.012% * 0.0734% (0.14 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.73 +/- 0.40 0.003% * 0.3068% (0.57 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 21.12 +/- 1.62 0.004% * 0.1207% (0.22 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 23.32 +/- 0.85 0.002% * 0.1849% (0.34 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.78, support = 4.36, residual support = 37.3: O HB3 ASP- 105 - HN ASP- 105 2.98 +/- 0.12 90.540% * 34.3227% (0.76 4.37 39.56) = 90.158% kept QB LYS+ 106 - HN ASP- 105 4.73 +/- 0.12 6.008% * 46.0996% (0.98 4.58 19.35) = 8.035% kept HB ILE 103 - HN ASP- 105 5.25 +/- 0.28 3.426% * 18.1712% (0.69 2.58 5.57) = 1.806% kept HB3 LYS+ 38 - HN ASP- 105 14.68 +/- 1.01 0.007% * 0.1492% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.39 +/- 0.65 0.005% * 0.1782% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 16.28 +/- 0.47 0.004% * 0.1782% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 16.01 +/- 0.53 0.004% * 0.1081% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 17.97 +/- 1.08 0.002% * 0.1329% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.52 +/- 0.50 0.002% * 0.0771% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 23.45 +/- 1.61 0.000% * 0.1983% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 22.97 +/- 0.58 0.000% * 0.1492% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 19.14 +/- 0.44 0.001% * 0.0457% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 24.76 +/- 0.58 0.000% * 0.1896% (0.92 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.513, support = 5.91, residual support = 31.7: HG LEU 104 - HN ASP- 105 4.65 +/- 0.16 64.042% * 52.0389% (0.45 6.66 36.31) = 72.808% kept HG2 LYS+ 106 - HN ASP- 105 5.41 +/- 0.26 26.573% * 46.7835% (0.69 3.91 19.35) = 27.160% kept HB3 LYS+ 121 - HN ASP- 105 6.62 +/- 0.66 9.175% * 0.1564% (0.45 0.02 0.02) = 0.031% HB3 LYS+ 111 - HN ASP- 105 12.74 +/- 0.56 0.156% * 0.1975% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 33 - HN ASP- 105 17.47 +/- 1.33 0.025% * 0.3457% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 17.52 +/- 0.93 0.024% * 0.2115% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 23.02 +/- 1.41 0.005% * 0.2666% (0.76 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.05 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.284, support = 4.68, residual support = 20.3: QG2 ILE 103 - HN ASP- 105 2.66 +/- 0.35 61.408% * 39.1301% (0.34 2.88 5.57) = 52.169% kept HB2 LEU 104 - HN ASP- 105 2.94 +/- 0.16 37.490% * 58.7525% (0.22 6.64 36.31) = 47.821% kept QD2 LEU 40 - HN ASP- 105 5.34 +/- 0.36 1.035% * 0.3871% (0.49 0.02 0.02) = 0.009% QD1 LEU 67 - HN ASP- 105 9.11 +/- 1.76 0.055% * 0.3566% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 11.21 +/- 0.41 0.011% * 0.3871% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 16.05 +/- 0.89 0.001% * 0.7883% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 18.57 +/- 0.47 0.001% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.62, residual support = 19.4: HB2 ASP- 105 - HN LYS+ 106 2.42 +/- 0.15 99.919% * 97.7007% (0.98 3.62 19.35) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.46 +/- 0.30 0.058% * 0.1701% (0.31 0.02 2.20) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.25 +/- 0.48 0.019% * 0.2266% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 16.09 +/- 1.18 0.001% * 0.4944% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.02 +/- 0.40 0.001% * 0.4213% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.83 +/- 0.33 0.000% * 0.4604% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 22.77 +/- 0.68 0.000% * 0.4414% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 20.95 +/- 0.96 0.000% * 0.0851% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 647 (1.87, 8.97, 118.18 ppm): 13 chemical-shift based assignments, quality = 0.94, support = 5.07, residual support = 112.5: O QB LYS+ 106 - HN LYS+ 106 3.35 +/- 0.02 68.930% * 64.5957% (0.98 5.41 133.92) = 81.283% kept HB3 ASP- 105 - HN LYS+ 106 3.84 +/- 0.11 30.540% * 33.5682% (0.76 3.60 19.35) = 18.715% kept HB ILE 103 - HN LYS+ 106 7.70 +/- 0.28 0.481% * 0.1674% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 12.68 +/- 0.68 0.025% * 0.2114% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 14.84 +/- 0.51 0.009% * 0.0915% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.17 +/- 0.49 0.002% * 0.2114% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.82 +/- 1.13 0.002% * 0.1770% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.36 +/- 0.50 0.003% * 0.1282% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 20.42 +/- 1.08 0.001% * 0.1577% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.71 +/- 0.56 0.001% * 0.1770% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 22.30 +/- 1.51 0.001% * 0.2352% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 22.01 +/- 0.73 0.001% * 0.2250% (0.92 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.63 +/- 0.51 0.003% * 0.0543% (0.22 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.22, residual support = 2.35: QG2 THR 118 - HN LYS+ 106 4.33 +/- 0.47 100.000% *100.0000% (0.53 2.22 2.35) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.11 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 45.6: HB2 PHE 95 - HN VAL 107 2.35 +/- 0.48 100.000% *100.0000% (1.00 2.31 45.59) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 55.0: O HB VAL 107 - HN VAL 107 2.34 +/- 0.06 99.973% * 98.4307% (0.99 3.33 55.02) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.44 +/- 0.35 0.013% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 10.54 +/- 0.44 0.012% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 16.85 +/- 0.95 0.001% * 0.2236% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.42 +/- 0.96 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 22.40 +/- 0.71 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.88, residual support = 25.2: QB LYS+ 106 - HN VAL 107 3.42 +/- 0.07 96.059% * 95.1051% (0.53 4.88 25.21) = 99.990% kept HB3 ASP- 105 - HN VAL 107 5.99 +/- 0.16 3.372% * 0.1849% (0.25 0.02 0.02) = 0.007% HB ILE 56 - HN VAL 107 9.16 +/- 0.72 0.296% * 0.6845% (0.92 0.02 0.02) = 0.002% HB2 MET 92 - HN VAL 107 11.85 +/- 0.49 0.057% * 0.6650% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 107 9.89 +/- 0.30 0.169% * 0.1467% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.67 +/- 0.60 0.016% * 0.5384% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.46 +/- 0.52 0.008% * 0.7268% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 19.38 +/- 1.44 0.003% * 0.7349% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 19.63 +/- 1.40 0.003% * 0.3609% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.12 +/- 0.54 0.004% * 0.2529% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 17.02 +/- 0.51 0.006% * 0.1651% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 18.89 +/- 0.58 0.003% * 0.3048% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 19.50 +/- 0.94 0.003% * 0.1299% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.52, residual support = 55.0: QG1 VAL 107 - HN VAL 107 2.90 +/- 0.15 99.786% * 89.8522% (0.20 3.52 55.02) = 99.995% kept HG13 ILE 119 - HN VAL 107 9.34 +/- 1.04 0.121% * 2.5540% (0.99 0.02 0.02) = 0.003% HG2 LYS+ 121 - HN VAL 107 10.27 +/- 0.42 0.054% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 12.46 +/- 1.13 0.020% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 14.69 +/- 1.85 0.011% * 1.2543% (0.49 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.23 +/- 0.85 0.004% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.70 +/- 0.50 0.004% * 1.5629% (0.61 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 60.3: O HB VAL 108 - HN VAL 108 2.81 +/- 0.47 99.820% * 96.9662% (0.95 3.76 60.33) = 99.999% kept HB2 PRO 93 - HN VAL 108 9.14 +/- 0.48 0.112% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 12.00 +/- 0.57 0.026% * 0.4165% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.11 +/- 0.43 0.004% * 0.5342% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.15 +/- 1.02 0.021% * 0.0954% (0.18 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.55 +/- 0.70 0.014% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 20.14 +/- 0.62 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.25 +/- 0.23 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 21.78 +/- 0.72 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.36 +/- 0.37 0.000% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 27.14 +/- 2.13 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 36.07 +/- 2.32 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 3.37 +/- 0.08 99.810% * 91.5326% (0.28 2.97 9.35) = 99.997% kept HG13 ILE 119 - HN VAL 108 11.87 +/- 1.06 0.063% * 2.1003% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 108 12.10 +/- 1.26 0.070% * 0.7573% (0.34 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 108 12.92 +/- 0.36 0.032% * 1.0807% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.64 +/- 0.54 0.005% * 1.9259% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 15.52 +/- 1.75 0.015% * 0.5536% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.11 +/- 0.81 0.003% * 2.0495% (0.92 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.246, support = 0.0197, residual support = 9.22: QG1 VAL 107 - HN VAL 108 4.14 +/- 0.08 99.546% * 8.8393% (0.25 0.02 9.35) = 98.614% kept HG3 LYS+ 112 - HN VAL 108 11.36 +/- 0.69 0.255% * 21.5009% (0.61 0.02 0.02) = 0.613% HG LEU 63 - HN VAL 108 12.47 +/- 0.53 0.140% * 34.2108% (0.97 0.02 0.02) = 0.535% QG2 VAL 24 - HN VAL 108 14.59 +/- 1.21 0.060% * 35.4490% (1.00 0.02 0.02) = 0.238% Distance limit 3.39 A violated in 20 structures by 0.76 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 = 26.2: O HA VAL 75 - HN ASP- 76 2.23 +/- 0.03 99.998% * 98.7019% (0.69 4.64 26.20) = 100.000% kept HA ALA 61 - HN ASP- 76 14.68 +/- 0.56 0.001% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 15.81 +/- 0.50 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.86 +/- 0.70 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 36.3: O HB2 ASP- 76 - HN ASP- 76 2.29 +/- 0.36 99.745% * 98.7711% (1.00 3.71 36.26) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.38 +/- 0.67 0.250% * 0.3870% (0.73 0.02 4.46) = 0.001% HB2 ASN 28 - HN ASP- 76 13.18 +/- 0.71 0.004% * 0.0822% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.86 +/- 1.54 0.001% * 0.1186% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.41 +/- 0.52 0.000% * 0.5224% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.47 +/- 0.74 0.000% * 0.1186% (0.22 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.74, residual support = 36.3: O HB3 ASP- 76 - HN ASP- 76 3.16 +/- 0.39 99.574% * 89.7093% (0.28 3.74 36.26) = 99.996% kept HB2 ASP- 44 - HN ASP- 76 8.86 +/- 0.63 0.290% * 0.7744% (0.45 0.02 0.02) = 0.003% HG3 MET 92 - HN ASP- 76 12.58 +/- 0.89 0.033% * 1.4982% (0.87 0.02 0.02) = 0.001% HB3 PHE 72 - HN ASP- 76 12.00 +/- 0.54 0.039% * 0.9779% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 76 12.67 +/- 0.81 0.030% * 1.1173% (0.65 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 76 13.50 +/- 0.74 0.020% * 1.6339% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 17.41 +/- 2.11 0.005% * 0.8407% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 19.66 +/- 0.76 0.002% * 1.6339% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.88 +/- 0.89 0.004% * 0.5892% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.68 +/- 0.35 0.002% * 0.8407% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 24.64 +/- 1.24 0.001% * 0.3845% (0.22 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.64, residual support = 26.2: QG1 VAL 75 - HN ASP- 76 3.51 +/- 0.51 99.980% * 99.6956% (0.69 4.64 26.20) = 100.000% kept QD1 LEU 115 - HN ASP- 76 15.20 +/- 0.92 0.020% * 0.3044% (0.49 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.10 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.2: QG2 VAL 75 - HN ASP- 76 3.89 +/- 0.21 99.888% * 99.6073% (0.98 4.64 26.20) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.67 +/- 1.08 0.112% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 9.32: O HA2 GLY 109 - HN GLY 109 2.82 +/- 0.25 99.956% * 94.2644% (0.43 2.20 9.32) = 99.999% kept HA THR 118 - HN GLY 109 12.87 +/- 0.26 0.012% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ALA 84 - HN GLY 109 13.25 +/- 1.65 0.012% * 1.1542% (0.58 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 13.85 +/- 0.34 0.008% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 15.56 +/- 0.81 0.004% * 1.3941% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 13.86 +/- 0.39 0.008% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.689, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 5.75 +/- 0.59 95.419% * 20.3763% (0.70 0.02 0.02) = 97.379% kept HG12 ILE 89 - HN GLY 109 12.69 +/- 1.71 1.404% * 21.3024% (0.73 0.02 0.02) = 1.498% kept HG2 LYS+ 74 - HN GLY 109 13.09 +/- 0.51 0.814% * 13.3882% (0.46 0.02 0.02) = 0.546% HD2 LYS+ 112 - HN GLY 109 11.74 +/- 1.38 2.138% * 4.3683% (0.15 0.02 0.02) = 0.468% HG LEU 71 - HN GLY 109 20.61 +/- 0.66 0.056% * 14.2794% (0.49 0.02 0.02) = 0.040% HG3 LYS+ 99 - HN GLY 109 21.31 +/- 0.47 0.043% * 12.4970% (0.43 0.02 0.02) = 0.027% HG13 ILE 19 - HN GLY 109 20.42 +/- 0.53 0.056% * 8.2844% (0.28 0.02 0.02) = 0.023% HB3 LEU 71 - HN GLY 109 19.76 +/- 0.67 0.069% * 5.5041% (0.19 0.02 0.02) = 0.019% Distance limit 4.46 A violated in 19 structures by 1.27 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 = 7.73: QG1 VAL 108 - HN GLY 109 2.40 +/- 0.26 99.993% * 98.9381% (0.65 3.09 7.73) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.06 +/- 0.37 0.003% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.45 +/- 0.51 0.003% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 16.48 +/- 0.79 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 6.27: O HA2 GLY 109 - HN ALA 110 3.44 +/- 0.24 99.853% * 94.6115% (0.57 2.36 6.27) = 99.998% kept HA THR 118 - HN ALA 110 12.43 +/- 0.33 0.048% * 1.2307% (0.87 0.02 0.02) = 0.001% HA ILE 119 - HN ALA 110 12.88 +/- 0.32 0.039% * 1.3693% (0.97 0.02 0.02) = 0.001% HA ALA 84 - HN ALA 110 14.49 +/- 1.34 0.021% * 1.0843% (0.76 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 14.83 +/- 0.75 0.017% * 1.3097% (0.92 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 14.22 +/- 0.39 0.021% * 0.3945% (0.28 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.25 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 0.748, residual support = 6.65: HG2 PRO 93 - HN ALA 110 2.60 +/- 0.61 97.874% * 54.6666% (0.22 0.75 6.67) = 99.768% kept HB3 PRO 52 - HN ALA 110 6.04 +/- 1.05 1.872% * 6.4182% (0.98 0.02 0.02) = 0.224% QB LYS+ 106 - HN ALA 110 8.46 +/- 0.17 0.182% * 1.2958% (0.20 0.02 0.02) = 0.004% HG2 ARG+ 54 - HN ALA 110 11.95 +/- 0.49 0.021% * 3.1872% (0.49 0.02 0.02) = 0.001% HB3 ASP- 105 - HN ALA 110 12.98 +/- 0.30 0.013% * 2.9356% (0.45 0.02 0.02) = 0.001% HB3 GLN 90 - HN ALA 110 12.93 +/- 0.73 0.019% * 1.8205% (0.28 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 15.47 +/- 0.34 0.004% * 5.2431% (0.80 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 110 17.70 +/- 1.10 0.003% * 6.4182% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 16.47 +/- 0.35 0.003% * 3.4450% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 17.95 +/- 0.94 0.002% * 4.2358% (0.65 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 16.30 +/- 0.61 0.003% * 2.9356% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 16.82 +/- 1.39 0.003% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 24.09 +/- 0.77 0.000% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 22.39 +/- 0.61 0.000% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.58: O QB ALA 110 - HN ALA 110 2.67 +/- 0.05 99.468% * 90.9430% (0.69 2.12 9.58) = 99.997% kept HB3 LEU 115 - HN ALA 110 6.64 +/- 0.60 0.503% * 0.5134% (0.41 0.02 0.02) = 0.003% QB ALA 61 - HN ALA 110 11.71 +/- 0.46 0.014% * 1.1201% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 16.08 +/- 2.71 0.003% * 0.9069% (0.73 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 16.06 +/- 0.94 0.002% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.67 +/- 0.93 0.002% * 1.2379% (0.99 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 18.64 +/- 0.67 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 15.58 +/- 2.11 0.003% * 0.2781% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 17.68 +/- 0.64 0.001% * 0.5134% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 20.05 +/- 0.99 0.001% * 0.7575% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 18.67 +/- 1.19 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.11 +/- 1.30 0.000% * 1.0000% (0.80 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 7.06, residual support = 315.6: O HB2 LYS+ 111 - HN LYS+ 111 3.46 +/- 0.13 81.598% * 98.2133% (1.00 7.06 315.70) = 99.966% kept QB GLU- 114 - HN LYS+ 111 4.61 +/- 0.53 18.300% * 0.1467% (0.53 0.02 2.37) = 0.033% HB ILE 119 - HN LYS+ 111 10.83 +/- 0.59 0.093% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 22.30 +/- 0.81 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.09 +/- 0.45 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 23.28 +/- 0.76 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.62 +/- 0.47 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 25.49 +/- 1.36 0.001% * 0.2419% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.79 +/- 0.75 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 23.50 +/- 0.69 0.001% * 0.1046% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.41 +/- 0.54 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 24.88 +/- 0.35 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.36, residual support = 315.7: O HB3 LYS+ 111 - HN LYS+ 111 2.23 +/- 0.06 99.991% * 98.0335% (0.92 5.36 315.70) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.64 +/- 0.38 0.002% * 0.3881% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.27 +/- 0.44 0.004% * 0.1628% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 14.63 +/- 1.24 0.001% * 0.3551% (0.90 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.82 +/- 1.16 0.001% * 0.3171% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.46 +/- 0.32 0.000% * 0.3881% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.71 +/- 0.68 0.000% * 0.1351% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 19.59 +/- 0.46 0.000% * 0.1101% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.33 +/- 1.12 0.000% * 0.1101% (0.28 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.55, residual support = 315.7: HG3 LYS+ 111 - HN LYS+ 111 3.15 +/- 0.31 98.314% * 98.8218% (0.92 6.55 315.70) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 7.99 +/- 1.33 1.664% * 0.0646% (0.20 0.02 26.23) = 0.001% HG12 ILE 89 - HN LYS+ 111 16.44 +/- 1.65 0.007% * 0.3152% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 15.06 +/- 0.60 0.010% * 0.1981% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.21 +/- 0.51 0.001% * 0.1849% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 21.86 +/- 0.54 0.001% * 0.2113% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 21.68 +/- 0.59 0.001% * 0.1226% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 20.78 +/- 0.52 0.001% * 0.0814% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 1 structures by 0.05 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 3.86 +/- 0.16 99.887% * 97.6056% (0.76 2.28 2.28) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 13.85 +/- 0.50 0.048% * 1.0828% (0.97 0.02 0.02) = 0.001% QD2 LEU 73 - HN LYS+ 111 15.57 +/- 1.22 0.028% * 0.5461% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 14.91 +/- 0.76 0.032% * 0.3827% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 20.70 +/- 0.75 0.004% * 0.3827% (0.34 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.15 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.79, residual support = 233.5: O HA LYS+ 112 - HN LYS+ 112 2.73 +/- 0.03 99.994% * 99.5259% (0.87 5.79 233.54) = 100.000% kept HB THR 46 - HN LYS+ 112 14.54 +/- 0.84 0.005% * 0.1351% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.54 +/- 0.46 0.001% * 0.2403% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 25.75 +/- 0.72 0.000% * 0.0988% (0.25 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.19, residual support = 26.2: HB2 LYS+ 111 - HN LYS+ 112 4.14 +/- 0.15 87.763% * 97.8892% (0.87 7.19 26.23) = 99.987% kept QB GLU- 114 - HN LYS+ 112 6.01 +/- 0.52 11.141% * 0.0873% (0.28 0.02 0.02) = 0.011% HB ILE 119 - HN LYS+ 112 10.11 +/- 0.49 0.438% * 0.1528% (0.49 0.02 0.02) = 0.001% HB VAL 108 - HN LYS+ 112 10.64 +/- 0.39 0.327% * 0.0873% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 10.68 +/- 0.61 0.314% * 0.0699% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 23.31 +/- 0.86 0.003% * 0.2513% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 24.14 +/- 0.60 0.002% * 0.3139% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.53 +/- 0.72 0.002% * 0.2513% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.48 +/- 0.81 0.001% * 0.2513% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.16 +/- 0.44 0.002% * 0.1528% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.34 +/- 0.53 0.004% * 0.0699% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 27.51 +/- 0.47 0.001% * 0.1777% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 28.92 +/- 1.27 0.001% * 0.1904% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.91 +/- 0.88 0.002% * 0.0550% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.06 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.75, residual support = 233.5: O HB2 LYS+ 112 - HN LYS+ 112 2.17 +/- 0.30 99.915% * 96.5028% (0.76 5.75 233.54) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.04 +/- 0.71 0.079% * 0.0678% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 14.41 +/- 0.36 0.002% * 0.2842% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 13.76 +/- 0.73 0.002% * 0.1649% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.66 +/- 0.42 0.001% * 0.4055% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.96 +/- 1.00 0.000% * 0.4055% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 18.44 +/- 0.61 0.000% * 0.3018% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 19.71 +/- 1.03 0.000% * 0.3811% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.39 +/- 0.66 0.000% * 0.1806% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 24.53 +/- 1.66 0.000% * 0.3669% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 21.65 +/- 1.74 0.000% * 0.1095% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 29.41 +/- 1.98 0.000% * 0.4055% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 28.67 +/- 0.65 0.000% * 0.4240% (0.97 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.845, support = 5.65, residual support = 233.5: O HB3 LYS+ 112 - HN LYS+ 112 3.24 +/- 0.32 77.768% * 59.4690% (0.90 5.49 233.54) = 87.321% kept HD2 LYS+ 112 - HN LYS+ 112 4.72 +/- 0.99 16.769% * 40.0275% (0.49 6.80 233.54) = 12.674% kept QG2 VAL 107 - HN LYS+ 112 5.08 +/- 0.28 5.397% * 0.0478% (0.20 0.02 0.02) = 0.005% QG2 THR 94 - HN LYS+ 112 10.65 +/- 0.50 0.063% * 0.2096% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 17.66 +/- 0.38 0.003% * 0.1466% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 23.16 +/- 0.42 0.001% * 0.0994% (0.41 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.28, residual support = 233.5: HG2 LYS+ 112 - HN LYS+ 112 3.61 +/- 0.50 99.779% * 98.1889% (0.34 6.28 233.54) = 99.999% kept QB ALA 47 - HN LYS+ 112 11.62 +/- 0.71 0.122% * 0.7345% (0.80 0.02 0.02) = 0.001% QG1 VAL 42 - HN LYS+ 112 12.74 +/- 0.32 0.070% * 0.6301% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.74 +/- 0.53 0.029% * 0.4465% (0.49 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.02 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 6.72: QD1 ILE 56 - HN LYS+ 112 4.10 +/- 0.33 99.870% * 96.8852% (0.76 1.74 6.72) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.21 +/- 0.50 0.043% * 1.4086% (0.97 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 112 14.26 +/- 0.75 0.066% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.75 +/- 1.16 0.018% * 0.7104% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 24.03 +/- 0.75 0.003% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.29 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.97, residual support = 233.5: HG3 LYS+ 112 - HN LYS+ 112 3.57 +/- 0.37 99.565% * 99.2211% (0.87 5.97 233.54) = 100.000% kept QG2 VAL 108 - HN LYS+ 112 9.31 +/- 0.39 0.375% * 0.0592% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 112 12.89 +/- 1.01 0.056% * 0.3759% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 20.06 +/- 1.10 0.004% * 0.3439% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 2 structures by 0.32 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.18, residual support = 14.7: O HA LYS+ 112 - HN ASP- 113 3.54 +/- 0.04 99.982% * 99.4702% (0.74 5.18 14.73) = 100.000% kept HB2 HIS 122 - HN ASP- 113 17.08 +/- 0.38 0.008% * 0.2685% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.85 +/- 0.84 0.009% * 0.1510% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 27.88 +/- 0.69 0.000% * 0.1104% (0.21 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.29, residual support = 13.9: O QB ASP- 113 - HN ASP- 113 2.16 +/- 0.05 100.000% *100.0000% (0.82 3.29 13.87) = 100.000% kept Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.263, support = 2.58, residual support = 19.9: QG GLU- 114 - HN ASP- 113 4.12 +/- 0.35 99.551% * 92.8866% (0.26 2.58 19.87) = 99.994% kept HB2 PRO 58 - HN ASP- 113 11.54 +/- 0.70 0.249% * 1.1359% (0.41 0.02 0.02) = 0.003% HG2 PRO 52 - HN ASP- 113 13.02 +/- 0.97 0.125% * 1.7835% (0.65 0.02 0.02) = 0.002% HG2 MET 92 - HN ASP- 113 14.19 +/- 1.43 0.072% * 0.5819% (0.21 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ASP- 113 23.88 +/- 0.49 0.003% * 0.8759% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 32.02 +/- 1.19 0.001% * 2.1543% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.21 +/- 0.71 0.000% * 0.5819% (0.21 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.02 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.83, support = 3.77, residual support = 6.51: HB2 LYS+ 111 - HN ASP- 113 3.31 +/- 0.39 89.038% * 67.7987% (0.85 3.80 5.79) = 94.909% kept QB GLU- 114 - HN ASP- 113 4.85 +/- 0.47 10.757% * 30.1006% (0.45 3.20 19.87) = 5.091% kept HB ILE 119 - HN ASP- 113 9.45 +/- 0.45 0.201% * 0.0891% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 24.75 +/- 0.85 0.001% * 0.3501% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 24.61 +/- 0.63 0.001% * 0.3203% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 25.26 +/- 0.80 0.001% * 0.3501% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.72 +/- 0.48 0.001% * 0.1601% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 24.15 +/- 0.97 0.001% * 0.1340% (0.32 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 30.47 +/- 1.30 0.000% * 0.3098% (0.74 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.71 +/- 0.74 0.000% * 0.1879% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.10 +/- 0.41 0.000% * 0.1102% (0.26 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 26.21 +/- 0.46 0.000% * 0.0891% (0.21 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.11, residual support = 14.7: HB2 LYS+ 112 - HN ASP- 113 3.36 +/- 0.15 99.775% * 96.0832% (0.65 5.11 14.73) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.20 +/- 0.68 0.144% * 0.0759% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 12.39 +/- 0.85 0.045% * 0.1847% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 13.87 +/- 0.42 0.021% * 0.3183% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 18.29 +/- 0.43 0.004% * 0.4542% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 18.42 +/- 0.53 0.004% * 0.3380% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 20.06 +/- 0.96 0.002% * 0.4542% (0.79 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 21.03 +/- 0.99 0.002% * 0.4268% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 23.78 +/- 1.62 0.001% * 0.4110% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.34 +/- 0.65 0.002% * 0.2023% (0.35 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 23.52 +/- 1.98 0.001% * 0.1227% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 29.40 +/- 0.60 0.000% * 0.4748% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 30.32 +/- 1.89 0.000% * 0.4542% (0.79 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.04 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 4.47, residual support = 14.7: HB3 LYS+ 112 - HN ASP- 113 3.83 +/- 0.41 72.287% * 56.5913% (0.76 4.20 14.73) = 84.111% kept HD2 LYS+ 112 - HN ASP- 113 5.27 +/- 0.77 18.048% * 42.7834% (0.41 5.86 14.73) = 15.876% kept QG2 VAL 107 - HN ASP- 113 5.41 +/- 0.21 9.556% * 0.0594% (0.17 0.02 0.02) = 0.012% QG2 THR 94 - HN ASP- 113 11.52 +/- 0.51 0.100% * 0.2604% (0.74 0.02 0.02) = 0.001% HG13 ILE 103 - HN ASP- 113 17.47 +/- 0.40 0.008% * 0.1821% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 23.78 +/- 0.38 0.001% * 0.1234% (0.35 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.07 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.19, residual support = 19.9: O HA ASP- 113 - HN GLU- 114 3.63 +/- 0.03 99.332% * 97.9691% (1.00 3.19 19.87) = 99.997% kept HA ILE 56 - HN GLU- 114 8.93 +/- 0.38 0.465% * 0.3731% (0.61 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 114 10.44 +/- 0.48 0.184% * 0.3731% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 16.37 +/- 0.62 0.012% * 0.2994% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 19.71 +/- 0.47 0.004% * 0.4925% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.38 +/- 0.90 0.001% * 0.3979% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 23.41 +/- 1.99 0.002% * 0.0949% (0.15 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 690 (2.68, 8.16, 121.97 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.19, residual support = 19.9: QB ASP- 113 - HN GLU- 114 2.42 +/- 0.19 99.996% * 99.8557% (0.97 3.19 19.87) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.55 +/- 0.55 0.004% * 0.1443% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.46, residual support = 38.5: QG GLU- 114 - HN GLU- 114 2.18 +/- 0.46 99.994% * 97.7576% (0.84 4.46 38.50) = 100.000% kept HG2 PRO 52 - HN GLU- 114 13.79 +/- 0.95 0.003% * 0.5144% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 14.15 +/- 1.31 0.002% * 0.4011% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 23.32 +/- 0.59 0.000% * 0.4706% (0.90 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 30.59 +/- 1.27 0.000% * 0.4552% (0.87 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.26 +/- 0.76 0.000% * 0.4011% (0.76 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.869, support = 3.08, residual support = 18.7: HB2 LYS+ 111 - HN GLU- 114 2.35 +/- 0.52 61.422% * 42.4990% (0.90 2.61 2.37) = 54.889% kept O QB GLU- 114 - HN GLU- 114 2.51 +/- 0.28 38.578% * 55.6101% (0.84 3.66 38.50) = 45.111% kept HB ILE 19 - HN GLU- 114 22.60 +/- 0.43 0.000% * 0.2780% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 24.24 +/- 0.91 0.000% * 0.3441% (0.95 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 23.19 +/- 1.01 0.000% * 0.2498% (0.69 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 24.20 +/- 0.76 0.000% * 0.3441% (0.95 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.71 +/- 0.61 0.000% * 0.2206% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 29.12 +/- 1.37 0.000% * 0.3637% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.32 +/- 0.65 0.000% * 0.0907% (0.25 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 0.571, residual support = 2.37: HB3 LYS+ 111 - HN GLU- 114 3.34 +/- 0.25 99.710% * 84.1451% (0.92 0.57 2.37) = 99.993% kept HD2 LYS+ 121 - HN GLU- 114 9.92 +/- 0.95 0.189% * 1.3125% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN GLU- 114 11.58 +/- 0.55 0.075% * 3.1293% (0.98 0.02 0.02) = 0.003% QD LYS+ 66 - HN GLU- 114 16.15 +/- 1.27 0.010% * 2.5564% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 16.85 +/- 0.43 0.007% * 3.1293% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 17.98 +/- 1.12 0.005% * 2.8631% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.55 +/- 0.76 0.003% * 1.0890% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.33 +/- 0.47 0.001% * 0.8876% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 27.11 +/- 1.23 0.000% * 0.8876% (0.28 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.14, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 1.51, residual support = 5.37: QG2 VAL 107 - HN GLU- 114 4.06 +/- 0.14 94.954% * 74.5540% (0.53 1.51 5.43) = 98.854% kept HD3 LYS+ 112 - HN GLU- 114 6.95 +/- 0.52 4.218% * 19.1951% (0.15 1.33 0.02) = 1.131% kept HG13 ILE 119 - HN GLU- 114 9.78 +/- 1.07 0.653% * 1.3633% (0.73 0.02 0.02) = 0.012% HG2 LYS+ 121 - HN GLU- 114 12.28 +/- 0.56 0.129% * 1.4348% (0.76 0.02 0.02) = 0.003% QB ALA 20 - HN GLU- 114 20.46 +/- 0.68 0.006% * 1.8733% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN GLU- 114 15.04 +/- 0.44 0.037% * 0.2897% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 24.58 +/- 0.90 0.002% * 1.2897% (0.69 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.86, residual support = 14.9: O HA GLU- 100 - HN GLY 101 3.15 +/- 0.43 99.977% * 96.9912% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 13.58 +/- 1.18 0.021% * 0.5381% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 25.09 +/- 0.98 0.001% * 0.8562% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.79 +/- 0.94 0.001% * 0.6095% (0.69 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 25.49 +/- 4.06 0.001% * 0.5381% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 29.08 +/- 0.90 0.000% * 0.4668% (0.53 0.02 0.02) = 0.000% Distance limit 3.78 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 2.87 +/- 0.10 99.995% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 15.88 +/- 1.19 0.004% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.71 +/- 0.76 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 75.9: O HA GLU- 100 - HN GLU- 100 2.23 +/- 0.11 99.997% * 98.1590% (0.57 6.39 75.94) = 100.000% kept HA GLN 30 - HN GLU- 100 12.83 +/- 0.68 0.003% * 0.3293% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 24.56 +/- 0.81 0.000% * 0.5239% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 23.70 +/- 0.67 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 26.82 +/- 3.65 0.000% * 0.3293% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.98 +/- 0.59 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 4.33, residual support = 75.9: HG3 GLU- 100 - HN GLU- 100 2.62 +/- 0.27 99.971% * 97.4570% (0.69 4.33 75.94) = 100.000% kept QB GLN 32 - HN GLU- 100 11.41 +/- 1.00 0.022% * 0.6419% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 14.56 +/- 1.02 0.004% * 0.6419% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 19.10 +/- 1.90 0.001% * 0.6195% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 17.80 +/- 1.60 0.001% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.17 +/- 0.67 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 24.55 +/- 2.65 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 26.87 +/- 1.16 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.61, residual support = 40.4: HB2 LYS+ 99 - HN GLU- 100 4.36 +/- 0.12 99.788% * 99.1246% (0.73 5.61 40.37) = 99.999% kept HB VAL 43 - HN GLU- 100 12.35 +/- 0.64 0.209% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 27.33 +/- 1.47 0.002% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 27.67 +/- 1.60 0.002% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.06 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 40.4: HG2 LYS+ 99 - HN GLU- 100 3.15 +/- 0.31 99.388% * 98.3955% (0.90 6.39 40.37) = 99.998% kept HG2 LYS+ 38 - HN GLU- 100 8.00 +/- 0.97 0.522% * 0.3314% (0.97 0.02 0.02) = 0.002% HB2 LEU 31 - HN GLU- 100 11.20 +/- 0.93 0.069% * 0.1944% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 14.67 +/- 0.83 0.011% * 0.1060% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.85 +/- 0.33 0.003% * 0.2082% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.54 +/- 0.65 0.006% * 0.0764% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 23.17 +/- 0.84 0.001% * 0.2221% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 23.59 +/- 3.25 0.001% * 0.1412% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 28.32 +/- 1.08 0.000% * 0.3248% (0.95 0.02 0.02) = 0.000% Distance limit 4.09 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 = 4.76, residual support = 178.1: O HB2 LYS+ 99 - HN LYS+ 99 2.68 +/- 0.21 99.926% * 98.8592% (0.99 4.76 178.14) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.88 +/- 0.48 0.026% * 0.3966% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 10.34 +/- 0.76 0.039% * 0.0261% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 19.79 +/- 0.84 0.001% * 0.2373% (0.57 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 14.47 +/- 1.23 0.005% * 0.0156% (0.04 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 26.16 +/- 1.48 0.000% * 0.4109% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 16.86 +/- 0.72 0.002% * 0.0273% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 19.16 +/- 1.96 0.001% * 0.0270% (0.06 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.566, support = 3.62, residual support = 15.9: QB LEU 98 - HN LYS+ 99 3.38 +/- 0.22 96.034% * 93.1919% (0.57 3.62 15.89) = 99.997% kept HD3 LYS+ 121 - HN LYS+ 99 10.63 +/- 1.37 0.171% * 0.7881% (0.87 0.02 0.02) = 0.002% HB3 LEU 67 - HN LYS+ 99 11.75 +/- 0.76 0.063% * 0.4073% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 30 6.56 +/- 0.60 2.582% * 0.0092% (0.01 0.02 5.86) = 0.000% HG12 ILE 19 - HN GLN 30 8.67 +/- 0.80 0.439% * 0.0535% (0.06 0.02 14.92) = 0.000% HG12 ILE 19 - HN LYS+ 99 16.37 +/- 1.45 0.010% * 0.8148% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 14.52 +/- 3.74 0.396% * 0.0184% (0.02 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 12.35 +/- 1.26 0.047% * 0.1402% (0.15 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 16.69 +/- 0.53 0.007% * 0.5511% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 17.66 +/- 0.23 0.005% * 0.7589% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.45 +/- 0.79 0.076% * 0.0499% (0.05 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.97 +/- 0.73 0.088% * 0.0338% (0.04 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 15.86 +/- 0.81 0.010% * 0.2526% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 19.04 +/- 0.40 0.003% * 0.7589% (0.84 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 21.48 +/- 4.48 0.002% * 0.7275% (0.80 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 14.46 +/- 3.67 0.028% * 0.0478% (0.05 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 22.89 +/- 3.65 0.001% * 0.8768% (0.97 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 16.36 +/- 3.07 0.011% * 0.0576% (0.06 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.11 +/- 2.12 0.002% * 0.2804% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.64 +/- 0.68 0.008% * 0.0362% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.37 +/- 1.09 0.009% * 0.0268% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 19.70 +/- 0.48 0.003% * 0.0499% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 22.82 +/- 1.80 0.001% * 0.0518% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 20.19 +/- 0.73 0.002% * 0.0166% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.08 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.781, support = 3.12, residual support = 17.3: QD2 LEU 104 - HN LYS+ 99 2.67 +/- 0.30 83.466% * 46.5849% (0.80 2.96 17.60) = 82.517% kept QD1 LEU 98 - HN LYS+ 99 4.14 +/- 0.82 15.578% * 52.8826% (0.69 3.91 15.89) = 17.483% kept QD1 ILE 19 - HN GLN 30 5.86 +/- 0.55 0.899% * 0.0167% (0.04 0.02 14.92) = 0.000% QD1 ILE 19 - HN LYS+ 99 14.06 +/- 1.02 0.004% * 0.2545% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.95 +/- 0.97 0.023% * 0.0178% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.31 +/- 0.66 0.004% * 0.0876% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 18.02 +/- 0.50 0.001% * 0.1214% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 11.28 +/- 0.76 0.017% * 0.0058% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.24 +/- 0.70 0.006% * 0.0080% (0.02 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.48 +/- 0.74 0.002% * 0.0207% (0.05 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.833, support = 3.98, residual support = 17.1: QD1 LEU 104 - HN LYS+ 99 3.72 +/- 0.24 55.652% * 92.2338% (0.87 4.00 17.60) = 95.708% kept QD1 LEU 73 - HN GLN 30 3.92 +/- 0.52 43.685% * 5.2659% (0.06 3.48 5.86) = 4.289% kept QD1 LEU 63 - HN LYS+ 99 9.96 +/- 0.63 0.155% * 0.4612% (0.87 0.02 0.02) = 0.001% QD1 LEU 73 - HN LYS+ 99 11.18 +/- 0.71 0.091% * 0.4612% (0.87 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 9.77 +/- 0.88 0.193% * 0.1478% (0.28 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 99 14.26 +/- 0.55 0.018% * 0.5305% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 30 11.30 +/- 2.99 0.129% * 0.0346% (0.07 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 18.56 +/- 3.11 0.005% * 0.5269% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 18.78 +/- 3.64 0.005% * 0.2186% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.36 +/- 0.50 0.017% * 0.0303% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.64 +/- 0.39 0.011% * 0.0303% (0.06 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 14.65 +/- 2.67 0.023% * 0.0144% (0.03 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.36 +/- 0.71 0.012% * 0.0097% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 19.41 +/- 0.55 0.003% * 0.0349% (0.07 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.04, residual support = 10.9: HB3 PHE 97 - HN LEU 98 3.72 +/- 0.07 99.373% * 97.5490% (0.65 4.04 10.90) = 99.996% kept HB2 GLU- 100 - HN LEU 98 8.94 +/- 0.40 0.534% * 0.6698% (0.90 0.02 0.02) = 0.004% QG GLN 32 - HN LEU 98 12.96 +/- 0.93 0.064% * 0.3930% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 17.37 +/- 1.38 0.011% * 0.6239% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 17.36 +/- 0.39 0.010% * 0.5981% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 17.90 +/- 0.46 0.008% * 0.1663% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.678, support = 4.09, residual support = 29.6: HB VAL 41 - HN LEU 98 4.22 +/- 1.21 62.938% * 62.1293% (0.65 4.60 29.94) = 79.373% kept HG12 ILE 103 - HN LEU 98 5.08 +/- 0.40 28.591% * 35.4936% (0.80 2.13 28.57) = 20.599% kept HB ILE 103 - HN LEU 98 7.12 +/- 0.14 2.693% * 0.2195% (0.53 0.02 28.57) = 0.012% HB3 ASP- 105 - HN LEU 98 7.09 +/- 0.20 2.522% * 0.1870% (0.45 0.02 4.58) = 0.010% QB LYS+ 106 - HN LEU 98 7.04 +/- 0.32 2.906% * 0.0826% (0.20 0.02 0.02) = 0.005% QB LYS+ 33 - HN LEU 98 11.63 +/- 0.49 0.157% * 0.1423% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 14.48 +/- 1.18 0.044% * 0.4089% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.38 +/- 0.59 0.095% * 0.1870% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 15.14 +/- 0.97 0.030% * 0.2362% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 20.53 +/- 1.07 0.004% * 0.4089% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.04 +/- 0.33 0.013% * 0.0929% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 22.68 +/- 0.76 0.002% * 0.2031% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 22.12 +/- 1.51 0.003% * 0.0929% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 24.94 +/- 0.43 0.001% * 0.1160% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 1 structures by 0.19 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.06, residual support = 79.8: O QB LEU 98 - HN LEU 98 2.79 +/- 0.25 96.685% * 97.0539% (0.84 5.06 79.78) = 99.997% kept HB VAL 42 - HN LEU 98 5.24 +/- 0.58 3.151% * 0.0805% (0.18 0.02 0.68) = 0.003% HD3 LYS+ 121 - HN LEU 98 10.57 +/- 1.54 0.055% * 0.4585% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 9.80 +/- 0.57 0.057% * 0.1023% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 12.97 +/- 1.49 0.014% * 0.2973% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.87 +/- 0.38 0.005% * 0.4555% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.51 +/- 0.59 0.014% * 0.1023% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 14.94 +/- 0.25 0.005% * 0.2602% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.70 +/- 0.54 0.008% * 0.1567% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 19.48 +/- 3.48 0.001% * 0.4504% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 18.10 +/- 4.31 0.002% * 0.2418% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 19.52 +/- 2.22 0.001% * 0.2602% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 16.89 +/- 0.58 0.002% * 0.0805% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.66, residual support = 9.89: QD2 LEU 40 - HN LEU 98 2.66 +/- 0.49 96.270% * 98.3456% (0.97 4.66 9.89) = 99.991% kept QG2 ILE 103 - HN LEU 98 5.95 +/- 0.30 1.244% * 0.3797% (0.87 0.02 28.57) = 0.005% QD1 ILE 103 - HN LEU 98 5.76 +/- 0.70 1.955% * 0.0866% (0.20 0.02 28.57) = 0.002% QD1 LEU 67 - HN LEU 98 7.46 +/- 1.16 0.397% * 0.4141% (0.95 0.02 0.02) = 0.002% QD2 LEU 71 - HN LEU 98 8.61 +/- 0.31 0.121% * 0.1217% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 13.53 +/- 0.86 0.009% * 0.3178% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.74 +/- 0.42 0.003% * 0.3345% (0.76 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.336, support = 4.34, residual support = 64.3: QD1 LEU 98 - HN LEU 98 4.00 +/- 0.83 40.045% * 57.4386% (0.38 4.82 79.78) = 70.715% kept QG1 VAL 41 - HN LEU 98 3.77 +/- 0.23 48.698% * 17.2297% (0.15 3.52 29.94) = 25.796% kept QD2 LEU 104 - HN LEU 98 5.65 +/- 0.43 4.576% * 22.2989% (0.99 0.71 6.20) = 3.137% kept QG1 VAL 43 - HN LEU 98 5.53 +/- 0.82 6.498% * 1.7530% (0.28 0.20 0.02) = 0.350% QD1 ILE 19 - HN LEU 98 11.43 +/- 0.97 0.079% * 0.5859% (0.92 0.02 0.02) = 0.001% QG2 VAL 18 - HN LEU 98 11.04 +/- 0.64 0.088% * 0.3090% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 98 14.50 +/- 0.51 0.016% * 0.3850% (0.61 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.214, support = 4.61, residual support = 55.4: QD2 LEU 98 - HN LEU 98 3.42 +/- 0.67 62.789% * 29.5728% (0.15 4.68 79.78) = 51.657% kept QG2 VAL 41 - HN LEU 98 4.11 +/- 0.66 31.874% * 52.9479% (0.28 4.65 29.94) = 46.951% kept QD1 LEU 104 - HN LEU 98 5.64 +/- 0.18 3.404% * 14.3042% (0.31 1.13 6.20) = 1.354% kept QD1 LEU 63 - HN LEU 98 7.31 +/- 0.54 0.863% * 0.7348% (0.90 0.02 0.02) = 0.018% QD2 LEU 63 - HN LEU 98 7.70 +/- 0.85 0.603% * 0.6843% (0.84 0.02 0.02) = 0.011% QD1 LEU 73 - HN LEU 98 8.22 +/- 0.65 0.414% * 0.7348% (0.90 0.02 0.02) = 0.008% QD2 LEU 115 - HN LEU 98 12.10 +/- 0.52 0.035% * 0.4638% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 15.64 +/- 2.96 0.010% * 0.4310% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 16.56 +/- 3.48 0.008% * 0.1264% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.99, 8.40, 123.79 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.84, residual support = 62.6: O HB2 PHE 97 - HN PHE 97 2.57 +/- 0.20 99.249% * 98.7252% (0.95 4.84 62.60) = 99.998% kept QE LYS+ 106 - HN PHE 97 6.12 +/- 0.42 0.612% * 0.2270% (0.53 0.02 11.11) = 0.001% QE LYS+ 99 - HN PHE 97 9.27 +/- 0.66 0.050% * 0.2617% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.69 +/- 0.96 0.059% * 0.0756% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 12.54 +/- 0.67 0.009% * 0.4163% (0.97 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 11.36 +/- 1.29 0.018% * 0.1472% (0.34 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.52 +/- 1.06 0.002% * 0.1472% (0.34 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.63, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.6, residual support = 45.7: HG2 MET 96 - HN PHE 97 3.40 +/- 0.55 99.970% * 99.4690% (0.73 5.60 45.72) = 100.000% kept HB2 PRO 52 - HN PHE 97 17.62 +/- 0.95 0.007% * 0.4090% (0.84 0.02 0.02) = 0.000% HB2 ASP- 62 - HN PHE 97 14.51 +/- 0.54 0.023% * 0.1221% (0.25 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.19, residual support = 62.6: O HB3 PHE 97 - HN PHE 97 3.63 +/- 0.16 97.484% * 96.5061% (0.34 5.19 62.60) = 99.991% kept HB VAL 107 - HN PHE 97 6.78 +/- 0.17 2.391% * 0.3032% (0.28 0.02 2.48) = 0.008% HB2 GLU- 100 - HN PHE 97 12.21 +/- 0.56 0.072% * 0.6613% (0.61 0.02 0.02) = 0.001% QG GLN 32 - HN PHE 97 15.68 +/- 1.01 0.018% * 0.9107% (0.84 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 16.74 +/- 1.30 0.012% * 1.0879% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 14.72 +/- 0.26 0.023% * 0.5307% (0.49 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.52, support = 5.24, residual support = 50.3: HB2 MET 96 - HN PHE 97 4.09 +/- 0.13 79.332% * 35.2413% (0.31 6.07 45.72) = 68.474% kept HB2 ASP- 105 - HN PHE 97 5.15 +/- 0.17 20.331% * 63.3066% (0.98 3.44 60.21) = 31.524% kept HG12 ILE 119 - HN PHE 97 11.26 +/- 0.64 0.201% * 0.1545% (0.41 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 12.83 +/- 0.60 0.087% * 0.2873% (0.76 0.02 0.02) = 0.001% HG3 MET 92 - HN PHE 97 16.42 +/- 1.16 0.022% * 0.3371% (0.90 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 17.87 +/- 0.67 0.012% * 0.3010% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 18.26 +/- 0.37 0.010% * 0.3140% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 20.75 +/- 0.75 0.005% * 0.0580% (0.15 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 45.7: HB3 MET 96 - HN PHE 97 4.38 +/- 0.10 99.564% * 91.3872% (0.15 6.07 45.72) = 99.994% kept HB3 GLN 30 - HN PHE 97 13.39 +/- 0.59 0.128% * 1.4160% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 14.76 +/- 0.47 0.071% * 1.6915% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 13.33 +/- 0.67 0.132% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 14.97 +/- 1.18 0.071% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 17.67 +/- 0.49 0.024% * 1.9115% (0.98 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 97 21.23 +/- 2.12 0.010% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.61 +/- 2.70 0.001% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.16 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 1.04, residual support = 0.984: QG2 ILE 103 - HN PHE 97 4.12 +/- 0.35 82.493% * 41.4266% (0.61 1.02 0.79) = 79.481% kept QD2 LEU 40 - HN PHE 97 5.61 +/- 0.47 15.912% * 55.3583% (0.76 1.09 1.76) = 20.487% kept QD1 LEU 67 - HN PHE 97 8.82 +/- 1.22 1.160% * 0.9695% (0.73 0.02 0.02) = 0.026% HB VAL 75 - HN PHE 97 12.54 +/- 0.90 0.126% * 1.2629% (0.95 0.02 0.02) = 0.004% QD1 ILE 119 - HN PHE 97 10.80 +/- 0.46 0.276% * 0.3329% (0.25 0.02 0.02) = 0.002% HG3 LYS+ 74 - HN PHE 97 15.36 +/- 0.37 0.033% * 0.6498% (0.49 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.03 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 3.42 +/- 0.23 99.959% * 95.7142% (0.24 4.00 11.99) = 100.000% kept HG2 GLU- 25 - HN MET 96 17.60 +/- 0.92 0.006% * 1.8830% (0.93 0.02 0.02) = 0.000% HG3 GLN 116 - HN MET 96 15.63 +/- 0.38 0.012% * 0.9351% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.69 +/- 0.34 0.017% * 0.3802% (0.19 0.02 0.02) = 0.000% HB3 TRP 87 - HN MET 96 18.52 +/- 1.95 0.005% * 1.0876% (0.54 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 720 (2.21, 9.32, 123.66 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 4.06, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.71 +/- 0.10 99.785% * 98.0854% (0.94 4.06 115.54) = 99.999% kept HB2 ASP- 105 - HN MET 96 7.93 +/- 0.25 0.169% * 0.2171% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 10.92 +/- 0.37 0.025% * 0.3517% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 14.13 +/- 0.43 0.005% * 0.3327% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.82 +/- 0.64 0.004% * 0.3133% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.64 +/- 0.78 0.003% * 0.3702% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.60 +/- 1.17 0.008% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 17.30 +/- 0.89 0.002% * 0.2548% (0.50 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 721 (1.94, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 3.97, residual support = 115.5: O HB3 MET 96 - HN MET 96 2.81 +/- 0.12 99.926% * 97.5401% (0.57 3.97 115.54) = 100.000% kept HB2 LEU 40 - HN MET 96 11.20 +/- 0.51 0.027% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.91 +/- 1.09 0.022% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 11.56 +/- 0.51 0.021% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 16.61 +/- 0.52 0.002% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 19.60 +/- 2.25 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 28.40 +/- 2.85 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.54 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 3.68 +/- 0.20 99.198% * 76.2797% (0.19 1.50 16.41) = 99.964% kept HB2 LEU 71 - HN MET 96 9.61 +/- 0.46 0.341% * 4.4580% (0.82 0.02 0.02) = 0.020% HG2 PRO 93 - HN MET 96 10.71 +/- 0.32 0.171% * 2.5016% (0.46 0.02 0.02) = 0.006% QB LYS+ 102 - HN MET 96 12.37 +/- 0.30 0.073% * 3.7319% (0.69 0.02 0.02) = 0.004% QB LYS+ 65 - HN MET 96 13.53 +/- 0.40 0.043% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 12.03 +/- 0.53 0.087% * 1.4289% (0.26 0.02 0.02) = 0.002% QB LYS+ 66 - HN MET 96 12.72 +/- 0.50 0.064% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.20 +/- 0.39 0.014% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 18.02 +/- 1.38 0.008% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.45, residual support = 1.75: QG2 THR 94 - HN MET 96 4.29 +/- 0.15 99.339% * 95.1846% (0.85 1.45 1.75) = 99.992% kept HB3 LEU 71 - HN MET 96 10.88 +/- 0.53 0.400% * 1.3828% (0.89 0.02 0.02) = 0.006% HD2 LYS+ 112 - HN MET 96 15.30 +/- 1.18 0.057% * 1.4328% (0.93 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 15.02 +/- 0.93 0.061% * 1.2680% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.19 +/- 0.52 0.122% * 0.4064% (0.26 0.02 0.02) = 0.001% HG12 ILE 89 - HN MET 96 17.84 +/- 1.58 0.022% * 0.3254% (0.21 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 4.18 +/- 0.71 94.991% * 96.6032% (0.76 2.96 16.41) = 99.964% kept QG2 VAL 18 - HN MET 96 8.88 +/- 0.69 1.455% * 0.7874% (0.91 0.02 0.02) = 0.012% QG1 VAL 41 - HN MET 96 8.43 +/- 0.24 1.916% * 0.4949% (0.57 0.02 0.02) = 0.010% QG2 THR 46 - HN MET 96 9.80 +/- 0.41 0.742% * 0.8141% (0.94 0.02 0.02) = 0.007% QD2 LEU 104 - HN MET 96 10.14 +/- 0.35 0.610% * 0.5925% (0.69 0.02 0.02) = 0.004% QD1 ILE 19 - HN MET 96 11.64 +/- 0.62 0.285% * 0.7078% (0.82 0.02 0.02) = 0.002% Distance limit 4.54 A violated in 0 structures by 0.06 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.732, support = 0.0197, residual support = 0.0546: QD1 LEU 63 - HN MET 96 5.62 +/- 0.31 37.920% * 19.4267% (0.85 0.02 0.02) = 59.258% kept QD1 LEU 73 - HN MET 96 7.48 +/- 0.73 8.369% * 19.4267% (0.85 0.02 0.02) = 13.078% kept QD2 LEU 63 - HN MET 96 7.50 +/- 0.47 6.784% * 18.0932% (0.79 0.02 0.02) = 9.874% kept QD2 LEU 98 - HN MET 96 6.26 +/- 1.17 28.470% * 3.3423% (0.15 0.02 0.48) = 7.654% kept QG2 VAL 41 - HN MET 96 6.79 +/- 0.57 14.146% * 6.0227% (0.26 0.02 0.02) = 6.853% kept QD2 LEU 115 - HN MET 96 9.15 +/- 0.38 2.019% * 12.2638% (0.54 0.02 0.02) = 1.992% kept QD1 LEU 104 - HN MET 96 10.05 +/- 0.21 1.138% * 6.6858% (0.29 0.02 0.02) = 0.612% QD2 LEU 80 - HN MET 96 12.22 +/- 2.62 0.569% * 11.3966% (0.50 0.02 0.02) = 0.521% QD1 LEU 80 - HN MET 96 12.99 +/- 3.23 0.586% * 3.3423% (0.15 0.02 0.02) = 0.158% Distance limit 4.47 A violated in 1 structures by 0.29 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN MET 96 8.23 +/- 0.67 82.572% * 9.7622% (0.13 0.02 0.02) = 52.689% kept QG2 VAL 83 - HN MET 96 12.13 +/- 2.54 11.838% * 35.1112% (0.46 0.02 0.02) = 27.168% kept QD1 ILE 89 - HN MET 96 13.36 +/- 1.63 5.590% * 55.1266% (0.72 0.02 0.02) = 20.143% kept Distance limit 4.33 A violated in 20 structures by 3.63 A, eliminated. Peak unassigned. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.87, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.35 +/- 0.18 100.000% *100.0000% (0.87 3.87 73.53) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.51 +/- 0.14 99.958% * 99.3268% (0.98 4.20 73.53) = 100.000% kept HG2 GLN 116 - HN PHE 95 13.05 +/- 0.30 0.039% * 0.4567% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 20.13 +/- 1.11 0.003% * 0.2165% (0.45 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.24, residual support = 45.6: HB VAL 107 - HN PHE 95 3.88 +/- 0.25 96.866% * 98.3871% (0.99 3.24 45.59) = 99.986% kept HB3 PHE 45 - HN PHE 95 7.31 +/- 0.49 2.787% * 0.4206% (0.69 0.02 1.89) = 0.012% QE LYS+ 112 - HN PHE 95 10.49 +/- 0.60 0.291% * 0.4206% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 14.41 +/- 0.92 0.045% * 0.2298% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 19.37 +/- 1.02 0.007% * 0.4206% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 21.44 +/- 0.66 0.004% * 0.1212% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 4.12, residual support = 15.3: QG2 THR 94 - HN PHE 95 2.53 +/- 0.36 89.071% * 79.0903% (0.87 4.11 14.42) = 97.033% kept QG2 VAL 107 - HN PHE 95 3.82 +/- 0.31 10.855% * 19.8436% (0.20 4.52 45.59) = 2.967% kept HG13 ILE 103 - HN PHE 95 9.13 +/- 0.36 0.049% * 0.2693% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.04 +/- 0.91 0.012% * 0.3982% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 12.63 +/- 1.36 0.009% * 0.2161% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 15.23 +/- 0.52 0.002% * 0.1825% (0.41 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.70 +/- 0.10 99.869% * 93.8033% (0.65 3.08 25.32) = 99.999% kept HD2 PRO 52 - HN THR 94 8.88 +/- 0.46 0.084% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.36 +/- 0.66 0.019% * 0.7197% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.29 +/- 0.39 0.012% * 0.4584% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 15.78 +/- 1.11 0.003% * 0.9089% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.72 +/- 0.51 0.006% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.75 +/- 0.50 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.27 +/- 0.43 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.03 +/- 0.38 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.49 +/- 0.68 0.001% * 0.9089% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 16.10 +/- 0.68 0.002% * 0.1649% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.02 +/- 0.81 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.2: HB2 PHE 45 - HN THR 94 2.12 +/- 0.28 99.989% * 98.8926% (0.95 2.96 27.21) = 100.000% kept QE LYS+ 111 - HN THR 94 10.96 +/- 0.24 0.007% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 11.88 +/- 0.97 0.004% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 1.5, residual support = 27.2: HB3 PHE 45 - HN THR 94 3.64 +/- 0.41 97.636% * 91.6934% (0.57 1.50 27.21) = 99.986% kept HB VAL 107 - HN THR 94 7.37 +/- 0.25 1.788% * 0.4274% (0.20 0.02 0.02) = 0.009% QE LYS+ 112 - HN THR 94 10.96 +/- 0.87 0.190% * 1.2226% (0.57 0.02 0.02) = 0.003% HG3 MET 96 - HN THR 94 9.95 +/- 0.47 0.324% * 0.6004% (0.28 0.02 1.75) = 0.002% HB3 ASP- 62 - HN THR 94 14.28 +/- 0.60 0.036% * 1.4833% (0.69 0.02 0.02) = 0.001% HB3 ASP- 86 - HN THR 94 15.91 +/- 2.07 0.021% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 94 20.77 +/- 0.51 0.003% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.48 +/- 1.33 0.001% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 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 = 4.38, residual support = 15.7: O HB2 PRO 93 - HN THR 94 3.89 +/- 0.21 91.931% * 97.8316% (0.98 4.38 15.66) = 99.975% kept HB VAL 108 - HN THR 94 6.51 +/- 0.83 6.046% * 0.3132% (0.69 0.02 0.02) = 0.021% HG3 PRO 52 - HN THR 94 8.02 +/- 1.15 1.727% * 0.1874% (0.41 0.02 0.02) = 0.004% HB2 ARG+ 54 - HN THR 94 12.38 +/- 0.91 0.106% * 0.3484% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.09 +/- 0.82 0.115% * 0.1874% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.40 +/- 0.67 0.038% * 0.2044% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.33 +/- 0.69 0.018% * 0.2044% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.31 +/- 0.92 0.013% * 0.0902% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 22.93 +/- 2.44 0.003% * 0.2219% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.51 +/- 0.35 0.003% * 0.1711% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 32.13 +/- 2.67 0.000% * 0.2399% (0.53 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.889, support = 2.84, residual support = 15.4: O HB3 PRO 93 - HN THR 94 3.53 +/- 0.30 93.567% * 71.7344% (0.90 2.86 15.66) = 98.059% kept HB3 ASP- 44 - HN THR 94 6.03 +/- 0.62 5.554% * 23.8727% (0.49 1.76 0.02) = 1.937% kept QB ALA 84 - HN THR 94 10.64 +/- 0.82 0.151% * 0.4844% (0.87 0.02 0.02) = 0.001% HB3 LEU 73 - HN THR 94 10.34 +/- 1.05 0.185% * 0.3612% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN THR 94 11.64 +/- 0.33 0.079% * 0.4844% (0.87 0.02 0.02) = 0.001% HB3 LEU 80 - HN THR 94 10.96 +/- 2.30 0.190% * 0.1553% (0.28 0.02 0.02) = 0.000% HB VAL 42 - HN THR 94 11.69 +/- 0.36 0.076% * 0.3162% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 12.69 +/- 0.54 0.050% * 0.4268% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.49 +/- 0.61 0.084% * 0.2096% (0.38 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 13.77 +/- 1.50 0.036% * 0.4268% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.19 +/- 1.11 0.008% * 0.3162% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 18.93 +/- 0.79 0.004% * 0.3612% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.46 +/- 1.35 0.003% * 0.3836% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.00 +/- 0.75 0.008% * 0.0978% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 20.74 +/- 0.82 0.003% * 0.2718% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 23.94 +/- 2.57 0.002% * 0.0978% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.52, residual support = 25.3: QG2 THR 94 - HN THR 94 3.78 +/- 0.09 99.491% * 94.3568% (0.34 3.52 25.32) = 99.994% kept HG3 LYS+ 111 - HN THR 94 10.22 +/- 0.50 0.271% * 1.3132% (0.84 0.02 0.02) = 0.004% HG12 ILE 89 - HN THR 94 12.91 +/- 1.19 0.072% * 1.2015% (0.76 0.02 0.02) = 0.001% HD2 LYS+ 112 - HN THR 94 13.56 +/- 1.40 0.064% * 1.1417% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.04 +/- 1.04 0.072% * 0.4853% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.29 +/- 0.67 0.016% * 1.2589% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 16.94 +/- 0.57 0.013% * 0.2426% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.859, support = 0.02, residual support = 0.02: QG2 ILE 89 - HN THR 94 8.03 +/- 0.87 82.497% * 76.3346% (0.90 0.02 0.02) = 93.828% kept QG1 VAL 83 - HN THR 94 10.76 +/- 2.21 17.503% * 23.6654% (0.28 0.02 0.02) = 6.172% kept Distance limit 4.42 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.173, support = 3.88, residual support = 60.4: HG3 MET 92 - HN MET 92 3.92 +/- 0.23 95.783% * 40.3551% (0.14 4.04 63.69) = 94.903% kept QG GLN 90 - HN MET 92 7.14 +/- 0.64 4.002% * 51.8002% (0.87 0.81 0.02) = 5.089% kept HB2 ASP- 44 - HN MET 92 11.61 +/- 0.95 0.177% * 1.4458% (0.98 0.02 0.02) = 0.006% HB3 PHE 72 - HN MET 92 16.58 +/- 0.68 0.018% * 1.3616% (0.92 0.02 0.02) = 0.001% HG12 ILE 119 - HN MET 92 17.83 +/- 0.54 0.012% * 0.7760% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 23.55 +/- 1.07 0.002% * 1.4750% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 24.28 +/- 2.11 0.002% * 1.4234% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 21.51 +/- 1.09 0.004% * 0.2919% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 32.06 +/- 3.01 0.000% * 1.0710% (0.73 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 63.7: O HB2 MET 92 - HN MET 92 2.72 +/- 0.27 99.097% * 97.6996% (1.00 3.94 63.69) = 99.999% kept HB3 GLN 90 - HN MET 92 6.42 +/- 0.33 0.666% * 0.0871% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.76 +/- 0.56 0.063% * 0.3218% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 10.38 +/- 1.66 0.157% * 0.1107% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 12.28 +/- 0.41 0.013% * 0.1240% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.31 +/- 0.92 0.002% * 0.4800% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 19.22 +/- 1.24 0.001% * 0.4705% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 28.41 +/- 1.96 0.000% * 0.3983% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 22.26 +/- 1.11 0.000% * 0.0673% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 27.19 +/- 2.39 0.000% * 0.0871% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 35.90 +/- 3.79 0.000% * 0.1535% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 4.2, residual support = 62.9: O HB3 MET 92 - HN MET 92 3.66 +/- 0.16 90.834% * 77.3145% (0.57 4.21 63.69) = 98.817% kept HG3 PRO 93 - HN MET 92 6.21 +/- 0.36 4.257% * 19.5234% (0.20 3.04 1.02) = 1.169% kept HB ILE 89 - HN MET 92 6.42 +/- 1.08 4.455% * 0.1617% (0.25 0.02 0.02) = 0.010% QG1 ILE 56 - HN MET 92 9.21 +/- 0.30 0.368% * 0.4955% (0.76 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 13.89 +/- 0.73 0.032% * 0.5814% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 14.40 +/- 0.84 0.026% * 0.4708% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 14.60 +/- 0.81 0.024% * 0.2907% (0.45 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 22.80 +/- 0.54 0.002% * 0.5985% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 23.68 +/- 0.62 0.001% * 0.4194% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.21 +/- 0.81 0.001% * 0.1443% (0.22 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.55, residual support = 14.2: QB ALA 91 - HN MET 92 3.25 +/- 0.19 98.986% * 96.7014% (1.00 3.55 14.21) = 99.996% kept QG2 ILE 56 - HN MET 92 7.35 +/- 0.56 0.891% * 0.3749% (0.69 0.02 0.02) = 0.003% HG2 LYS+ 74 - HN MET 92 10.77 +/- 0.93 0.094% * 0.3530% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 13.53 +/- 0.54 0.021% * 0.1080% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 20.15 +/- 0.91 0.002% * 0.4734% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 18.60 +/- 0.79 0.003% * 0.2656% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.10 +/- 0.75 0.001% * 0.5445% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 21.78 +/- 0.63 0.001% * 0.3310% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 25.71 +/- 0.71 0.000% * 0.3749% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 28.74 +/- 2.35 0.000% * 0.4734% (0.87 0.02 0.02) = 0.000% Distance limit 3.42 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 = 7.85: HA ILE 89 - HN ALA 91 4.19 +/- 0.15 99.657% * 96.2003% (0.61 2.49 7.85) = 99.999% kept HB3 SER 82 - HN ALA 91 13.27 +/- 0.49 0.105% * 0.2232% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN ALA 91 20.02 +/- 0.36 0.009% * 1.2055% (0.95 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.37 +/- 1.05 0.047% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 15.67 +/- 1.63 0.043% * 0.0706% (0.06 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 14.63 +/- 3.32 0.095% * 0.0276% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 18.17 +/- 2.37 0.029% * 0.0647% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 20.25 +/- 1.12 0.008% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 21.71 +/- 0.75 0.005% * 0.1490% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 30.99 +/- 1.12 0.001% * 0.7729% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 29.43 +/- 1.12 0.001% * 0.5713% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 30.53 +/- 1.81 0.001% * 0.5239% (0.41 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.28 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.96, residual support = 33.0: HB2 GLN 90 - HN ALA 91 3.54 +/- 0.56 76.501% * 98.1051% (0.73 4.96 33.02) = 99.990% kept HG3 GLU- 29 - HN TRP 27 5.50 +/- 0.57 6.714% * 0.0604% (0.11 0.02 0.02) = 0.005% HB2 GLU- 25 - HN TRP 27 4.95 +/- 0.11 12.303% * 0.0133% (0.02 0.02 0.12) = 0.002% HB3 GLU- 29 - HN TRP 27 6.32 +/- 0.75 4.031% * 0.0354% (0.07 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ALA 91 11.28 +/- 0.74 0.123% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN TRP 27 9.48 +/- 2.08 0.283% * 0.0133% (0.02 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.25 +/- 0.34 0.033% * 0.0168% (0.03 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 24.53 +/- 0.61 0.001% * 0.4889% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 18.51 +/- 1.67 0.005% * 0.0637% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 20.97 +/- 0.98 0.003% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 25.52 +/- 1.19 0.001% * 0.2868% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 21.17 +/- 1.46 0.002% * 0.0489% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 32.52 +/- 1.90 0.000% * 0.5156% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 28.96 +/- 0.77 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.07 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 33.0: HB3 GLN 90 - HN ALA 91 2.97 +/- 0.68 90.569% * 96.1672% (0.99 4.96 33.02) = 99.995% kept HB2 MET 92 - HN ALA 91 5.20 +/- 0.72 4.091% * 0.0604% (0.15 0.02 14.21) = 0.003% QB LYS+ 81 - HN ALA 91 9.61 +/- 1.10 0.265% * 0.3778% (0.97 0.02 0.02) = 0.001% HB3 GLN 30 - HN TRP 27 5.71 +/- 0.41 4.474% * 0.0121% (0.03 0.02 0.02) = 0.001% HB3 PRO 52 - HN ALA 91 8.51 +/- 1.34 0.382% * 0.0976% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 13.48 +/- 0.93 0.019% * 0.3778% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.50 +/- 0.54 0.026% * 0.2216% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.75 +/- 0.73 0.121% * 0.0484% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 91 15.34 +/- 0.40 0.009% * 0.3703% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 15.07 +/- 0.71 0.012% * 0.0458% (0.12 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 14.04 +/- 2.25 0.010% * 0.0467% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 22.44 +/- 0.34 0.001% * 0.3837% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 23.19 +/- 0.57 0.001% * 0.3703% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 17.70 +/- 1.15 0.005% * 0.0458% (0.12 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 25.34 +/- 0.89 0.000% * 0.3915% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 20.22 +/- 0.78 0.002% * 0.0474% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 22.57 +/- 0.91 0.001% * 0.0976% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 18.49 +/- 1.67 0.003% * 0.0199% (0.05 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 20.06 +/- 0.69 0.002% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 21.14 +/- 1.16 0.001% * 0.0479% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.63 +/- 0.53 0.001% * 0.0447% (0.11 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 31.54 +/- 0.56 0.000% * 0.3614% (0.92 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 22.78 +/- 1.17 0.001% * 0.0467% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 27.56 +/- 1.14 0.000% * 0.0976% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 17.15 +/- 1.24 0.003% * 0.0075% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 32.22 +/- 1.86 0.000% * 0.1609% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 21.90 +/- 1.15 0.001% * 0.0121% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 25.81 +/- 1.30 0.000% * 0.0121% (0.03 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 2 structures by 0.10 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 14.3: O QB ALA 91 - HN ALA 91 2.58 +/- 0.21 98.327% * 96.2090% (0.92 3.62 14.31) = 99.999% kept QG2 THR 23 - HN TRP 27 5.45 +/- 0.60 1.508% * 0.0293% (0.05 0.02 1.98) = 0.000% QG2 ILE 56 - HN ALA 91 9.95 +/- 0.50 0.034% * 0.5320% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.47 +/- 0.48 0.045% * 0.0544% (0.09 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.48 +/- 0.49 0.025% * 0.0432% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 13.82 +/- 0.40 0.005% * 0.2163% (0.38 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 14.95 +/- 0.85 0.003% * 0.2369% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 10.89 +/- 0.50 0.021% * 0.0267% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.01 +/- 1.29 0.019% * 0.0243% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.78 +/- 1.32 0.005% * 0.0657% (0.11 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 14.88 +/- 0.62 0.003% * 0.0657% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 15.38 +/- 0.54 0.002% * 0.0657% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 21.68 +/- 0.61 0.000% * 0.4404% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 17.78 +/- 1.81 0.001% * 0.0710% (0.12 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 24.28 +/- 0.80 0.000% * 0.5320% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 23.54 +/- 0.59 0.000% * 0.3495% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 25.45 +/- 0.70 0.000% * 0.1966% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 32.47 +/- 2.15 0.000% * 0.5750% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.97 +/- 1.25 0.001% * 0.0293% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 29.57 +/- 0.67 0.000% * 0.2369% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.48, 6.80, 112.00 ppm): 8 chemical-shift based assignments, quality = 0.284, support = 0.0199, residual support = 0.0199: HG2 GLU- 36 - HE22 GLN 32 7.42 +/- 1.11 84.555% * 7.7282% (0.20 0.02 0.02) = 70.234% kept HB3 TRP 87 - HE22 GLN 90 10.62 +/- 1.27 14.564% * 18.6359% (0.49 0.02 0.02) = 29.172% kept HG3 MET 96 - HE22 GLN 32 18.09 +/- 1.75 0.717% * 4.5337% (0.12 0.02 0.02) = 0.349% HG3 MET 96 - HE22 GLN 90 24.28 +/- 1.00 0.083% * 11.8170% (0.31 0.02 0.02) = 0.106% HG3 GLN 116 - HE22 GLN 90 26.80 +/- 1.24 0.043% * 21.6759% (0.57 0.02 0.02) = 0.099% HB3 TRP 87 - HE22 GLN 32 30.88 +/- 2.20 0.022% * 7.1499% (0.19 0.02 0.02) = 0.017% HG2 GLU- 36 - HE22 GLN 90 38.09 +/- 2.48 0.007% * 20.1433% (0.53 0.02 0.02) = 0.014% HG3 GLN 116 - HE22 GLN 32 34.79 +/- 1.51 0.010% * 8.3162% (0.22 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 17 structures by 1.66 A, eliminated. Peak unassigned. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 160.0: O HA LYS+ 102 - HN LYS+ 102 2.92 +/- 0.01 99.988% * 96.9753% (0.18 5.16 159.99) = 100.000% kept HA LEU 71 - HN LYS+ 102 13.43 +/- 0.86 0.011% * 0.8826% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 21.15 +/- 0.85 0.001% * 2.1421% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.13, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.35 +/- 0.20 99.836% * 96.2298% (0.61 3.13 12.53) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.64 +/- 1.20 0.123% * 0.4163% (0.41 0.02 0.02) = 0.001% HA ASN 28 - HN LYS+ 102 13.88 +/- 1.14 0.023% * 0.2525% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 19.65 +/- 1.07 0.003% * 1.0037% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 18.87 +/- 0.63 0.003% * 0.7739% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 17.44 +/- 0.39 0.005% * 0.2816% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 19.96 +/- 0.84 0.002% * 0.3126% (0.31 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 19.12 +/- 1.24 0.003% * 0.1563% (0.15 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 23.82 +/- 0.41 0.001% * 0.5733% (0.57 0.02 0.02) = 0.000% Distance limit 4.09 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 3.17 +/- 0.43 99.993% * 97.9831% (0.28 3.13 12.53) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 16.92 +/- 1.17 0.006% * 1.0085% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.27 +/- 0.29 0.001% * 1.0085% (0.45 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.807, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 16.13 +/- 0.80 22.369% * 12.0512% (0.84 0.02 0.02) = 25.638% kept QB GLU- 15 - HN LYS+ 102 16.87 +/- 1.67 18.314% * 13.6482% (0.95 0.02 0.02) = 23.772% kept HB ILE 19 - HN LYS+ 102 17.19 +/- 0.85 14.944% * 11.0262% (0.76 0.02 0.02) = 15.671% kept HG2 PRO 68 - HN LYS+ 102 19.01 +/- 1.65 9.301% * 9.9106% (0.69 0.02 0.02) = 8.767% kept HG3 GLN 30 - HN LYS+ 102 16.87 +/- 1.00 16.925% * 3.5976% (0.25 0.02 0.02) = 5.791% kept HB3 PRO 68 - HN LYS+ 102 19.52 +/- 0.83 6.891% * 8.7509% (0.61 0.02 0.02) = 5.735% kept HB3 GLU- 25 - HN LYS+ 102 21.57 +/- 1.18 3.858% * 14.4279% (1.00 0.02 0.02) = 5.294% kept HB2 LYS+ 111 - HN LYS+ 102 21.43 +/- 0.82 4.069% * 12.9393% (0.90 0.02 0.02) = 5.008% kept HB2 GLN 17 - HN LYS+ 102 22.02 +/- 0.76 3.330% * 13.6482% (0.95 0.02 0.02) = 4.322% kept Distance limit 4.34 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.67, residual support = 160.0: O QB LYS+ 102 - HN LYS+ 102 2.49 +/- 0.21 99.180% * 97.6620% (0.98 4.67 159.99) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 6.15 +/- 0.42 0.544% * 0.1914% (0.45 0.02 22.33) = 0.001% HB VAL 41 - HN LYS+ 102 7.43 +/- 1.17 0.256% * 0.2590% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 11.00 +/- 1.08 0.017% * 0.3829% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 16.66 +/- 0.70 0.001% * 0.3419% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 19.63 +/- 0.57 0.000% * 0.3941% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.69 +/- 0.36 0.000% * 0.4185% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 18.39 +/- 1.02 0.001% * 0.0951% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 21.79 +/- 1.14 0.000% * 0.1602% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.34 +/- 1.14 0.000% * 0.0951% (0.22 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 3.92, residual support = 121.4: HG2 LYS+ 102 - HN LYS+ 102 3.57 +/- 0.51 63.118% * 59.6672% (0.28 4.40 159.99) = 75.560% kept QB LEU 98 - HN LYS+ 102 4.06 +/- 0.76 36.789% * 33.1095% (0.28 2.44 2.05) = 24.439% kept HD3 LYS+ 121 - HN LYS+ 102 13.20 +/- 1.37 0.039% * 0.5521% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 14.33 +/- 0.72 0.016% * 0.7452% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 13.77 +/- 1.51 0.021% * 0.3660% (0.38 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 17.95 +/- 1.58 0.004% * 0.9729% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.03 +/- 0.64 0.003% * 0.8745% (0.90 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.67 +/- 0.25 0.002% * 0.9729% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 18.45 +/- 0.77 0.003% * 0.5521% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 22.24 +/- 4.61 0.002% * 0.9665% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.89 +/- 0.71 0.002% * 0.5130% (0.53 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 23.75 +/- 3.79 0.001% * 0.7081% (0.73 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.02 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.456, support = 1.6, residual support = 1.32: QD1 LEU 98 - HN LYS+ 102 4.39 +/- 1.31 33.448% * 64.3282% (0.18 2.44 2.05) = 62.913% kept QD2 LEU 104 - HN LYS+ 102 3.82 +/- 0.42 49.729% * 25.1558% (0.95 0.18 0.10) = 36.577% kept QG1 VAL 41 - HN LYS+ 102 5.04 +/- 0.80 16.562% * 1.0259% (0.34 0.02 0.02) = 0.497% QG1 VAL 43 - HN LYS+ 102 9.83 +/- 1.03 0.233% * 1.5823% (0.53 0.02 0.02) = 0.011% QD1 ILE 19 - HN LYS+ 102 15.09 +/- 1.13 0.016% * 3.0008% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 16.26 +/- 0.68 0.009% * 2.2984% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.70 +/- 0.55 0.003% * 2.6087% (0.87 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.2, residual support = 37.0: O HA ILE 89 - HN GLN 90 2.24 +/- 0.04 99.996% * 98.6427% (0.61 6.20 37.00) = 100.000% kept HB3 SER 82 - HN GLN 90 12.39 +/- 0.36 0.004% * 0.0919% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 21.42 +/- 0.57 0.000% * 0.4963% (0.95 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 32.10 +/- 1.55 0.000% * 0.3182% (0.61 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 30.60 +/- 1.22 0.000% * 0.2352% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 31.94 +/- 2.02 0.000% * 0.2157% (0.41 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 6.04, residual support = 93.7: QG GLN 90 - HN GLN 90 2.93 +/- 0.66 84.322% * 91.2132% (0.90 6.11 95.09) = 98.576% kept HG3 MET 92 - HN GLN 90 5.04 +/- 1.54 15.671% * 7.0911% (0.61 0.70 0.02) = 1.424% kept HB2 ASP- 44 - HN GLN 90 16.93 +/- 1.05 0.004% * 0.2416% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 21.84 +/- 0.74 0.001% * 0.2779% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 22.85 +/- 0.77 0.001% * 0.3298% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 25.07 +/- 1.21 0.000% * 0.2416% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 22.14 +/- 0.62 0.001% * 0.0830% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 28.45 +/- 2.27 0.000% * 0.2543% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 28.07 +/- 1.18 0.000% * 0.2018% (0.61 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 36.23 +/- 3.27 0.000% * 0.0658% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 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 = 5.68, residual support = 95.1: O HB3 GLN 90 - HN GLN 90 2.95 +/- 0.41 97.222% * 96.9104% (0.92 5.68 95.09) = 99.995% kept HB2 MET 92 - HN GLN 90 5.95 +/- 1.04 2.535% * 0.1388% (0.38 0.02 0.02) = 0.004% QB LYS+ 81 - HN GLN 90 9.08 +/- 0.90 0.219% * 0.3569% (0.97 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 14.39 +/- 0.72 0.010% * 0.3208% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 15.60 +/- 0.97 0.007% * 0.2685% (0.73 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 90 16.01 +/- 0.63 0.005% * 0.3625% (0.98 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 23.53 +/- 0.59 0.000% * 0.2826% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 23.69 +/- 0.88 0.000% * 0.2540% (0.69 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 23.55 +/- 1.42 0.000% * 0.1946% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 26.23 +/- 1.36 0.000% * 0.3208% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 21.91 +/- 1.08 0.001% * 0.0823% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 33.22 +/- 2.04 0.000% * 0.2685% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 33.25 +/- 0.89 0.000% * 0.2392% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.05, residual support = 37.0: QG2 ILE 89 - HN GLN 90 2.56 +/- 0.27 100.000% *100.0000% (0.65 7.05 37.00) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.64, residual support = 37.0: QD1 ILE 89 - HN GLN 90 4.33 +/- 0.25 94.655% * 99.5267% (0.49 5.64 37.00) = 99.990% kept QG2 VAL 83 - HN GLN 90 7.17 +/- 0.49 5.173% * 0.1807% (0.25 0.02 0.02) = 0.010% QG2 VAL 75 - HN GLN 90 12.88 +/- 0.81 0.158% * 0.1807% (0.25 0.02 0.02) = 0.000% QG2 VAL 42 - HN GLN 90 18.99 +/- 0.81 0.015% * 0.1118% (0.15 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.13 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.87, residual support = 5.44: O HA ALA 88 - HN ILE 89 2.81 +/- 0.08 98.107% * 96.9867% (0.99 3.87 5.44) = 99.998% kept QB SER 85 - HN ILE 89 5.58 +/- 0.38 1.812% * 0.1126% (0.22 0.02 0.02) = 0.002% HB2 SER 82 - HN ILE 89 9.71 +/- 0.18 0.059% * 0.3271% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 13.50 +/- 1.56 0.012% * 0.4880% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 13.33 +/- 1.00 0.010% * 0.4386% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 25.02 +/- 0.61 0.000% * 0.2863% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 28.54 +/- 2.13 0.000% * 0.4957% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 25.82 +/- 1.84 0.000% * 0.2660% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 26.18 +/- 0.81 0.000% * 0.0780% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 31.06 +/- 1.88 0.000% * 0.1898% (0.38 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 30.45 +/- 0.54 0.000% * 0.1406% (0.28 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 29.56 +/- 1.04 0.000% * 0.0780% (0.15 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 32.57 +/- 0.71 0.000% * 0.1126% (0.22 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.91, residual support = 211.1: O HA ILE 89 - HN ILE 89 2.84 +/- 0.03 99.999% * 98.3317% (0.34 5.91 211.07) = 100.000% kept HB THR 118 - HN ILE 89 23.60 +/- 1.17 0.000% * 0.7083% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 23.09 +/- 0.72 0.000% * 0.2171% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 32.63 +/- 1.88 0.000% * 0.3327% (0.34 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 31.33 +/- 1.44 0.000% * 0.2171% (0.22 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 33.21 +/- 2.08 0.000% * 0.1930% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.48, residual support = 211.1: O HB ILE 89 - HN ILE 89 2.67 +/- 0.09 99.722% * 98.8850% (0.45 5.48 211.07) = 99.999% kept QD LYS+ 81 - HN ILE 89 8.03 +/- 1.26 0.277% * 0.3608% (0.45 0.02 0.02) = 0.001% HB VAL 43 - HN ILE 89 18.15 +/- 1.48 0.001% * 0.4234% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 29.67 +/- 1.74 0.000% * 0.3308% (0.41 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.63, residual support = 211.1: HG12 ILE 89 - HN ILE 89 1.90 +/- 0.04 99.971% * 97.8682% (0.76 5.63 211.07) = 100.000% kept QB ALA 91 - HN ILE 89 7.68 +/- 0.64 0.028% * 0.1404% (0.31 0.02 7.85) = 0.000% HG2 LYS+ 74 - HN ILE 89 17.50 +/- 0.62 0.000% * 0.3946% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 17.63 +/- 1.18 0.000% * 0.3125% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 27.40 +/- 1.19 0.000% * 0.4080% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 26.25 +/- 0.86 0.000% * 0.2943% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 26.09 +/- 1.02 0.000% * 0.1404% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 31.45 +/- 1.70 0.000% * 0.3800% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 33.67 +/- 2.64 0.000% * 0.0616% (0.14 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 211.1: QG2 ILE 89 - HN ILE 89 3.71 +/- 0.02 98.104% * 99.7806% (1.00 6.19 211.07) = 99.997% kept QG1 VAL 83 - HN ILE 89 7.19 +/- 0.30 1.895% * 0.1696% (0.53 0.02 0.02) = 0.003% QD1 LEU 104 - HN ILE 89 24.91 +/- 1.36 0.001% * 0.0498% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 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 = 5.44, residual support = 211.1: HG13 ILE 89 - HN ILE 89 2.71 +/- 0.37 100.000% *100.0000% (0.90 5.44 211.07) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 10.6: O HA ALA 88 - HN ALA 88 2.32 +/- 0.18 99.985% * 91.6032% (0.84 1.63 10.56) = 100.000% kept HB2 SER 82 - HN ALA 88 10.44 +/- 0.68 0.012% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 16.20 +/- 1.58 0.001% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 16.04 +/- 1.08 0.001% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 27.74 +/- 2.21 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 27.83 +/- 0.61 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 30.47 +/- 2.55 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 28.68 +/- 1.01 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 33.22 +/- 2.22 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 32.13 +/- 1.26 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.8, residual support = 10.6: O QB ALA 88 - HN ALA 88 2.56 +/- 0.15 97.675% * 91.0340% (0.73 1.80 10.56) = 99.994% kept QB ALA 84 - HN ALA 88 4.96 +/- 0.46 2.296% * 0.2148% (0.15 0.02 0.02) = 0.006% HB3 LEU 80 - HN ALA 88 11.80 +/- 0.72 0.011% * 0.9563% (0.69 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 88 11.05 +/- 0.69 0.017% * 0.4749% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 19.85 +/- 1.51 0.001% * 1.2485% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 21.27 +/- 0.74 0.000% * 0.6241% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 26.13 +/- 2.49 0.000% * 1.1628% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 27.68 +/- 0.82 0.000% * 0.7882% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 25.96 +/- 2.59 0.000% * 0.3099% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 33.56 +/- 1.96 0.000% * 1.3922% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 36.56 +/- 2.49 0.000% * 1.3646% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 31.51 +/- 1.32 0.000% * 0.4297% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 69.3: O HB2 TRP 87 - HN TRP 87 3.92 +/- 0.03 99.986% * 99.1873% (0.73 3.84 69.26) = 100.000% kept HB THR 46 - HN TRP 87 17.92 +/- 0.33 0.011% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 23.22 +/- 0.86 0.002% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 31.26 +/- 1.94 0.000% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.18 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 3.01 +/- 0.17 99.963% * 97.3956% (0.80 3.81 22.32) = 100.000% kept HB2 ASP- 78 - HN TRP 87 12.41 +/- 1.49 0.028% * 0.3363% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 14.85 +/- 1.00 0.007% * 0.0986% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - HN TRP 87 21.70 +/- 2.37 0.001% * 0.6393% (1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 27.80 +/- 2.33 0.000% * 0.6266% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 28.35 +/- 1.11 0.000% * 0.6169% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 29.09 +/- 2.87 0.000% * 0.2866% (0.45 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 69.3: O HB3 TRP 87 - HN TRP 87 3.28 +/- 0.06 99.998% * 99.1360% (1.00 3.37 69.26) = 100.000% kept HG2 GLU- 25 - HN TRP 87 20.21 +/- 1.39 0.002% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 28.26 +/- 1.28 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.13 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.26, residual support = 5.23: QB ALA 88 - HN TRP 87 4.52 +/- 0.27 98.997% * 96.7097% (0.53 2.26 5.23) = 99.985% kept QG2 THR 77 - HN TRP 87 10.08 +/- 0.74 0.922% * 1.4590% (0.90 0.02 0.02) = 0.014% QG2 THR 23 - HN TRP 87 15.42 +/- 0.83 0.073% * 0.8559% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 23.00 +/- 1.93 0.007% * 0.3622% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 31.55 +/- 2.35 0.001% * 0.2510% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 34.44 +/- 2.71 0.001% * 0.3622% (0.22 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 2 structures by 0.17 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 2.31, residual support = 19.9: QD1 ILE 89 - HN TRP 87 3.91 +/- 0.16 71.716% * 80.0672% (0.76 2.48 21.01) = 91.361% kept QG2 VAL 83 - HN TRP 87 4.63 +/- 0.42 28.276% * 19.2014% (0.97 0.47 8.23) = 8.639% kept QD2 LEU 31 - HN TRP 87 18.55 +/- 2.14 0.008% * 0.7314% (0.87 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.513, support = 0.958, residual support = 11.2: QG2 VAL 83 - HE1 TRP 87 2.35 +/- 0.40 92.109% * 21.9875% (0.45 0.75 8.23) = 76.688% kept QD1 ILE 89 - HE1 TRP 87 3.93 +/- 0.57 7.891% * 78.0125% (0.73 1.64 21.01) = 23.312% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.4: QB SER 85 - HN ASP- 86 3.03 +/- 0.05 95.385% * 96.0044% (0.76 3.33 13.42) = 99.979% kept HA ALA 88 - HN ASP- 86 5.36 +/- 0.46 3.492% * 0.5178% (0.69 0.02 0.02) = 0.020% HB2 SER 82 - HN ASP- 86 6.51 +/- 0.30 1.022% * 0.1163% (0.15 0.02 0.02) = 0.001% QB SER 48 - HN ASP- 86 12.80 +/- 2.12 0.072% * 0.1678% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 15.81 +/- 2.05 0.011% * 0.3380% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 16.89 +/- 1.15 0.004% * 0.6761% (0.90 0.02 0.02) = 0.000% HB THR 94 - HN ASP- 86 14.10 +/- 2.18 0.013% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 27.12 +/- 3.24 0.000% * 0.5474% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 31.88 +/- 0.74 0.000% * 0.6297% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 33.31 +/- 0.97 0.000% * 0.5761% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 33.07 +/- 1.76 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.7: HA VAL 83 - HN ASP- 86 3.28 +/- 0.17 99.990% * 95.3192% (0.61 2.25 10.73) = 100.000% kept HB2 CYS 53 - HN ASP- 86 18.75 +/- 1.21 0.003% * 1.3481% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 17.13 +/- 1.34 0.006% * 0.7350% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 24.79 +/- 0.88 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 86 25.67 +/- 2.28 0.001% * 0.8473% (0.61 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 30.40 +/- 3.13 0.000% * 0.7909% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 40.9: O HB2 ASP- 86 - HN ASP- 86 2.32 +/- 0.32 99.986% * 98.4818% (0.98 4.87 40.95) = 100.000% kept HB2 ASP- 78 - HN ASP- 86 11.92 +/- 1.38 0.014% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 86 20.24 +/- 3.00 0.000% * 0.3698% (0.90 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 28.40 +/- 1.12 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 26.81 +/- 2.62 0.000% * 0.3302% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 28.09 +/- 3.46 0.000% * 0.2994% (0.73 0.02 0.02) = 0.000% Distance limit 3.23 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 = 40.9: O HB3 ASP- 86 - HN ASP- 86 2.98 +/- 0.55 99.997% * 96.0951% (0.41 3.56 40.95) = 100.000% kept HG3 MET 96 - HN ASP- 86 20.22 +/- 3.10 0.002% * 1.3023% (0.99 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 86 24.21 +/- 2.44 0.001% * 0.3653% (0.28 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 29.43 +/- 0.97 0.000% * 1.0975% (0.84 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 32.69 +/- 3.34 0.000% * 1.1398% (0.87 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 18.1: O QB SER 85 - HN SER 85 2.19 +/- 0.13 98.615% * 95.7840% (0.76 3.15 18.09) = 99.994% kept HA ALA 88 - HN SER 85 4.98 +/- 0.62 0.910% * 0.5464% (0.69 0.02 0.02) = 0.005% HB2 SER 82 - HN SER 85 5.68 +/- 0.13 0.340% * 0.1227% (0.15 0.02 2.00) = 0.000% QB SER 48 - HN SER 85 11.04 +/- 2.16 0.122% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 13.92 +/- 2.14 0.010% * 0.3566% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 15.83 +/- 1.53 0.001% * 0.7134% (0.90 0.02 0.02) = 0.000% HB THR 94 - HN SER 85 14.10 +/- 1.85 0.002% * 0.1227% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 27.11 +/- 3.05 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 31.06 +/- 0.60 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 32.48 +/- 0.76 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 33.16 +/- 1.17 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 20.7: O HA ALA 84 - HN SER 85 3.62 +/- 0.01 99.819% * 96.1686% (0.49 3.27 20.75) = 99.999% kept HB2 TRP 49 - HN SER 85 15.59 +/- 3.26 0.145% * 0.8301% (0.69 0.02 0.02) = 0.001% HA VAL 75 - HN SER 85 14.72 +/- 0.87 0.024% * 0.6358% (0.53 0.02 0.02) = 0.000% HA2 GLY 109 - HN SER 85 17.58 +/- 1.83 0.010% * 0.3730% (0.31 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 23.73 +/- 0.99 0.001% * 0.3360% (0.28 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 28.63 +/- 1.14 0.000% * 0.9236% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 28.15 +/- 1.61 0.000% * 0.7330% (0.61 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.87, residual support = 20.7: QB ALA 84 - HN SER 85 2.59 +/- 0.09 99.871% * 95.9097% (1.00 3.87 20.75) = 100.000% kept HB3 LEU 80 - HN SER 85 7.98 +/- 0.37 0.125% * 0.2615% (0.53 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 17.00 +/- 0.79 0.001% * 0.4970% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 19.17 +/- 0.81 0.001% * 0.3798% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 19.65 +/- 1.53 0.001% * 0.1865% (0.38 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 24.17 +/- 2.87 0.000% * 0.4797% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 22.82 +/- 2.46 0.000% * 0.3015% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 21.23 +/- 1.38 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 22.79 +/- 3.09 0.000% * 0.1865% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 26.10 +/- 0.96 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 25.21 +/- 0.89 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 24.36 +/- 1.50 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 31.07 +/- 1.32 0.000% * 0.4458% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 29.81 +/- 3.49 0.000% * 0.2043% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 28.78 +/- 2.64 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 30.29 +/- 1.19 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.92, residual support = 18.1: O HA ALA 84 - HN ALA 84 2.82 +/- 0.03 99.951% * 96.7809% (0.49 3.92 18.13) = 100.000% kept HB2 TRP 49 - HN ALA 84 14.90 +/- 2.91 0.028% * 0.6974% (0.69 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 84 12.37 +/- 0.85 0.016% * 0.5342% (0.53 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 16.05 +/- 2.07 0.004% * 0.3134% (0.31 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 21.80 +/- 0.75 0.000% * 0.2823% (0.28 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 26.39 +/- 1.41 0.000% * 0.7760% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 26.00 +/- 1.89 0.000% * 0.6158% (0.61 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.34, residual support = 42.0: HB VAL 83 - HN ALA 84 3.14 +/- 0.21 99.839% * 97.8536% (0.99 5.34 42.03) = 100.000% kept HB3 MET 92 - HN ALA 84 10.45 +/- 2.03 0.136% * 0.0647% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.74 +/- 0.64 0.011% * 0.1945% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 84 17.16 +/- 1.31 0.005% * 0.1520% (0.41 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.96 +/- 0.92 0.005% * 0.0647% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 24.67 +/- 2.89 0.001% * 0.2684% (0.73 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 26.13 +/- 0.82 0.000% * 0.3568% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 22.03 +/- 1.63 0.001% * 0.0922% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 27.31 +/- 1.83 0.000% * 0.3497% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 28.69 +/- 3.07 0.000% * 0.3664% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 21.50 +/- 1.69 0.001% * 0.0570% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 32.19 +/- 1.52 0.000% * 0.1799% (0.49 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 1 structures by 0.04 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 18.1: O QB ALA 84 - HN ALA 84 1.99 +/- 0.03 99.750% * 95.6377% (0.87 4.24 18.13) = 100.000% kept HB3 LEU 80 - HN ALA 84 5.54 +/- 0.47 0.248% * 0.1447% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 15.05 +/- 0.92 0.001% * 0.4667% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 84 17.17 +/- 1.57 0.000% * 0.3366% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 16.79 +/- 0.94 0.000% * 0.2533% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 20.74 +/- 2.66 0.000% * 0.4514% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 21.81 +/- 2.94 0.000% * 0.3977% (0.76 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 21.87 +/- 1.65 0.000% * 0.2946% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.64 +/- 0.92 0.000% * 0.3977% (0.76 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 20.53 +/- 2.98 0.000% * 0.0911% (0.18 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 23.74 +/- 1.10 0.000% * 0.1953% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 27.67 +/- 3.50 0.000% * 0.3575% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 26.42 +/- 2.59 0.000% * 0.2533% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 28.03 +/- 0.94 0.000% * 0.2946% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 29.22 +/- 1.53 0.000% * 0.3366% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 29.00 +/- 3.42 0.000% * 0.0911% (0.18 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.60, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.89, residual support = 42.0: QG1 VAL 83 - HN ALA 84 4.11 +/- 0.11 91.647% * 98.0253% (0.69 5.90 42.03) = 99.958% kept QD2 LEU 80 - HN ALA 84 6.22 +/- 0.34 8.275% * 0.4579% (0.95 0.02 0.02) = 0.042% QD1 LEU 73 - HN ALA 84 14.50 +/- 1.69 0.058% * 0.2936% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 19.90 +/- 0.92 0.007% * 0.4468% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 84 18.86 +/- 1.11 0.010% * 0.2936% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 23.77 +/- 1.99 0.003% * 0.4829% (1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.24 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.33, residual support = 42.0: QG2 VAL 83 - HN ALA 84 3.52 +/- 0.39 93.268% * 99.2997% (0.76 6.33 42.03) = 99.986% kept QD1 ILE 89 - HN ALA 84 5.63 +/- 0.29 6.632% * 0.1997% (0.49 0.02 14.46) = 0.014% QD2 LEU 31 - HN ALA 84 15.64 +/- 2.39 0.020% * 0.4093% (1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HN ALA 84 12.24 +/- 1.69 0.079% * 0.0913% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 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 = 21.0: HB2 SER 82 - HN VAL 83 3.24 +/- 0.19 99.669% * 97.0137% (0.75 4.10 20.97) = 99.999% kept HA ALA 88 - HN VAL 83 8.90 +/- 0.46 0.246% * 0.2677% (0.43 0.02 0.02) = 0.001% HA SER 48 - HN VAL 83 13.78 +/- 2.07 0.071% * 0.3786% (0.60 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 16.20 +/- 0.94 0.008% * 0.1613% (0.26 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 83 19.84 +/- 3.17 0.002% * 0.4635% (0.74 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 21.95 +/- 1.14 0.001% * 0.4687% (0.75 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 23.04 +/- 3.69 0.001% * 0.2488% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 25.70 +/- 3.20 0.000% * 0.4241% (0.68 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 26.21 +/- 2.25 0.000% * 0.2868% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 27.16 +/- 1.69 0.000% * 0.2868% (0.46 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.74, residual support = 87.3: O HA VAL 83 - HN VAL 83 2.79 +/- 0.01 99.995% * 97.7241% (0.46 4.74 87.28) = 100.000% kept HB2 CYS 53 - HN VAL 83 17.01 +/- 1.05 0.002% * 0.6555% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 16.89 +/- 1.09 0.002% * 0.3573% (0.40 0.02 0.02) = 0.000% HA GLN 30 - HN VAL 83 21.23 +/- 2.73 0.001% * 0.4120% (0.46 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 22.98 +/- 0.76 0.000% * 0.4665% (0.52 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 27.02 +/- 3.59 0.000% * 0.3845% (0.43 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.82, residual support = 87.3: O HB VAL 83 - HN VAL 83 2.34 +/- 0.29 99.981% * 97.6253% (0.75 4.82 87.28) = 100.000% kept HB3 MET 92 - HN VAL 83 11.82 +/- 2.36 0.014% * 0.0716% (0.13 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 16.04 +/- 0.72 0.002% * 0.2152% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN VAL 83 17.06 +/- 1.50 0.001% * 0.1681% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 23.59 +/- 3.68 0.000% * 0.2970% (0.55 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.65 +/- 0.77 0.001% * 0.0716% (0.13 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 26.14 +/- 0.94 0.000% * 0.3947% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 27.39 +/- 3.72 0.000% * 0.4054% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 27.19 +/- 2.55 0.000% * 0.3869% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 23.13 +/- 2.01 0.000% * 0.1020% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 22.57 +/- 2.12 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 32.16 +/- 2.08 0.000% * 0.1991% (0.37 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.188, support = 0.02, residual support = 0.02: HB2 LEU 80 - HN VAL 83 3.01 +/- 0.59 99.960% * 2.8578% (0.19 0.02 0.02) = 99.911% kept HB3 LEU 73 - HN VAL 83 16.21 +/- 2.23 0.010% * 9.9416% (0.65 0.02 0.02) = 0.034% QB LEU 98 - HN VAL 83 18.95 +/- 3.14 0.004% * 7.8727% (0.52 0.02 0.02) = 0.012% HB3 LYS+ 74 - HN VAL 83 16.21 +/- 0.70 0.007% * 4.7118% (0.31 0.02 0.02) = 0.011% HG3 LYS+ 106 - HN VAL 83 20.36 +/- 3.49 0.003% * 7.4142% (0.49 0.02 0.02) = 0.008% HB VAL 42 - HN VAL 83 21.14 +/- 2.39 0.002% * 10.5799% (0.70 0.02 0.02) = 0.007% HB3 PRO 93 - HN VAL 83 15.96 +/- 1.21 0.010% * 1.7684% (0.12 0.02 0.02) = 0.006% HG3 LYS+ 33 - HN VAL 83 24.86 +/- 3.19 0.001% * 11.0607% (0.73 0.02 0.02) = 0.003% HB2 LYS+ 112 - HN VAL 83 24.80 +/- 1.19 0.001% * 8.7588% (0.58 0.02 0.02) = 0.002% HG3 LYS+ 102 - HN VAL 83 26.47 +/- 4.42 0.001% * 9.5730% (0.63 0.02 0.02) = 0.002% QB ALA 12 - HN VAL 83 28.01 +/- 3.64 0.000% * 10.5799% (0.70 0.02 0.02) = 0.002% HG3 LYS+ 65 - HN VAL 83 27.98 +/- 0.78 0.000% * 10.5799% (0.70 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN VAL 83 27.13 +/- 3.28 0.000% * 4.3014% (0.28 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 1 structures by 0.05 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 = 5.38, residual support = 87.3: QG1 VAL 83 - HN VAL 83 2.26 +/- 0.26 98.296% * 99.2413% (0.75 5.38 87.28) = 99.997% kept QD2 LEU 80 - HN VAL 83 4.87 +/- 0.41 1.550% * 0.1529% (0.31 0.02 0.02) = 0.002% QG2 ILE 89 - HN VAL 83 6.92 +/- 0.36 0.154% * 0.2256% (0.46 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 20.37 +/- 1.27 0.000% * 0.1396% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 23.13 +/- 2.71 0.000% * 0.2406% (0.49 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.31, residual support = 87.3: QG2 VAL 83 - HN VAL 83 3.57 +/- 0.34 97.608% * 99.3994% (0.74 5.31 87.28) = 99.991% kept QD1 ILE 89 - HN VAL 83 6.89 +/- 0.55 2.349% * 0.3688% (0.73 0.02 0.02) = 0.009% QD2 LEU 31 - HN VAL 83 14.35 +/- 3.07 0.043% * 0.2318% (0.46 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.31, residual support = 34.9: O HB2 SER 82 - HN SER 82 2.15 +/- 0.33 99.969% * 96.8572% (0.87 4.31 34.86) = 100.000% kept HA SER 48 - HN SER 82 13.09 +/- 2.30 0.013% * 0.2525% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN SER 82 9.47 +/- 0.60 0.016% * 0.1442% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 19.91 +/- 3.34 0.000% * 0.4906% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 16.65 +/- 1.42 0.001% * 0.0702% (0.14 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 22.18 +/- 0.83 0.000% * 0.4788% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 26.09 +/- 3.07 0.000% * 0.5175% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 27.08 +/- 1.76 0.000% * 0.4652% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 28.60 +/- 1.11 0.000% * 0.4652% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 23.67 +/- 3.62 0.000% * 0.1293% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 29.44 +/- 2.83 0.000% * 0.1293% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.69, residual support = 34.9: O HB3 SER 82 - HN SER 82 3.03 +/- 0.21 99.933% * 96.1610% (0.69 3.69 34.86) = 99.999% kept HA ILE 89 - HN SER 82 10.50 +/- 0.18 0.062% * 0.7581% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 17.36 +/- 1.54 0.003% * 0.1500% (0.20 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 25.55 +/- 1.63 0.000% * 0.6070% (0.80 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 27.99 +/- 2.18 0.000% * 0.7316% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 28.49 +/- 2.83 0.000% * 0.7581% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 21.41 +/- 2.67 0.001% * 0.1170% (0.15 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 29.20 +/- 2.41 0.000% * 0.7171% (0.95 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.12, residual support = 19.8: QB LYS+ 81 - HN SER 82 3.07 +/- 0.22 99.920% * 96.7426% (0.97 5.12 19.82) = 100.000% kept HB3 GLN 90 - HN SER 82 12.53 +/- 0.87 0.027% * 0.3617% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 12.22 +/- 2.16 0.042% * 0.1471% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 17.94 +/- 2.43 0.004% * 0.3841% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.32 +/- 1.00 0.002% * 0.3399% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 19.13 +/- 2.62 0.002% * 0.2062% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 21.46 +/- 2.17 0.002% * 0.2846% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 22.00 +/- 2.60 0.001% * 0.3399% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 23.52 +/- 3.55 0.001% * 0.2692% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 25.82 +/- 2.36 0.000% * 0.2995% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 30.46 +/- 3.50 0.000% * 0.2846% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.66 +/- 1.11 0.000% * 0.0872% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 33.17 +/- 1.04 0.000% * 0.2535% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 797 (1.58, 8.64, 114.33 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 5.12, residual support = 19.8: QG LYS+ 81 - HN SER 82 4.12 +/- 0.56 99.986% * 98.7684% (0.25 5.12 19.82) = 100.000% kept HG3 ARG+ 54 - HN SER 82 21.97 +/- 2.03 0.006% * 0.7537% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN SER 82 21.79 +/- 2.95 0.008% * 0.4779% (0.31 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.891, support = 3.91, residual support = 16.6: QG1 VAL 83 - HN SER 82 4.51 +/- 0.23 48.236% * 78.8357% (0.95 4.53 20.97) = 78.857% kept QD2 LEU 80 - HN SER 82 4.48 +/- 0.36 50.360% * 20.2429% (0.69 1.60 0.34) = 21.140% kept QG2 ILE 89 - HN SER 82 8.24 +/- 0.35 1.317% * 0.1256% (0.34 0.02 0.02) = 0.003% QD1 LEU 73 - HN SER 82 13.87 +/- 2.05 0.074% * 0.1137% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 21.46 +/- 0.82 0.004% * 0.2382% (0.65 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 19.79 +/- 1.15 0.007% * 0.1137% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 24.52 +/- 2.20 0.002% * 0.3302% (0.90 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.38, residual support = 108.3: O QB LYS+ 81 - HN LYS+ 81 2.30 +/- 0.19 99.984% * 96.8968% (0.97 5.38 108.28) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 11.71 +/- 1.02 0.006% * 0.3446% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 11.65 +/- 1.87 0.008% * 0.1401% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 17.79 +/- 1.81 0.001% * 0.3659% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 19.62 +/- 2.36 0.000% * 0.2711% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.04 +/- 1.21 0.000% * 0.3238% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 18.16 +/- 2.11 0.001% * 0.1964% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 21.22 +/- 2.03 0.000% * 0.3238% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 23.68 +/- 2.70 0.000% * 0.2564% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 25.36 +/- 1.70 0.000% * 0.2853% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 29.91 +/- 2.89 0.000% * 0.2711% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 24.98 +/- 1.53 0.000% * 0.0831% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 31.78 +/- 0.72 0.000% * 0.2415% (0.65 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 6.01, residual support = 108.3: QG LYS+ 81 - HN LYS+ 81 2.54 +/- 0.50 99.994% * 98.9876% (0.97 6.01 108.28) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 15.32 +/- 1.18 0.004% * 0.1165% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 21.79 +/- 2.20 0.001% * 0.3153% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 23.42 +/- 2.27 0.000% * 0.3231% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 22.22 +/- 1.35 0.001% * 0.1054% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 27.03 +/- 2.02 0.000% * 0.0760% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 28.48 +/- 1.41 0.000% * 0.0760% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.02 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.413, support = 5.61, residual support = 40.6: QD2 LEU 80 - HN LYS+ 81 3.89 +/- 0.19 34.155% * 79.9374% (0.53 6.03 40.65) = 69.655% kept QD1 LEU 80 - HN LYS+ 81 3.48 +/- 0.13 65.794% * 18.0778% (0.15 4.65 40.65) = 30.344% kept QD1 LEU 73 - HN LYS+ 81 13.03 +/- 1.63 0.032% * 0.4522% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 18.82 +/- 0.86 0.003% * 0.4522% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LYS+ 81 16.86 +/- 1.87 0.006% * 0.1402% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 21.07 +/- 1.03 0.001% * 0.4212% (0.84 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 17.17 +/- 2.21 0.006% * 0.0778% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 20.52 +/- 0.85 0.002% * 0.2855% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 24.14 +/- 1.55 0.001% * 0.1556% (0.31 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.568, support = 3.22, residual support = 12.2: HB2 ASP- 78 - HN GLU- 79 2.85 +/- 0.23 47.132% * 68.3218% (0.60 3.83 16.03) = 66.332% kept HB2 ASP- 76 - HN GLU- 79 2.77 +/- 0.39 52.858% * 30.9219% (0.51 2.03 4.52) = 33.668% kept HB2 ASP- 86 - HN GLU- 79 12.38 +/- 0.70 0.007% * 0.0493% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.52 +/- 1.49 0.002% * 0.1497% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 20.16 +/- 1.82 0.000% * 0.1916% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.00 +/- 1.29 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.32 +/- 0.66 0.000% * 0.2644% (0.44 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 3.98, residual support = 54.3: O HB2 GLU- 79 - HN GLU- 79 2.44 +/- 0.34 99.986% * 92.1578% (0.09 3.98 54.30) = 100.000% kept HG2 PRO 52 - HN GLU- 79 12.48 +/- 0.88 0.010% * 1.3450% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 14.45 +/- 1.06 0.003% * 1.9408% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 20.89 +/- 0.56 0.000% * 2.4023% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 21.00 +/- 0.67 0.000% * 1.0234% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 24.72 +/- 0.54 0.000% * 0.6679% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 27.83 +/- 0.91 0.000% * 0.4629% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.88, residual support = 54.3: O HB3 GLU- 79 - HN GLU- 79 2.86 +/- 0.38 99.939% * 98.2067% (0.59 3.88 54.30) = 100.000% kept HB2 GLN 90 - HN GLU- 79 10.35 +/- 1.12 0.056% * 0.4008% (0.47 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 17.64 +/- 1.70 0.002% * 0.4841% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.63 +/- 1.51 0.003% * 0.2969% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 23.24 +/- 1.12 0.000% * 0.5198% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 27.83 +/- 2.26 0.000% * 0.0918% (0.11 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.07 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 37.2: O HB3 ASP- 78 - HN ASP- 78 2.49 +/- 0.43 99.558% * 97.1580% (0.49 3.95 37.17) = 99.996% kept QB CYS 50 - HN ASP- 78 7.92 +/- 0.88 0.370% * 0.9744% (0.97 0.02 0.02) = 0.004% QE LYS+ 74 - HN ASP- 78 9.51 +/- 0.99 0.070% * 0.9897% (0.98 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 16.62 +/- 0.68 0.002% * 0.2248% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.59 +/- 0.36 0.000% * 0.6532% (0.65 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.961, support = 4.9, residual support = 32.8: O HB2 ASP- 78 - HN ASP- 78 2.70 +/- 0.34 85.697% * 51.8634% (0.98 4.85 37.17) = 86.707% kept HB2 ASP- 76 - HN ASP- 78 3.83 +/- 0.31 14.289% * 47.6837% (0.84 5.24 4.46) = 13.293% kept HB2 ASP- 86 - HN ASP- 78 12.42 +/- 0.68 0.011% * 0.0295% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.08 +/- 0.97 0.002% * 0.0896% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 21.21 +/- 1.61 0.000% * 0.1147% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.57 +/- 1.26 0.001% * 0.0606% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.60 +/- 0.50 0.000% * 0.1583% (0.73 0.02 0.02) = 0.000% Distance limit 3.17 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 = 4.73, residual support = 28.6: O HA THR 77 - HN ASP- 78 3.50 +/- 0.05 99.784% * 99.6706% (0.92 4.73 28.61) = 100.000% kept HD2 PRO 93 - HN ASP- 78 10.47 +/- 0.66 0.156% * 0.1139% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.36 +/- 0.99 0.056% * 0.1139% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 19.58 +/- 0.93 0.003% * 0.1017% (0.22 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.93, residual support = 4.46: HA ASP- 76 - HN ASP- 78 3.66 +/- 0.17 99.999% * 99.7040% (0.95 2.93 4.46) = 100.000% kept HA LEU 67 - HN ASP- 78 25.00 +/- 0.68 0.001% * 0.2960% (0.41 0.02 0.02) = 0.000% Distance limit 4.18 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 = 37.6: O HA THR 77 - HN THR 77 2.76 +/- 0.03 99.874% * 99.4278% (0.98 4.01 37.63) = 100.000% kept HD2 PRO 93 - HN THR 77 8.72 +/- 0.47 0.107% * 0.2861% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 11.53 +/- 0.61 0.020% * 0.2861% (0.57 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 4.01, residual support = 14.4: HB2 ASP- 76 - HN THR 77 4.42 +/- 0.23 74.563% * 63.5023% (1.00 4.19 11.67) = 83.814% kept HB2 ASP- 78 - HN THR 77 5.36 +/- 0.39 25.390% * 36.0151% (0.76 3.10 28.61) = 16.186% kept HB2 ASN 28 - HN THR 77 16.55 +/- 0.65 0.029% * 0.0532% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 20.00 +/- 1.40 0.010% * 0.0758% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.36 +/- 0.44 0.002% * 0.2934% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 21.36 +/- 0.76 0.006% * 0.0602% (0.20 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.7: HB3 ASP- 76 - HN THR 77 3.83 +/- 0.31 97.874% * 95.2549% (0.57 3.64 11.67) = 99.988% kept HG3 MET 92 - HN THR 77 8.58 +/- 0.72 0.909% * 0.9250% (1.00 0.02 0.02) = 0.009% QG GLN 90 - HN THR 77 9.45 +/- 0.67 0.537% * 0.3155% (0.34 0.02 0.02) = 0.002% HB2 ASP- 44 - HN THR 77 9.22 +/- 0.68 0.583% * 0.1831% (0.20 0.02 0.02) = 0.001% HB3 PHE 72 - HN THR 77 13.64 +/- 0.52 0.056% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 77 17.53 +/- 0.65 0.012% * 0.9067% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 18.63 +/- 0.29 0.008% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 18.32 +/- 0.67 0.009% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 20.49 +/- 2.00 0.006% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 20.42 +/- 0.94 0.005% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 26.25 +/- 1.00 0.001% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.01 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.01, residual support = 37.6: QG2 THR 77 - HN THR 77 2.00 +/- 0.15 99.909% * 96.0832% (0.61 4.01 37.63) = 100.000% kept HB3 LEU 80 - HN THR 77 7.09 +/- 1.18 0.073% * 0.3244% (0.41 0.02 0.59) = 0.000% HB3 ASP- 44 - HN THR 77 8.72 +/- 0.45 0.016% * 0.1757% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 12.33 +/- 0.52 0.002% * 0.7465% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 16.32 +/- 0.64 0.000% * 0.5105% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 15.92 +/- 0.57 0.000% * 0.2436% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 17.85 +/- 0.82 0.000% * 0.4468% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.65 +/- 0.51 0.000% * 0.7077% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 26.99 +/- 1.83 0.000% * 0.7616% (0.97 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.22, residual support = 2.45: QB ALA 47 - HN THR 77 4.23 +/- 0.19 99.608% * 97.1259% (0.90 1.22 2.45) = 99.995% kept QG1 VAL 42 - HN THR 77 11.52 +/- 0.43 0.264% * 1.4168% (0.80 0.02 0.02) = 0.004% QB ALA 64 - HN THR 77 13.40 +/- 0.46 0.106% * 0.6641% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 17.50 +/- 1.24 0.023% * 0.7932% (0.45 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.09 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.1: O HA VAL 75 - HN VAL 75 2.94 +/- 0.00 99.953% * 99.3908% (0.97 5.14 83.14) = 100.000% kept HD3 PRO 58 - HN VAL 75 12.99 +/- 0.42 0.014% * 0.3930% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 11.34 +/- 0.54 0.032% * 0.1368% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.92 +/- 0.63 0.001% * 0.0794% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.859, support = 0.0199, residual support = 0.0199: HB2 ASP- 44 - HN VAL 75 4.73 +/- 0.58 94.631% * 15.2502% (0.87 0.02 0.02) = 95.457% kept HB3 PHE 72 - HN VAL 75 8.17 +/- 0.47 4.611% * 13.4358% (0.76 0.02 0.02) = 4.098% kept QG GLU- 15 - HN VAL 75 15.32 +/- 0.91 0.108% * 16.6308% (0.95 0.02 0.02) = 0.119% QG GLU- 14 - HN VAL 75 15.80 +/- 1.99 0.116% * 14.6848% (0.84 0.02 0.02) = 0.113% QG GLN 90 - HN VAL 75 14.57 +/- 0.73 0.135% * 12.0764% (0.69 0.02 0.02) = 0.108% HG2 MET 92 - HN VAL 75 12.67 +/- 0.54 0.293% * 3.0790% (0.18 0.02 0.02) = 0.060% HG12 ILE 119 - HN VAL 75 15.73 +/- 0.76 0.085% * 5.9970% (0.34 0.02 0.02) = 0.034% QB MET 11 - HN VAL 75 23.75 +/- 2.77 0.009% * 15.7671% (0.90 0.02 0.02) = 0.009% HG3 GLU- 36 - HN VAL 75 21.43 +/- 0.80 0.013% * 3.0790% (0.18 0.02 0.02) = 0.003% Distance limit 4.40 A violated in 8 structures by 0.42 A, eliminated. Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.239, support = 4.22, residual support = 25.8: HB3 LYS+ 74 - HN VAL 75 4.32 +/- 0.12 90.064% * 42.8915% (0.20 4.45 27.77) = 92.683% kept HG LEU 73 - HN VAL 75 7.06 +/- 0.71 6.049% * 49.9612% (0.76 1.34 0.60) = 7.250% kept HG LEU 80 - HN VAL 75 9.71 +/- 2.56 1.417% * 0.8455% (0.87 0.02 0.02) = 0.029% QB ALA 61 - HN VAL 75 10.33 +/- 0.57 0.515% * 0.9554% (0.98 0.02 0.02) = 0.012% HG12 ILE 19 - HN VAL 75 10.29 +/- 0.64 0.546% * 0.7449% (0.76 0.02 0.02) = 0.010% QB ALA 110 - HN VAL 75 10.84 +/- 0.47 0.386% * 0.8142% (0.84 0.02 0.02) = 0.008% HB2 LEU 80 - HN VAL 75 10.42 +/- 2.03 0.739% * 0.3325% (0.34 0.02 0.02) = 0.006% HB3 LEU 67 - HN VAL 75 15.54 +/- 0.90 0.045% * 0.9726% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 16.58 +/- 0.75 0.029% * 0.8998% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.71 +/- 0.40 0.091% * 0.2710% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 14.76 +/- 1.18 0.066% * 0.2710% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.46 +/- 0.81 0.031% * 0.1929% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 21.28 +/- 0.62 0.006% * 0.6306% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.09 +/- 1.66 0.015% * 0.2170% (0.22 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.05 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.7, residual support = 27.8: HG2 LYS+ 74 - HN VAL 75 3.29 +/- 0.35 98.630% * 95.2384% (0.45 5.70 27.77) = 99.992% kept QG2 ILE 56 - HN VAL 75 7.76 +/- 0.44 0.647% * 0.6463% (0.87 0.02 0.02) = 0.004% QB ALA 91 - HN VAL 75 9.61 +/- 0.37 0.184% * 0.7191% (0.97 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 75 8.99 +/- 0.68 0.312% * 0.2542% (0.34 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.58 +/- 0.28 0.110% * 0.5118% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 75 11.75 +/- 0.55 0.061% * 0.5118% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 14.34 +/- 1.15 0.018% * 0.7191% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.87 +/- 0.62 0.032% * 0.3063% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 20.84 +/- 2.66 0.003% * 0.7303% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 19.70 +/- 0.86 0.003% * 0.3627% (0.49 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.914, support = 4.5, residual support = 79.2: O HB VAL 75 - HN VAL 75 3.03 +/- 0.60 90.579% * 57.2744% (0.95 4.37 83.14) = 92.962% kept HG3 LYS+ 74 - HN VAL 75 4.76 +/- 0.33 9.334% * 42.0748% (0.49 6.23 27.77) = 7.037% kept QD1 LEU 67 - HN VAL 75 12.34 +/- 0.72 0.028% * 0.2014% (0.73 0.02 0.02) = 0.000% QD2 LEU 40 - HN VAL 75 12.78 +/- 0.66 0.024% * 0.2120% (0.76 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.85 +/- 0.33 0.015% * 0.1683% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 13.36 +/- 0.38 0.019% * 0.0692% (0.25 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.14 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.567, support = 0.846, residual support = 1.31: QG2 THR 46 - HN VAL 75 4.09 +/- 0.44 67.143% * 24.3746% (0.69 0.34 1.84) = 57.860% kept QD2 LEU 73 - HN VAL 75 6.03 +/- 1.41 17.327% * 67.1398% (0.41 1.57 0.60) = 41.128% kept QG1 VAL 43 - HN VAL 75 6.05 +/- 0.82 10.668% * 2.0016% (0.97 0.02 0.02) = 0.755% QG2 VAL 18 - HN VAL 75 6.91 +/- 0.89 3.874% * 1.6607% (0.80 0.02 0.02) = 0.227% QD1 ILE 19 - HN VAL 75 9.33 +/- 0.32 0.500% * 0.7075% (0.34 0.02 0.02) = 0.012% QG1 VAL 41 - HN VAL 75 11.98 +/- 0.28 0.109% * 2.0694% (1.00 0.02 0.02) = 0.008% HG LEU 31 - HN VAL 75 11.47 +/- 0.85 0.140% * 1.1742% (0.57 0.02 0.02) = 0.006% QD1 ILE 56 - HN VAL 75 10.76 +/- 0.38 0.220% * 0.4104% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 16.25 +/- 0.46 0.019% * 0.4617% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.05 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 83.1: QG1 VAL 75 - HN VAL 75 2.81 +/- 0.85 99.962% * 99.6787% (0.92 5.14 83.14) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.49 +/- 0.87 0.038% * 0.3213% (0.76 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.94, residual support = 83.1: QG2 VAL 75 - HN VAL 75 2.94 +/- 0.32 99.804% * 99.5111% (0.49 4.94 83.14) = 99.999% kept QG2 VAL 42 - HN VAL 75 9.14 +/- 1.08 0.170% * 0.2824% (0.34 0.02 0.02) = 0.000% QD1 ILE 89 - HN VAL 75 12.26 +/- 1.08 0.026% * 0.2065% (0.25 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.681, support = 4.29, residual support = 172.3: O HB3 LYS+ 74 - HN LYS+ 74 2.85 +/- 0.18 80.486% * 81.3408% (0.71 4.23 178.31) = 95.591% kept HB3 LEU 73 - HN LYS+ 74 3.78 +/- 0.40 18.550% * 16.2683% (0.11 5.48 41.97) = 4.406% kept HG12 ILE 19 - HN LYS+ 74 6.40 +/- 0.48 0.730% * 0.2335% (0.43 0.02 6.23) = 0.002% HB VAL 42 - HN LYS+ 74 8.84 +/- 0.54 0.103% * 0.0762% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 10.20 +/- 0.62 0.042% * 0.1188% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.45 +/- 0.49 0.012% * 0.3340% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 13.30 +/- 1.82 0.010% * 0.3716% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 12.13 +/- 2.32 0.020% * 0.1874% (0.34 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.98 +/- 2.78 0.011% * 0.2335% (0.43 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.65 +/- 0.58 0.007% * 0.2026% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.75 +/- 1.15 0.013% * 0.0960% (0.18 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.77 +/- 1.05 0.007% * 0.0762% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.87 +/- 1.04 0.007% * 0.0762% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 19.96 +/- 1.90 0.001% * 0.3850% (0.71 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.197, support = 5.9, residual support = 42.0: QD2 LEU 73 - HN LYS+ 74 3.54 +/- 0.41 99.703% * 97.3180% (0.20 5.90 41.97) = 99.999% kept HG LEU 31 - HN LYS+ 74 10.11 +/- 0.99 0.223% * 0.2080% (0.12 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 74 12.69 +/- 0.45 0.060% * 0.6248% (0.37 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 74 17.44 +/- 1.24 0.009% * 0.6723% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 19.60 +/- 0.77 0.004% * 1.1770% (0.70 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.07 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.7, residual support = 42.0: HB2 LEU 73 - HN LYS+ 74 3.01 +/- 0.47 99.921% * 97.9592% (0.64 5.70 41.97) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 11.84 +/- 0.45 0.040% * 0.2168% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.76 +/- 0.69 0.007% * 0.3796% (0.70 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.39 +/- 0.61 0.008% * 0.2927% (0.54 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 16.66 +/- 0.93 0.005% * 0.3821% (0.71 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 14.66 +/- 0.87 0.011% * 0.1306% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 17.51 +/- 0.66 0.004% * 0.1717% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.29 +/- 0.60 0.001% * 0.2477% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 21.65 +/- 0.91 0.001% * 0.1437% (0.27 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.57 +/- 0.79 0.002% * 0.0758% (0.14 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.474, support = 0.0196, residual support = 0.0196: HB2 LEU 71 - HN LYS+ 74 9.25 +/- 0.39 60.748% * 5.8297% (0.27 0.02 0.02) = 41.165% kept HB VAL 41 - HN LYS+ 74 11.36 +/- 0.66 18.367% * 15.4986% (0.71 0.02 0.02) = 33.088% kept QB LYS+ 66 - HN LYS+ 74 14.89 +/- 0.34 3.545% * 14.9905% (0.68 0.02 0.02) = 6.178% kept QB LYS+ 65 - HN LYS+ 74 13.20 +/- 0.40 7.450% * 6.3858% (0.29 0.02 0.02) = 5.530% kept HG12 ILE 103 - HN LYS+ 74 15.28 +/- 0.55 3.027% * 14.6936% (0.67 0.02 0.02) = 5.170% kept HG2 PRO 93 - HN LYS+ 74 15.04 +/- 0.80 3.596% * 11.8708% (0.54 0.02 0.02) = 4.962% kept HB3 PRO 52 - HN LYS+ 74 17.11 +/- 0.92 1.625% * 11.2793% (0.51 0.02 0.02) = 2.131% kept QB LYS+ 102 - HN LYS+ 74 18.26 +/- 0.45 1.039% * 8.1723% (0.37 0.02 0.02) = 0.987% HG LEU 123 - HN LYS+ 74 20.20 +/- 1.25 0.603% * 11.2793% (0.51 0.02 0.02) = 0.790% Distance limit 4.41 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 4.75, residual support = 25.2: HB3 PHE 72 - HN LEU 73 3.49 +/- 0.40 76.514% * 68.5085% (0.76 5.12 27.58) = 88.232% kept HB2 ASP- 44 - HN LEU 73 4.41 +/- 0.60 23.247% * 30.0710% (0.87 1.98 7.33) = 11.767% kept QG GLU- 15 - HN LEU 73 10.74 +/- 1.11 0.125% * 0.3313% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 12.48 +/- 1.84 0.067% * 0.2925% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 13.50 +/- 1.00 0.028% * 0.1195% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 20.26 +/- 2.34 0.003% * 0.3141% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 19.63 +/- 0.67 0.003% * 0.2405% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 17.00 +/- 0.92 0.007% * 0.0613% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.09 +/- 0.57 0.007% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.36 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 = 6.23, residual support = 162.8: O HB2 LEU 73 - HN LEU 73 3.57 +/- 0.37 99.488% * 98.0299% (0.99 6.23 162.82) = 99.999% kept QD LYS+ 99 - HN LEU 73 12.80 +/- 0.89 0.060% * 0.2756% (0.87 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 10.35 +/- 0.44 0.201% * 0.0792% (0.25 0.02 0.02) = 0.000% QD LYS+ 106 - HN LEU 73 12.99 +/- 0.61 0.052% * 0.2849% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.56 +/- 0.82 0.028% * 0.2182% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 15.45 +/- 0.71 0.018% * 0.3149% (0.99 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 15.00 +/- 2.94 0.081% * 0.0556% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 13.18 +/- 0.66 0.046% * 0.0556% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.27 +/- 0.64 0.013% * 0.1546% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 17.81 +/- 0.94 0.008% * 0.2307% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.25 +/- 0.65 0.003% * 0.3005% (0.95 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.07 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.416, support = 6.18, residual support = 152.7: O HB3 LEU 73 - HN LEU 73 2.86 +/- 0.43 88.796% * 58.0307% (0.41 6.35 162.82) = 93.674% kept HB VAL 42 - HN LEU 73 4.45 +/- 0.54 8.938% * 38.8712% (0.49 3.59 2.51) = 6.316% kept HB3 LYS+ 74 - HN LEU 73 6.58 +/- 0.20 0.813% * 0.3856% (0.87 0.02 41.97) = 0.006% HG12 ILE 19 - HN LEU 73 6.49 +/- 1.29 1.212% * 0.1236% (0.28 0.02 4.11) = 0.003% QB LEU 98 - HN LEU 73 9.08 +/- 0.57 0.125% * 0.4436% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN LEU 73 11.40 +/- 0.68 0.029% * 0.2517% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 12.55 +/- 0.80 0.017% * 0.2164% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.20 +/- 2.49 0.008% * 0.4104% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 15.89 +/- 1.93 0.007% * 0.3713% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 73 15.29 +/- 2.44 0.008% * 0.3054% (0.69 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 13.99 +/- 3.12 0.019% * 0.0880% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.01 +/- 0.57 0.014% * 0.0990% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.63 +/- 0.35 0.010% * 0.0990% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.32 +/- 1.05 0.003% * 0.1669% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.18 +/- 0.66 0.001% * 0.1372% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.951, support = 7.46, residual support = 155.4: QD2 LEU 73 - HN LEU 73 2.98 +/- 0.42 77.425% * 79.8134% (0.98 7.59 162.82) = 95.136% kept QG1 VAL 43 - HN LEU 73 4.07 +/- 0.40 16.115% * 19.5835% (0.38 4.87 9.75) = 4.859% kept QG2 VAL 18 - HN LEU 73 5.08 +/- 0.76 5.980% * 0.0424% (0.20 0.02 0.02) = 0.004% HG LEU 31 - HN LEU 73 8.49 +/- 1.06 0.185% * 0.2140% (1.00 0.02 1.41) = 0.001% QG1 VAL 41 - HN LEU 73 7.91 +/- 0.32 0.254% * 0.1214% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 73 11.12 +/- 0.49 0.035% * 0.1717% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 15.38 +/- 0.81 0.005% * 0.0535% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.566, support = 6.16, residual support = 160.9: QD1 LEU 73 - HN LEU 73 4.30 +/- 0.14 76.084% * 92.8449% (0.57 6.23 162.82) = 98.841% kept QG2 VAL 41 - HN LEU 73 5.77 +/- 0.40 14.151% * 5.6482% (0.61 0.35 0.02) = 1.118% kept QD1 LEU 63 - HN LEU 73 7.01 +/- 0.51 4.749% * 0.2983% (0.57 0.02 0.02) = 0.020% QD2 LEU 63 - HN LEU 73 8.51 +/- 0.62 1.470% * 0.5268% (1.00 0.02 0.02) = 0.011% QD2 LEU 98 - HN LEU 73 7.72 +/- 0.86 2.894% * 0.2166% (0.41 0.02 0.02) = 0.009% QD1 LEU 80 - HN LEU 73 13.16 +/- 2.54 0.172% * 0.2166% (0.41 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 73 11.51 +/- 2.09 0.298% * 0.1173% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 73 11.90 +/- 0.68 0.182% * 0.1314% (0.25 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.05 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.484, support = 1.52, residual support = 2.21: QG1 VAL 42 - HN LEU 73 3.57 +/- 0.69 93.048% * 33.0595% (0.45 1.47 2.51) = 87.116% kept QB ALA 64 - HN LEU 73 6.04 +/- 0.31 6.872% * 66.1970% (0.73 1.82 0.14) = 12.883% kept QB ALA 47 - HN LEU 73 12.67 +/- 0.30 0.071% * 0.5679% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 18.30 +/- 1.06 0.009% * 0.1757% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.03 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 2.07, residual support = 9.71: QG2 VAL 43 - HN LEU 73 4.10 +/- 0.48 89.891% * 92.2563% (0.25 2.08 9.75) = 99.569% kept QD2 LEU 31 - HN LEU 73 6.18 +/- 0.66 10.001% * 3.5612% (1.00 0.02 1.41) = 0.428% QG2 VAL 83 - HN LEU 73 14.14 +/- 1.72 0.077% * 2.5859% (0.73 0.02 0.02) = 0.002% QD1 ILE 89 - HN LEU 73 16.15 +/- 1.20 0.031% * 1.5966% (0.45 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 1 structures by 0.09 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.536, support = 4.28, residual support = 80.4: O HB2 PHE 72 - HN PHE 72 2.65 +/- 0.49 98.115% * 45.3642% (0.53 4.31 81.33) = 97.824% kept HA ALA 64 - HN PHE 72 6.10 +/- 0.39 1.817% * 54.4950% (0.97 2.82 38.48) = 2.176% kept HB3 ASN 69 - HN PHE 72 9.90 +/- 0.38 0.057% * 0.0617% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.33 +/- 0.73 0.012% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.14, residual support = 81.3: O HB3 PHE 72 - HN PHE 72 3.36 +/- 0.48 95.730% * 97.5529% (0.76 5.14 81.33) = 99.979% kept QG GLU- 15 - HN PHE 72 6.94 +/- 1.19 2.851% * 0.4701% (0.95 0.02 0.02) = 0.014% HB2 ASP- 44 - HN PHE 72 7.91 +/- 0.58 0.817% * 0.4311% (0.87 0.02 0.02) = 0.004% QG GLU- 14 - HN PHE 72 9.39 +/- 1.62 0.550% * 0.4151% (0.84 0.02 0.02) = 0.002% QB MET 11 - HN PHE 72 16.92 +/- 2.01 0.011% * 0.4457% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 14.56 +/- 1.05 0.019% * 0.1695% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 14.78 +/- 1.02 0.018% * 0.0870% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 23.36 +/- 0.68 0.001% * 0.3414% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.33 +/- 0.58 0.002% * 0.0870% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.976, support = 3.11, residual support = 16.3: HG LEU 71 - HN PHE 72 4.94 +/- 0.42 24.319% * 89.0653% (0.99 3.62 19.13) = 85.270% kept HG13 ILE 19 - HN PHE 72 4.06 +/- 0.57 68.065% * 5.1452% (0.95 0.22 0.02) = 13.787% kept QG2 THR 39 - HN PHE 72 6.78 +/- 1.61 6.198% * 3.8041% (0.65 0.24 0.02) = 0.928% HG3 LYS+ 38 - HN PHE 72 13.10 +/- 3.29 0.928% * 0.1865% (0.38 0.02 0.02) = 0.007% HG2 LYS+ 74 - HN PHE 72 10.22 +/- 0.35 0.289% * 0.4959% (1.00 0.02 0.02) = 0.006% HG3 LYS+ 99 - HN PHE 72 13.08 +/- 1.13 0.074% * 0.4970% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.05 +/- 0.65 0.112% * 0.1106% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 17.52 +/- 0.36 0.011% * 0.3215% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 21.85 +/- 0.44 0.003% * 0.1695% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 25.11 +/- 0.92 0.001% * 0.2043% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.05 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 19.1: QD2 LEU 71 - HN PHE 72 2.98 +/- 0.37 95.359% * 98.6648% (0.97 5.34 19.13) = 99.994% kept QD1 LEU 67 - HN PHE 72 6.80 +/- 1.29 4.193% * 0.1182% (0.31 0.02 35.44) = 0.005% QD2 LEU 40 - HN PHE 72 7.96 +/- 0.61 0.322% * 0.1065% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 72 10.22 +/- 0.38 0.075% * 0.2015% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 12.55 +/- 0.63 0.020% * 0.3821% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 13.04 +/- 0.72 0.017% * 0.3696% (0.97 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.46 +/- 0.26 0.014% * 0.1574% (0.41 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.02, 9.36, 127.59 ppm): 8 chemical-shift based assignments, quality = 0.395, support = 1.75, residual support = 12.4: HA VAL 18 - HN PHE 72 3.92 +/- 0.52 86.538% * 31.0547% (0.31 1.82 7.48) = 82.327% kept HA VAL 70 - HN PHE 72 5.94 +/- 0.15 8.789% * 65.3202% (0.80 1.47 35.78) = 17.588% kept HA1 GLY 16 - HN PHE 72 7.09 +/- 0.91 4.091% * 0.5830% (0.53 0.02 0.02) = 0.073% HB2 SER 37 - HN PHE 72 10.79 +/- 0.79 0.235% * 0.9612% (0.87 0.02 0.02) = 0.007% HA LYS+ 33 - HN PHE 72 11.04 +/- 0.63 0.235% * 0.5394% (0.49 0.02 0.02) = 0.004% HA GLU- 29 - HN PHE 72 12.76 +/- 0.57 0.098% * 0.3780% (0.34 0.02 0.02) = 0.001% HA GLN 116 - HN PHE 72 17.86 +/- 0.55 0.012% * 0.8873% (0.80 0.02 0.02) = 0.000% HB2 SER 82 - HN PHE 72 23.08 +/- 2.10 0.003% * 0.2763% (0.25 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.93, residual support = 31.4: HB VAL 70 - HN LEU 71 4.01 +/- 0.09 88.970% * 98.8727% (0.98 5.93 31.39) = 99.986% kept HB2 LYS+ 38 - HN LEU 71 8.86 +/- 2.33 9.147% * 0.0946% (0.28 0.02 0.02) = 0.010% QG GLN 17 - HN LEU 71 9.75 +/- 0.75 0.477% * 0.3396% (1.00 0.02 0.02) = 0.002% HB2 MET 96 - HN LEU 71 9.60 +/- 0.42 0.490% * 0.2202% (0.65 0.02 0.02) = 0.001% HG2 GLU- 100 - HN LEU 71 9.49 +/- 1.40 0.900% * 0.0758% (0.22 0.02 0.02) = 0.001% HB2 GLU- 25 - HN LEU 71 18.33 +/- 0.49 0.010% * 0.3374% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.68 +/- 0.72 0.007% * 0.0596% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 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 = 5.61, residual support = 125.7: O HB2 LEU 71 - HN LEU 71 2.77 +/- 0.22 98.452% * 98.2793% (0.98 5.61 125.72) = 99.997% kept HB VAL 41 - HN LEU 71 5.94 +/- 0.57 1.407% * 0.1602% (0.45 0.02 3.94) = 0.002% QB LYS+ 66 - HN LEU 71 10.24 +/- 0.26 0.042% * 0.2311% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.50 +/- 0.29 0.022% * 0.3541% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 10.97 +/- 0.95 0.036% * 0.1880% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 11.85 +/- 0.73 0.018% * 0.3565% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 11.42 +/- 0.36 0.022% * 0.1103% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 19.83 +/- 0.69 0.001% * 0.3204% (0.90 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.746, support = 0.0198, residual support = 40.7: QG2 THR 39 - HN LEU 71 3.61 +/- 1.31 72.099% * 9.8331% (0.65 0.02 0.02) = 64.680% kept HG LEU 71 - HN LEU 71 4.28 +/- 0.64 23.532% * 15.0657% (0.99 0.02 125.72) = 32.345% kept HG3 LYS+ 38 - HN LEU 71 9.99 +/- 2.64 3.498% * 5.7048% (0.38 0.02 0.02) = 1.820% kept HG13 ILE 19 - HN LEU 71 7.85 +/- 0.64 0.465% * 14.3788% (0.95 0.02 0.02) = 0.610% HG3 LYS+ 99 - HN LEU 71 8.75 +/- 1.16 0.373% * 15.2002% (1.00 0.02 0.02) = 0.517% HG2 LYS+ 74 - HN LEU 71 13.89 +/- 0.32 0.015% * 15.1664% (1.00 0.02 0.02) = 0.020% QG2 ILE 56 - HN LEU 71 13.66 +/- 0.64 0.015% * 3.3841% (0.22 0.02 0.02) = 0.005% QB ALA 91 - HN LEU 71 19.74 +/- 0.42 0.002% * 9.8331% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN LEU 71 22.22 +/- 0.54 0.001% * 5.1849% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 26.92 +/- 1.15 0.000% * 6.2490% (0.41 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 1 structures by 0.10 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.928, support = 5.26, residual support = 65.4: QG1 VAL 70 - HN LEU 71 3.82 +/- 0.16 60.253% * 52.5034% (0.98 5.17 31.39) = 63.921% kept QD1 LEU 71 - HN LEU 71 4.12 +/- 0.53 38.122% * 46.8320% (0.84 5.41 125.72) = 36.073% kept QG1 VAL 18 - HN LEU 71 8.50 +/- 1.17 0.715% * 0.2072% (1.00 0.02 0.02) = 0.003% HB3 LEU 63 - HN LEU 71 8.46 +/- 1.15 0.653% * 0.1424% (0.69 0.02 0.02) = 0.002% QD1 LEU 123 - HN LEU 71 10.81 +/- 1.14 0.154% * 0.1731% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 11.33 +/- 0.28 0.091% * 0.1009% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 16.03 +/- 0.36 0.011% * 0.0410% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.13, residual support = 31.4: QG2 VAL 70 - HN LEU 71 2.16 +/- 0.12 100.000% *100.0000% (0.73 6.13 31.39) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.8: O HB VAL 70 - HN VAL 70 2.61 +/- 0.17 99.503% * 98.3055% (0.76 4.31 81.77) = 99.998% kept HB2 LYS+ 38 - HN VAL 70 10.48 +/- 2.43 0.312% * 0.3377% (0.57 0.02 0.02) = 0.001% QG GLN 17 - HN VAL 70 7.78 +/- 0.64 0.176% * 0.4982% (0.84 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 70 13.24 +/- 0.51 0.007% * 0.2035% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 21.60 +/- 0.75 0.000% * 0.5506% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.31 +/- 1.70 0.002% * 0.1045% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.779, support = 0.388, residual support = 2.47: HB3 LEU 67 - HN VAL 70 3.87 +/- 0.72 84.204% * 17.1123% (0.87 0.24 0.34) = 74.962% kept HG LEU 67 - HN VAL 70 5.73 +/- 0.71 9.921% * 35.6108% (0.49 0.88 0.34) = 18.380% kept HG LEU 40 - HN VAL 70 7.07 +/- 0.71 3.311% * 37.8379% (0.61 0.75 32.90) = 6.517% kept HG12 ILE 19 - HN VAL 70 8.93 +/- 1.15 1.430% * 0.6839% (0.41 0.02 0.02) = 0.051% QG LYS+ 66 - HN VAL 70 9.34 +/- 0.41 0.529% * 1.6306% (0.98 0.02 0.02) = 0.045% HG LEU 73 - HN VAL 70 10.62 +/- 0.79 0.334% * 1.6489% (0.99 0.02 0.02) = 0.029% QB ALA 61 - HN VAL 70 10.97 +/- 0.42 0.223% * 1.2080% (0.73 0.02 0.02) = 0.014% HG2 LYS+ 102 - HN VAL 70 17.13 +/- 0.99 0.015% * 1.5737% (0.95 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 70 16.64 +/- 0.88 0.019% * 1.0090% (0.61 0.02 0.02) = 0.001% QB ALA 110 - HN VAL 70 18.27 +/- 0.53 0.010% * 0.8097% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 23.29 +/- 2.96 0.003% * 0.8752% (0.53 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 1 structures by 0.10 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.86, residual support = 81.8: QG1 VAL 70 - HN VAL 70 2.80 +/- 0.41 98.816% * 98.2439% (0.92 4.86 81.77) = 99.996% kept QD1 LEU 71 - HN VAL 70 6.74 +/- 0.51 0.622% * 0.4378% (1.00 0.02 31.39) = 0.003% QG1 VAL 18 - HN VAL 70 8.77 +/- 1.17 0.204% * 0.3656% (0.84 0.02 0.02) = 0.001% QD1 LEU 123 - HN VAL 70 9.53 +/- 1.27 0.106% * 0.4378% (1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.14 +/- 1.12 0.242% * 0.1493% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 13.35 +/- 0.65 0.010% * 0.3656% (0.84 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.89, residual support = 81.8: QG2 VAL 70 - HN VAL 70 3.76 +/- 0.06 100.000% *100.0000% (0.98 3.89 81.77) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 2.99, residual support = 59.8: O HB2 ASN 69 - HD22 ASN 69 3.65 +/- 0.18 99.507% * 98.4373% (0.55 2.99 59.82) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 9.99 +/- 1.41 0.348% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 13.16 +/- 2.71 0.142% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 25.70 +/- 0.81 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 22.50 +/- 0.94 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.51 +/- 0.76 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.01 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 26.3: QG1 VAL 70 - HD22 ASN 69 3.61 +/- 0.61 97.416% * 97.6054% (0.56 3.29 26.27) = 99.986% kept QD1 LEU 123 - HD22 ASN 69 8.21 +/- 1.53 1.395% * 0.5621% (0.53 0.02 0.02) = 0.008% QD1 LEU 71 - HD22 ASN 69 10.24 +/- 1.15 0.714% * 0.5621% (0.53 0.02 0.02) = 0.004% HB3 LEU 63 - HD22 ASN 69 9.91 +/- 1.05 0.323% * 0.3126% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 12.47 +/- 1.46 0.084% * 0.5734% (0.54 0.02 0.02) = 0.001% HB3 LEU 104 - HD22 ASN 69 12.73 +/- 1.05 0.066% * 0.3844% (0.36 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.03, residual support = 3.03: HA LEU 67 - HN ASN 69 3.35 +/- 0.42 100.000% *100.0000% (0.92 3.03 3.03) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.01, residual support = 29.7: HD2 PRO 68 - HN ASN 69 2.58 +/- 0.24 99.984% * 99.1890% (0.80 6.01 29.68) = 100.000% kept HA ALA 61 - HN ASN 69 11.88 +/- 0.76 0.014% * 0.3898% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.19 +/- 0.64 0.001% * 0.2666% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.77 +/- 0.39 0.001% * 0.1546% (0.38 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.01, residual support = 29.7: HD3 PRO 68 - HN ASN 69 3.80 +/- 0.11 99.967% * 98.4747% (0.99 6.01 29.68) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.54 +/- 0.76 0.023% * 0.2526% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.54 +/- 0.54 0.004% * 0.3189% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 21.91 +/- 0.92 0.003% * 0.3189% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 24.72 +/- 1.51 0.001% * 0.3051% (0.92 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.77 +/- 0.72 0.001% * 0.3298% (1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 0.02, residual support = 0.02: HA ALA 64 - HN ASN 69 6.26 +/- 0.79 91.111% * 14.1837% (0.31 0.02 0.02) = 78.354% kept QE LYS+ 66 - HN ASN 69 9.74 +/- 0.68 8.449% * 39.8620% (0.87 0.02 0.02) = 20.420% kept HB3 ASN 35 - HN ASN 69 16.21 +/- 1.14 0.440% * 45.9543% (1.00 0.02 0.02) = 1.227% kept Distance limit 3.78 A violated in 20 structures by 2.37 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 26.3: HB VAL 70 - HN ASN 69 4.13 +/- 0.39 97.488% * 89.1811% (0.15 3.84 26.27) = 99.956% kept HB2 LYS+ 38 - HN ASN 69 11.16 +/- 2.18 0.986% * 2.9820% (0.99 0.02 0.02) = 0.034% QG GLN 17 - HN ASN 69 8.74 +/- 0.68 1.424% * 0.5954% (0.20 0.02 0.02) = 0.010% QB GLU- 36 - HN ASN 69 13.98 +/- 0.90 0.078% * 0.5269% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 20.80 +/- 1.53 0.007% * 2.4091% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 19.04 +/- 0.77 0.011% * 1.2369% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.20 +/- 0.49 0.003% * 0.8365% (0.28 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.76 +/- 1.50 0.002% * 0.4072% (0.14 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 32.02 +/- 0.76 0.001% * 1.8248% (0.61 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.04 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.849, support = 6.03, residual support = 29.7: O HB3 PRO 68 - HN ASN 69 4.41 +/- 0.28 38.344% * 86.3495% (0.99 6.04 29.68) = 83.344% kept HG2 PRO 68 - HN ASN 69 4.12 +/- 0.96 56.021% * 11.7905% (0.14 6.04 29.68) = 16.627% kept QB GLU- 15 - HN ASN 69 6.55 +/- 0.96 5.099% * 0.2096% (0.73 0.02 0.02) = 0.027% HB2 GLN 17 - HN ASN 69 11.02 +/- 0.70 0.228% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.20 +/- 0.65 0.067% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 14.65 +/- 0.92 0.036% * 0.2504% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.06 +/- 1.00 0.042% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.22 +/- 0.47 0.113% * 0.0506% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 15.01 +/- 0.79 0.034% * 0.1634% (0.57 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.82 +/- 0.75 0.008% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.49 +/- 0.81 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 21.94 +/- 0.68 0.003% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.53 +/- 0.79 0.002% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.28 +/- 0.61 0.002% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.02 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.55, residual support = 29.7: HG3 PRO 68 - HN ASN 69 3.75 +/- 0.32 99.346% * 92.8356% (0.38 5.55 29.68) = 99.995% kept HB3 LYS+ 38 - HN ASN 69 11.55 +/- 2.24 0.417% * 0.8425% (0.95 0.02 0.02) = 0.004% QB LYS+ 33 - HN ASN 69 12.01 +/- 1.27 0.130% * 0.5402% (0.61 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.52 +/- 0.68 0.034% * 0.7131% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.87 +/- 0.66 0.030% * 0.4335% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.59 +/- 0.49 0.015% * 0.7131% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.63 +/- 0.74 0.011% * 0.3993% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.27 +/- 0.67 0.005% * 0.8886% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 18.61 +/- 0.37 0.007% * 0.3661% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.04 +/- 0.88 0.002% * 0.3993% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 25.92 +/- 0.69 0.001% * 0.5761% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 28.12 +/- 0.94 0.001% * 0.6806% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 31.62 +/- 0.67 0.000% * 0.6118% (0.69 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 26.3: QG1 VAL 70 - HN ASN 69 3.02 +/- 0.31 99.247% * 97.9107% (0.73 4.46 26.27) = 99.997% kept HB3 LEU 63 - HN ASN 69 8.96 +/- 0.98 0.177% * 0.5830% (0.97 0.02 0.02) = 0.001% QD1 LEU 123 - HN ASN 69 8.80 +/- 1.28 0.247% * 0.2940% (0.49 0.02 0.02) = 0.001% QD1 LEU 71 - HN ASN 69 8.80 +/- 0.76 0.216% * 0.2940% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 10.48 +/- 1.22 0.100% * 0.5046% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN ASN 69 13.81 +/- 0.60 0.012% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 19.79 +/- 0.48 0.001% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.984, support = 3.98, residual support = 17.9: HD2 PRO 68 - HN LEU 67 4.57 +/- 0.19 63.877% * 96.3445% (1.00 4.00 17.81) = 98.545% kept HA VAL 24 - HE3 TRP 27 5.29 +/- 1.00 32.613% * 2.7377% (0.04 2.64 21.08) = 1.430% kept HA ALA 61 - HN LEU 67 7.51 +/- 0.34 3.297% * 0.4661% (0.97 0.02 0.02) = 0.025% HD3 PRO 58 - HN LEU 67 13.48 +/- 0.48 0.099% * 0.1491% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.59 +/- 0.83 0.067% * 0.0586% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 17.85 +/- 1.25 0.021% * 0.0606% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 20.71 +/- 0.96 0.007% * 0.1647% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 17.86 +/- 0.67 0.019% * 0.0187% (0.04 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.02 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.04, residual support = 17.8: HD3 PRO 68 - HN LEU 67 3.57 +/- 0.32 99.794% * 97.2276% (0.76 4.04 17.81) = 100.000% kept HB2 PHE 59 - HN LEU 67 11.23 +/- 0.64 0.113% * 0.2589% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.44 +/- 0.52 0.011% * 0.4326% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 18.02 +/- 0.83 0.007% * 0.5958% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 19.94 +/- 1.53 0.004% * 0.6174% (0.98 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 15.41 +/- 1.05 0.020% * 0.0749% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 21.21 +/- 0.57 0.003% * 0.5043% (0.80 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 16.49 +/- 1.41 0.015% * 0.0634% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 15.68 +/- 0.66 0.017% * 0.0326% (0.05 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.20 +/- 1.12 0.007% * 0.0605% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 18.36 +/- 0.80 0.007% * 0.0544% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 22.41 +/- 1.20 0.002% * 0.0776% (0.12 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.635, support = 1.51, residual support = 5.05: HA ALA 64 - HN LEU 67 3.24 +/- 0.40 96.779% * 23.4451% (0.65 1.18 4.45) = 90.466% kept QE LYS+ 66 - HN LEU 67 6.11 +/- 0.43 3.151% * 75.8850% (0.53 4.68 10.70) = 9.534% kept HB3 ASN 35 - HE3 TRP 27 12.56 +/- 1.34 0.039% * 0.0647% (0.10 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.23 +/- 0.93 0.026% * 0.0501% (0.08 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.61 +/- 0.97 0.003% * 0.5144% (0.84 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.50 +/- 0.97 0.002% * 0.0407% (0.07 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.607, support = 5.03, residual support = 59.8: O HB2 LEU 67 - HN LEU 67 2.87 +/- 0.41 96.195% * 53.7113% (0.61 5.05 60.72) = 97.840% kept HG2 PRO 68 - HN LEU 67 5.69 +/- 0.53 2.545% * 44.7892% (0.65 3.95 17.81) = 2.159% kept HB ILE 19 - HE3 TRP 27 6.90 +/- 0.96 0.943% * 0.0250% (0.07 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 67 9.01 +/- 0.69 0.150% * 0.1197% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.18 +/- 0.52 0.021% * 0.1986% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.26 +/- 0.56 0.009% * 0.3385% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 15.24 +/- 1.08 0.007% * 0.3318% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 16.16 +/- 1.03 0.005% * 0.1707% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 10.00 +/- 0.66 0.074% * 0.0087% (0.02 0.02 0.12) = 0.000% HB VAL 18 - HE3 TRP 27 11.73 +/- 0.67 0.031% * 0.0150% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 14.36 +/- 1.11 0.010% * 0.0267% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 18.13 +/- 1.12 0.002% * 0.0417% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 17.18 +/- 0.96 0.003% * 0.0215% (0.06 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 19.86 +/- 0.74 0.001% * 0.0541% (0.15 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 20.41 +/- 0.70 0.001% * 0.0426% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.27 +/- 1.17 0.001% * 0.0285% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.05 +/- 0.63 0.000% * 0.0694% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 20.99 +/- 1.07 0.001% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.04 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.938, support = 4.29, residual support = 10.3: QB LYS+ 66 - HN LEU 67 3.28 +/- 0.40 85.169% * 74.4639% (0.95 4.41 10.70) = 95.795% kept QB LYS+ 65 - HN LEU 67 4.69 +/- 0.26 11.867% * 23.4468% (0.76 1.72 0.02) = 4.203% kept HB2 LEU 71 - HE3 TRP 27 7.60 +/- 1.54 1.245% * 0.0326% (0.09 0.02 0.02) = 0.001% HG LEU 123 - HN LEU 67 8.90 +/- 1.20 0.294% * 0.1340% (0.38 0.02 0.02) = 0.001% HB VAL 41 - HE3 TRP 27 7.71 +/- 1.43 0.957% * 0.0360% (0.10 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 67 9.67 +/- 0.90 0.250% * 0.0795% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.89 +/- 0.22 0.073% * 0.2594% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.88 +/- 0.50 0.017% * 0.2860% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 11.35 +/- 0.97 0.063% * 0.0290% (0.08 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.07 +/- 1.01 0.005% * 0.3098% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 17.32 +/- 0.87 0.004% * 0.2310% (0.65 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 19.39 +/- 0.75 0.002% * 0.3540% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.70 +/- 1.05 0.013% * 0.0389% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 16.43 +/- 1.25 0.008% * 0.0445% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.65 +/- 0.91 0.006% * 0.0425% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.28 +/- 0.73 0.007% * 0.0343% (0.10 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 21.53 +/- 1.11 0.001% * 0.1340% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.37 +/- 1.28 0.015% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 19.24 +/- 1.49 0.003% * 0.0169% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 21.27 +/- 1.25 0.001% * 0.0169% (0.05 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.874, support = 5.44, residual support = 58.5: HG LEU 67 - HN LEU 67 3.40 +/- 0.93 40.329% * 61.7503% (1.00 5.62 60.72) = 82.849% kept O HB3 LEU 67 - HN LEU 67 3.44 +/- 0.55 28.173% * 13.0975% (0.25 4.77 60.72) = 12.276% kept QG LYS+ 66 - HN LEU 67 4.47 +/- 0.24 5.044% * 22.5560% (0.41 4.98 10.70) = 3.785% kept HG LEU 73 - HE3 TRP 27 3.61 +/- 1.00 26.085% * 1.2546% (0.08 1.49 29.12) = 1.089% kept HG LEU 40 - HN LEU 67 9.64 +/- 0.89 0.046% * 0.2184% (0.99 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 67 7.69 +/- 0.28 0.186% * 0.0340% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 9.44 +/- 1.04 0.059% * 0.0988% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 11.06 +/- 0.78 0.021% * 0.1513% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.65 +/- 1.13 0.005% * 0.2184% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 13.26 +/- 0.52 0.006% * 0.1336% (0.61 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.45 +/- 1.26 0.005% * 0.1513% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 11.89 +/- 1.88 0.016% * 0.0275% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 12.69 +/- 1.56 0.008% * 0.0124% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 19.98 +/- 1.03 0.001% * 0.1600% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.02 +/- 1.02 0.002% * 0.0276% (0.13 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 16.87 +/- 0.93 0.002% * 0.0275% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.95 +/- 1.23 0.001% * 0.0201% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 14.63 +/- 1.25 0.004% * 0.0069% (0.03 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.71 +/- 0.69 0.006% * 0.0043% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 19.37 +/- 1.26 0.001% * 0.0190% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 19.21 +/- 0.76 0.001% * 0.0190% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.85 +/- 0.90 0.001% * 0.0114% (0.05 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.309, support = 4.28, residual support = 60.7: QD1 LEU 67 - HN LEU 67 3.80 +/- 0.23 93.355% * 93.3555% (0.31 4.28 60.72) = 99.955% kept QG2 ILE 119 - HN LEU 67 7.98 +/- 1.07 1.546% * 1.3635% (0.97 0.02 0.02) = 0.024% QD2 LEU 71 - HN LEU 67 8.95 +/- 0.65 0.680% * 1.3635% (0.97 0.02 0.02) = 0.011% QD2 LEU 71 - HE3 TRP 27 7.75 +/- 1.45 2.567% * 0.1714% (0.12 0.02 0.02) = 0.005% QD2 LEU 40 - HN LEU 67 9.03 +/- 0.62 0.615% * 0.3928% (0.28 0.02 0.02) = 0.003% QD1 ILE 103 - HE3 TRP 27 9.89 +/- 0.77 0.326% * 0.1772% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 74 - HE3 TRP 27 10.12 +/- 0.95 0.342% * 0.0934% (0.07 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 15.69 +/- 0.89 0.022% * 1.4097% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.78 +/- 0.53 0.029% * 0.7433% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 15.19 +/- 0.79 0.026% * 0.5808% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 10.25 +/- 1.03 0.276% * 0.0494% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.02 +/- 0.69 0.097% * 0.0730% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 11.97 +/- 0.92 0.104% * 0.0548% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 16.82 +/- 0.96 0.013% * 0.1714% (0.12 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.05 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 6.06, residual support = 29.6: O HA LYS+ 65 - HN LYS+ 66 3.53 +/- 0.06 99.068% * 96.5450% (0.61 6.06 29.57) = 99.996% kept HA2 GLY 16 - HN LYS+ 66 8.25 +/- 0.61 0.690% * 0.3610% (0.69 0.02 0.02) = 0.003% HA ALA 120 - HN LYS+ 66 10.34 +/- 0.61 0.169% * 0.5072% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 13.06 +/- 0.74 0.041% * 0.4713% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.36 +/- 0.50 0.023% * 0.2975% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.32 +/- 0.43 0.005% * 0.4971% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 21.84 +/- 0.63 0.002% * 0.5209% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 21.24 +/- 0.43 0.002% * 0.4390% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 29.40 +/- 0.69 0.000% * 0.3610% (0.69 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.6, residual support = 5.47: HA LEU 63 - HN LYS+ 66 3.58 +/- 0.19 99.996% * 98.5916% (0.99 1.60 5.47) = 100.000% kept HA2 GLY 101 - HN LYS+ 66 20.73 +/- 0.78 0.003% * 0.5562% (0.45 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 66 22.86 +/- 0.47 0.002% * 0.8522% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.869, support = 4.19, residual support = 18.3: HA ALA 64 - HN LYS+ 66 4.06 +/- 0.38 72.140% * 75.6476% (0.95 4.03 7.02) = 89.303% kept QE LYS+ 66 - HN LYS+ 66 4.89 +/- 0.39 27.155% * 24.0712% (0.22 5.45 112.67) = 10.696% kept HB2 PHE 72 - HN LYS+ 66 8.80 +/- 0.38 0.702% * 0.0883% (0.22 0.02 0.02) = 0.001% HB3 ASN 35 - HN LYS+ 66 21.55 +/- 1.02 0.003% * 0.1930% (0.49 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.758, support = 5.38, residual support = 85.8: O QB LYS+ 66 - HN LYS+ 66 2.37 +/- 0.13 79.684% * 34.4588% (0.65 5.02 112.67) = 67.663% kept QB LYS+ 65 - HN LYS+ 66 3.01 +/- 0.23 20.296% * 64.6587% (0.99 6.15 29.57) = 32.337% kept HB3 GLN 17 - HN LYS+ 66 10.29 +/- 0.71 0.014% * 0.1117% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.52 +/- 0.31 0.004% * 0.2080% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 15.36 +/- 0.43 0.001% * 0.0952% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.32 +/- 0.87 0.000% * 0.2118% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 18.37 +/- 0.72 0.000% * 0.1903% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 18.32 +/- 0.55 0.000% * 0.0655% (0.31 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.47, 7.27, 117.25 ppm): 10 chemical-shift based assignments, quality = 0.5, support = 3.75, residual support = 63.2: QG LYS+ 66 - HN LYS+ 66 3.06 +/- 0.58 78.978% * 21.1748% (0.15 4.55 112.67) = 51.468% kept HG LEU 67 - HN LYS+ 66 4.99 +/- 1.24 20.819% * 75.7439% (0.87 2.90 10.70) = 48.529% kept QB ALA 120 - HN LYS+ 66 10.53 +/- 0.51 0.055% * 0.5819% (0.97 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.25 +/- 0.90 0.041% * 0.4828% (0.80 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.20 +/- 0.70 0.041% * 0.4608% (0.76 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 66 12.59 +/- 0.81 0.023% * 0.4608% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 13.08 +/- 0.96 0.018% * 0.5819% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.10 +/- 0.38 0.015% * 0.1193% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 14.24 +/- 0.55 0.009% * 0.1676% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 21.41 +/- 1.06 0.001% * 0.2263% (0.38 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.02 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.12, residual support = 7.02: QB ALA 64 - HN LYS+ 66 4.35 +/- 0.13 100.000% *100.0000% (0.95 3.12 7.02) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.04 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 163.3: O HA LYS+ 65 - HN LYS+ 65 2.81 +/- 0.05 99.747% * 97.8040% (0.64 6.08 163.32) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.97 +/- 0.61 0.221% * 0.3362% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 12.14 +/- 0.63 0.017% * 0.3295% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.69 +/- 0.72 0.005% * 0.1972% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.05 +/- 0.47 0.002% * 0.2254% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.12 +/- 0.52 0.004% * 0.0869% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 19.83 +/- 0.65 0.001% * 0.2662% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 19.37 +/- 0.46 0.001% * 0.1696% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 18.81 +/- 0.43 0.001% * 0.1188% (0.24 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 21.25 +/- 0.64 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 27.78 +/- 0.61 0.000% * 0.3362% (0.67 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 30.42 +/- 0.45 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 4.73, residual support = 27.8: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.04 94.645% * 99.5852% (0.65 4.73 27.84) = 99.994% kept QE LYS+ 66 - HN LYS+ 65 6.44 +/- 0.77 3.992% * 0.0991% (0.15 0.02 29.57) = 0.004% HB2 PHE 72 - HN LYS+ 65 7.36 +/- 0.35 1.360% * 0.0991% (0.15 0.02 0.02) = 0.001% HB3 ASN 35 - HN LYS+ 65 21.50 +/- 0.91 0.002% * 0.2166% (0.34 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 6.85, residual support = 161.9: O QB LYS+ 65 - HN LYS+ 65 2.19 +/- 0.08 98.629% * 55.3278% (0.53 6.88 163.32) = 98.954% kept QB LYS+ 66 - HN LYS+ 65 4.54 +/- 0.24 1.323% * 43.6181% (0.65 4.38 29.57) = 1.046% kept HB3 GLN 17 - HN LYS+ 65 8.73 +/- 0.78 0.030% * 0.0469% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 10.22 +/- 1.07 0.013% * 0.0790% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 12.11 +/- 0.39 0.004% * 0.1529% (0.50 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 15.19 +/- 0.44 0.001% * 0.1686% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 17.10 +/- 0.77 0.000% * 0.2087% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.03 +/- 0.83 0.000% * 0.1827% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 18.40 +/- 0.61 0.000% * 0.1362% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 18.79 +/- 0.90 0.000% * 0.0790% (0.26 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.141, support = 5.34, residual support = 160.6: HG2 LYS+ 65 - HN LYS+ 65 3.00 +/- 0.45 97.122% * 58.2323% (0.14 5.41 163.32) = 98.327% kept HG LEU 67 - HN LYS+ 65 6.57 +/- 1.24 2.612% * 36.7643% (0.36 1.29 0.02) = 1.670% kept QB ALA 120 - HN LYS+ 65 11.91 +/- 0.52 0.038% * 1.0284% (0.65 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 65 12.05 +/- 1.02 0.032% * 1.0847% (0.69 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.92 +/- 0.36 0.059% * 0.5292% (0.34 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 65 12.96 +/- 0.88 0.025% * 1.0284% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 11.86 +/- 0.77 0.041% * 0.4469% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.29 +/- 0.71 0.036% * 0.4469% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 14.11 +/- 1.95 0.028% * 0.1677% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.40 +/- 0.46 0.007% * 0.2711% (0.17 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.213, support = 4.89, residual support = 143.4: HG3 LYS+ 65 - HN LYS+ 65 3.47 +/- 0.36 88.807% * 43.5196% (0.17 5.28 163.32) = 87.724% kept HB2 LEU 63 - HN LYS+ 65 5.05 +/- 0.30 10.617% * 50.9236% (0.50 2.12 1.43) = 12.272% kept HB3 ASP- 44 - HN LYS+ 65 10.21 +/- 0.54 0.159% * 0.5525% (0.58 0.02 0.02) = 0.002% HB VAL 42 - HN LYS+ 65 9.34 +/- 0.36 0.277% * 0.1649% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 13.33 +/- 1.32 0.039% * 0.6257% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 15.17 +/- 0.52 0.015% * 0.6556% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 13.07 +/- 0.48 0.036% * 0.2042% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 16.54 +/- 0.90 0.009% * 0.6556% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.11 +/- 0.75 0.007% * 0.2719% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.27 +/- 0.42 0.005% * 0.3480% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 16.53 +/- 1.04 0.010% * 0.1158% (0.12 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 22.00 +/- 0.54 0.002% * 0.6600% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.22 +/- 0.98 0.008% * 0.1309% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.59 +/- 0.76 0.003% * 0.2966% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.19 +/- 0.43 0.003% * 0.2483% (0.26 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 22.65 +/- 1.70 0.002% * 0.4012% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 22.38 +/- 1.08 0.001% * 0.2256% (0.24 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.73, residual support = 27.8: QB ALA 64 - HN LYS+ 65 2.67 +/- 0.23 100.000% *100.0000% (0.65 4.73 27.84) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 6.95: HA ALA 61 - HN ALA 64 3.69 +/- 0.21 98.984% * 95.1123% (0.95 0.75 6.95) = 99.979% kept HD2 PRO 68 - HN ALA 64 8.60 +/- 0.26 0.656% * 2.1470% (0.80 0.02 0.02) = 0.015% HD3 PRO 58 - HN ALA 64 9.59 +/- 0.27 0.333% * 1.7345% (0.65 0.02 0.02) = 0.006% HA VAL 75 - HN ALA 64 14.65 +/- 0.30 0.027% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.23, residual support = 20.4: O HA ALA 64 - HN ALA 64 2.85 +/- 0.02 98.456% * 99.5362% (0.95 4.23 20.42) = 99.998% kept HB2 PHE 72 - HN ALA 64 6.01 +/- 0.41 1.242% * 0.1108% (0.22 0.02 38.48) = 0.001% QE LYS+ 66 - HN ALA 64 7.58 +/- 0.48 0.301% * 0.1108% (0.22 0.02 7.02) = 0.000% HB3 ASN 35 - HN ALA 64 20.11 +/- 0.89 0.001% * 0.2422% (0.49 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 894 (1.80, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 4.68, residual support = 26.4: QB LYS+ 65 - HN ALA 64 4.31 +/- 0.10 71.057% * 82.4397% (0.92 4.84 27.84) = 92.882% kept QB LYS+ 66 - HN ALA 64 5.07 +/- 0.26 27.761% * 16.1594% (0.34 2.57 7.02) = 7.113% kept HB3 GLN 17 - HN ALA 64 9.48 +/- 0.47 0.661% * 0.3084% (0.84 0.02 1.22) = 0.003% HB2 LEU 71 - HN ALA 64 10.62 +/- 0.35 0.330% * 0.3493% (0.95 0.02 0.02) = 0.002% HG2 PRO 93 - HN ALA 64 15.26 +/- 0.77 0.039% * 0.2240% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 13.27 +/- 0.36 0.085% * 0.0731% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.32 +/- 0.78 0.018% * 0.3084% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.83 +/- 0.89 0.046% * 0.0731% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 22.62 +/- 1.26 0.004% * 0.0647% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.24, residual support = 55.0: HB2 LEU 63 - HN ALA 64 2.85 +/- 0.29 97.284% * 96.8149% (0.73 7.24 55.03) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.62 +/- 0.53 2.008% * 0.0918% (0.25 0.02 27.84) = 0.002% HB3 ASP- 44 - HN ALA 64 8.20 +/- 0.55 0.220% * 0.3076% (0.84 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 64 7.28 +/- 0.34 0.401% * 0.0918% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 13.00 +/- 1.24 0.015% * 0.3483% (0.95 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 13.24 +/- 0.58 0.012% * 0.3650% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.23 +/- 0.42 0.030% * 0.1136% (0.31 0.02 0.14) = 0.000% HG LEU 98 - HN ALA 64 14.37 +/- 0.93 0.007% * 0.3650% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.94 +/- 0.40 0.004% * 0.1937% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.89 +/- 0.75 0.004% * 0.1514% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.13 +/- 0.98 0.006% * 0.0645% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.86 +/- 0.70 0.002% * 0.1651% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 20.45 +/- 0.56 0.001% * 0.3674% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.30 +/- 0.82 0.004% * 0.0729% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.24 +/- 0.47 0.002% * 0.1382% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 20.75 +/- 1.86 0.001% * 0.2233% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 20.45 +/- 1.10 0.001% * 0.1256% (0.34 0.02 0.02) = 0.000% Distance limit 3.66 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 = 55.0: HG LEU 63 - HN ALA 64 4.32 +/- 0.83 89.987% * 98.6077% (0.53 6.87 55.03) = 99.987% kept QD1 ILE 119 - HN ALA 64 6.60 +/- 0.56 9.594% * 0.1080% (0.20 0.02 0.02) = 0.012% QG2 VAL 108 - HN ALA 64 13.42 +/- 0.69 0.144% * 0.3310% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN ALA 64 14.97 +/- 1.07 0.077% * 0.5038% (0.92 0.02 0.02) = 0.000% HB2 LEU 104 - HN ALA 64 13.18 +/- 0.56 0.155% * 0.2447% (0.45 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 16.63 +/- 0.82 0.043% * 0.2048% (0.38 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 1 structures by 0.18 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.81, residual support = 55.0: HB3 LEU 63 - HN ALA 64 3.53 +/- 0.44 81.583% * 99.3402% (0.97 6.81 55.03) = 99.967% kept QG1 VAL 18 - HN ALA 64 5.96 +/- 1.32 13.380% * 0.1590% (0.53 0.02 8.40) = 0.026% QG1 VAL 70 - HN ALA 64 6.44 +/- 0.65 3.373% * 0.1242% (0.41 0.02 0.02) = 0.005% QD1 LEU 123 - HN ALA 64 7.49 +/- 1.19 1.438% * 0.0673% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 9.66 +/- 0.76 0.209% * 0.0673% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 14.77 +/- 0.29 0.018% * 0.2420% (0.80 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.07 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.809, support = 6.2, residual support = 55.0: QD2 LEU 63 - HN ALA 64 4.53 +/- 0.34 44.053% * 60.6364% (1.00 5.86 55.03) = 56.010% kept QD1 LEU 63 - HN ALA 64 4.37 +/- 0.29 53.993% * 38.8531% (0.57 6.63 55.03) = 43.987% kept QD2 LEU 115 - HN ALA 64 8.24 +/- 0.73 1.364% * 0.0516% (0.25 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 64 11.10 +/- 0.38 0.218% * 0.1255% (0.61 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 11.16 +/- 0.30 0.214% * 0.1171% (0.57 0.02 0.14) = 0.001% QD2 LEU 98 - HN ALA 64 12.33 +/- 1.02 0.131% * 0.0851% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 18.95 +/- 2.08 0.012% * 0.0851% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 17.54 +/- 1.40 0.015% * 0.0461% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.02 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 20.4: O QB ALA 64 - HN ALA 64 2.06 +/- 0.08 100.000% *100.0000% (0.95 4.23 20.42) = 100.000% kept Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.59 +/- 0.02 99.928% * 99.3632% (0.97 5.25 42.50) = 100.000% kept HA SER 117 - HN LEU 63 12.15 +/- 0.44 0.069% * 0.1613% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.04 +/- 0.55 0.002% * 0.3142% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 27.92 +/- 0.82 0.000% * 0.1613% (0.41 0.02 0.02) = 0.000% Distance limit 4.02 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 = 11.8: HA PHE 60 - HN LEU 63 3.08 +/- 0.28 99.790% * 92.4872% (0.69 1.50 11.82) = 99.998% kept HA ALA 120 - HN LEU 63 9.68 +/- 0.49 0.126% * 0.6124% (0.34 0.02 0.02) = 0.001% QB SER 117 - HN LEU 63 11.84 +/- 0.46 0.037% * 1.7794% (0.99 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.11 +/- 0.56 0.030% * 1.3720% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 63 14.52 +/- 0.44 0.011% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 17.48 +/- 0.28 0.003% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 18.88 +/- 0.52 0.002% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 243.4: O HA LEU 63 - HN LEU 63 2.79 +/- 0.04 99.999% * 99.6052% (0.76 7.54 243.37) = 100.000% kept HA2 GLY 101 - HN LEU 63 20.36 +/- 0.71 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 21.12 +/- 0.49 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 42.5: HB2 ASP- 62 - HN LEU 63 3.09 +/- 0.42 99.979% * 99.7494% (0.98 5.25 42.50) = 100.000% kept HB2 PRO 52 - HN LEU 63 16.24 +/- 0.77 0.007% * 0.1739% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 14.23 +/- 0.43 0.014% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 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 3.21 +/- 0.33 99.980% * 98.9530% (0.95 5.25 42.50) = 100.000% kept HG3 MET 96 - HN LEU 63 13.92 +/- 0.46 0.018% * 0.3680% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 23.74 +/- 1.64 0.001% * 0.2895% (0.73 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 23.59 +/- 1.18 0.001% * 0.1639% (0.41 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 27.98 +/- 1.67 0.000% * 0.2257% (0.57 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.02 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.97, residual support = 243.4: O HB2 LEU 63 - HN LEU 63 2.18 +/- 0.14 99.758% * 97.0988% (0.73 7.97 243.37) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.68 +/- 0.64 0.164% * 0.0836% (0.25 0.02 1.43) = 0.000% HB3 ASP- 44 - HN LEU 63 8.73 +/- 0.68 0.030% * 0.2801% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 11.84 +/- 1.13 0.008% * 0.3173% (0.95 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 8.69 +/- 0.29 0.028% * 0.0836% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 12.20 +/- 0.43 0.004% * 0.3324% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 15.03 +/- 0.98 0.001% * 0.3324% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 12.87 +/- 0.51 0.003% * 0.1035% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.49 +/- 0.68 0.002% * 0.1379% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.28 +/- 0.41 0.001% * 0.1765% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.41 +/- 0.48 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 20.51 +/- 0.64 0.000% * 0.3346% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 15.91 +/- 0.88 0.001% * 0.0587% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 19.63 +/- 0.62 0.000% * 0.1504% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 21.41 +/- 1.90 0.000% * 0.2034% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 18.62 +/- 0.87 0.000% * 0.0664% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 20.81 +/- 1.15 0.000% * 0.1144% (0.34 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.58, residual support = 243.4: HG LEU 63 - HN LEU 63 2.99 +/- 0.55 99.680% * 99.5047% (1.00 7.58 243.37) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.64 +/- 0.46 0.282% * 0.0461% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.55 +/- 1.00 0.034% * 0.1911% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 17.65 +/- 0.90 0.004% * 0.2580% (0.98 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 2 structures by 0.16 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 243.4: O HB3 LEU 63 - HN LEU 63 3.41 +/- 0.13 93.658% * 99.4092% (0.97 7.61 243.37) = 99.994% kept QG1 VAL 18 - HN LEU 63 7.60 +/- 1.23 1.705% * 0.1424% (0.53 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 63 6.36 +/- 1.04 3.514% * 0.0603% (0.22 0.02 0.02) = 0.002% QG1 VAL 70 - HN LEU 63 7.54 +/- 0.58 1.029% * 0.1113% (0.41 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 63 11.49 +/- 0.77 0.073% * 0.0603% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 14.00 +/- 0.25 0.020% * 0.2167% (0.80 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 7.01, residual support = 243.4: QD1 LEU 63 - HN LEU 63 3.58 +/- 0.30 53.610% * 48.0193% (0.90 6.55 243.37) = 53.409% kept QD2 LEU 63 - HN LEU 63 3.71 +/- 0.58 43.593% * 51.5088% (0.84 7.54 243.37) = 46.586% kept QD2 LEU 115 - HN LEU 63 6.17 +/- 0.72 2.668% * 0.0926% (0.57 0.02 0.02) = 0.005% QD1 LEU 73 - HN LEU 63 12.62 +/- 0.40 0.027% * 0.1467% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 11.83 +/- 0.46 0.041% * 0.0505% (0.31 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 12.31 +/- 0.35 0.032% * 0.0455% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 13.06 +/- 1.04 0.024% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 18.35 +/- 1.41 0.003% * 0.0861% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 19.55 +/- 2.15 0.003% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 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 2.68 +/- 0.41 99.990% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 15.35 +/- 0.74 0.004% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.32 +/- 0.39 0.006% * 0.1049% (0.17 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.03 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 2.41 +/- 0.35 99.998% * 98.5737% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.65 +/- 0.53 0.002% * 0.5013% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 25.60 +/- 1.69 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 24.78 +/- 1.21 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 28.26 +/- 1.37 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.395, support = 0.0194, residual support = 0.0194: QB LYS+ 66 - HN ASP- 62 5.90 +/- 0.42 88.627% * 5.0993% (0.32 0.02 0.02) = 79.190% kept HG LEU 123 - HN ASP- 62 9.67 +/- 1.04 6.717% * 12.8527% (0.82 0.02 0.02) = 15.128% kept HG2 ARG+ 54 - HN ASP- 62 12.52 +/- 0.72 1.151% * 7.6923% (0.49 0.02 0.02) = 1.552% kept HG3 PRO 68 - HN ASP- 62 12.85 +/- 0.31 0.870% * 8.7895% (0.56 0.02 0.02) = 1.341% kept HB3 PRO 52 - HN ASP- 62 15.08 +/- 0.85 0.355% * 12.8527% (0.82 0.02 0.02) = 0.799% HB3 ASP- 105 - HN ASP- 62 13.85 +/- 0.55 0.596% * 7.1484% (0.45 0.02 0.02) = 0.746% QB LYS+ 106 - HN ASP- 62 14.12 +/- 0.53 0.523% * 3.3879% (0.21 0.02 0.02) = 0.310% HG2 PRO 93 - HN ASP- 62 13.66 +/- 0.73 0.648% * 2.3795% (0.15 0.02 0.02) = 0.270% HB VAL 41 - HN ASP- 62 16.61 +/- 0.39 0.188% * 7.6923% (0.49 0.02 0.02) = 0.253% HG12 ILE 103 - HN ASP- 62 18.38 +/- 0.69 0.105% * 9.8662% (0.63 0.02 0.02) = 0.182% QB LYS+ 33 - HN ASP- 62 18.51 +/- 0.89 0.103% * 5.5858% (0.35 0.02 0.02) = 0.101% HB ILE 103 - HN ASP- 62 20.10 +/- 0.52 0.061% * 8.2409% (0.52 0.02 0.02) = 0.088% HB3 GLN 90 - HN ASP- 62 22.89 +/- 0.78 0.027% * 4.6346% (0.29 0.02 0.02) = 0.022% QB LYS+ 81 - HN ASP- 62 23.20 +/- 1.56 0.028% * 3.7777% (0.24 0.02 0.02) = 0.019% Distance limit 4.22 A violated in 19 structures by 1.58 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 = 8.31: QB ALA 61 - HN ASP- 62 2.70 +/- 0.08 98.410% * 94.7960% (0.80 2.79 8.31) = 99.992% kept QG LYS+ 66 - HN ASP- 62 5.83 +/- 0.83 1.472% * 0.4468% (0.52 0.02 0.02) = 0.007% HB3 LEU 67 - HN ASP- 62 9.48 +/- 0.77 0.064% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.88 +/- 0.39 0.024% * 0.7366% (0.86 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 13.85 +/- 0.97 0.006% * 0.7301% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.88 +/- 0.53 0.009% * 0.3585% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.08 +/- 1.62 0.007% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 14.27 +/- 0.63 0.005% * 0.3028% (0.35 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.69 +/- 0.60 0.003% * 0.1837% (0.21 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 22.23 +/- 2.13 0.000% * 0.7349% (0.86 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 22.74 +/- 1.50 0.000% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 22.95 +/- 1.08 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.844, support = 1.6, residual support = 3.21: QB LYS+ 65 - HN LEU 63 4.70 +/- 0.25 47.570% * 54.8034% (0.76 1.93 1.43) = 55.976% kept QB LYS+ 66 - HN LEU 63 4.66 +/- 0.32 49.404% * 41.4826% (0.95 1.18 5.47) = 44.004% kept HG LEU 123 - HN LEU 63 8.35 +/- 1.11 2.534% * 0.2785% (0.38 0.02 0.02) = 0.015% HB2 LEU 71 - HN LEU 63 12.60 +/- 0.37 0.122% * 0.5388% (0.73 0.02 0.02) = 0.001% HG2 PRO 93 - HN LEU 63 14.02 +/- 0.69 0.069% * 0.7354% (0.99 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.63 +/- 0.35 0.050% * 0.5941% (0.80 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 12.00 +/- 0.59 0.176% * 0.1652% (0.22 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 16.41 +/- 0.59 0.026% * 0.4800% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 17.62 +/- 0.75 0.017% * 0.6436% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 15.94 +/- 1.02 0.032% * 0.2785% (0.38 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.05, residual support = 41.5: O HA PHE 60 - HN ALA 61 3.62 +/- 0.02 99.805% * 97.6426% (0.69 5.05 41.46) = 99.999% kept QB SER 117 - HN ALA 61 13.47 +/- 0.48 0.038% * 0.5583% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 13.03 +/- 0.69 0.048% * 0.3870% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 13.94 +/- 0.37 0.031% * 0.4705% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.07 +/- 0.45 0.046% * 0.1922% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.40 +/- 0.56 0.017% * 0.4305% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.70 +/- 0.51 0.015% * 0.3189% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.937, support = 2.71, residual support = 17.7: O HA ALA 61 - HN ALA 61 2.77 +/- 0.04 97.955% * 67.0144% (0.95 2.73 17.83) = 99.009% kept HD3 PRO 58 - HN ALA 61 5.29 +/- 0.14 2.030% * 32.3760% (0.65 1.93 1.18) = 0.991% HD2 PRO 68 - HN ALA 61 13.14 +/- 0.30 0.009% * 0.4151% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.61 +/- 0.43 0.007% * 0.1946% (0.38 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.85, residual support = 41.5: HB2 PHE 60 - HN ALA 61 2.97 +/- 0.31 99.804% * 99.4624% (0.84 4.85 41.46) = 100.000% kept HB THR 46 - HN ALA 61 8.84 +/- 0.57 0.195% * 0.0972% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 25.68 +/- 1.23 0.000% * 0.4404% (0.90 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.05, residual support = 41.5: HB3 PHE 60 - HN ALA 61 2.90 +/- 0.40 99.960% * 99.1999% (0.98 5.05 41.46) = 100.000% kept HB2 PHE 97 - HN ALA 61 13.23 +/- 0.73 0.024% * 0.1649% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 15.65 +/- 0.86 0.008% * 0.3479% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 15.76 +/- 0.56 0.007% * 0.1505% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.38 +/- 0.86 0.001% * 0.1368% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 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 = 3.98, residual support = 17.8: O QB ALA 61 - HN ALA 61 2.10 +/- 0.07 99.903% * 95.4421% (0.73 3.98 17.83) = 99.999% kept QG LYS+ 66 - HN ALA 61 8.09 +/- 0.82 0.037% * 0.6467% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.54 +/- 0.62 0.026% * 0.4002% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.60 +/- 0.79 0.007% * 0.5723% (0.87 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.59 +/- 0.42 0.012% * 0.3211% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 10.59 +/- 1.23 0.009% * 0.3211% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.84 +/- 0.70 0.002% * 0.6539% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 12.77 +/- 0.95 0.002% * 0.2712% (0.41 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.75 +/- 0.87 0.001% * 0.4002% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 19.87 +/- 2.05 0.000% * 0.3471% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.03 +/- 1.08 0.000% * 0.6241% (0.95 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.07, residual support = 37.7: HD3 PRO 58 - HN PHE 59 2.31 +/- 0.05 99.853% * 99.4970% (0.76 6.07 37.66) = 100.000% kept HA ALA 61 - HN PHE 59 6.87 +/- 0.16 0.145% * 0.1141% (0.26 0.02 1.06) = 0.000% HA VAL 75 - HN PHE 59 15.86 +/- 0.41 0.001% * 0.3227% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.56 +/- 0.52 0.001% * 0.0662% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 56.4: O HB2 PHE 59 - HN PHE 59 2.47 +/- 0.27 99.433% * 98.1842% (0.76 4.37 56.40) = 99.998% kept QB PHE 55 - HN PHE 59 6.24 +/- 0.21 0.462% * 0.4290% (0.73 0.02 0.02) = 0.002% HB3 CYS 53 - HN PHE 59 9.16 +/- 0.63 0.048% * 0.3115% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 9.94 +/- 1.17 0.044% * 0.2751% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.93 +/- 0.51 0.009% * 0.3934% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.49 +/- 0.42 0.003% * 0.4067% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 56.4: O HB3 PHE 59 - HN PHE 59 2.30 +/- 0.23 99.945% * 99.8371% (0.67 4.98 56.40) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.75 +/- 0.71 0.054% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 15.95 +/- 0.53 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.27, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 3.10 +/- 0.15 99.773% * 95.4428% (0.19 6.27 37.66) = 99.998% kept HB2 GLN 116 - HN PHE 59 8.86 +/- 0.56 0.206% * 1.0198% (0.64 0.02 0.02) = 0.002% HB3 PHE 97 - HN PHE 59 13.28 +/- 0.46 0.018% * 0.8386% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 18.58 +/- 0.50 0.002% * 0.9776% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 23.57 +/- 0.45 0.001% * 1.1270% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 23.96 +/- 0.62 0.000% * 0.5943% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 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 = 6.27, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.71 +/- 0.32 99.755% * 98.7222% (0.76 6.27 37.66) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.95 +/- 0.48 0.115% * 0.1321% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.24 +/- 0.74 0.018% * 0.3149% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.08 +/- 0.43 0.100% * 0.0563% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.54 +/- 0.71 0.009% * 0.0435% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.55 +/- 0.45 0.002% * 0.0893% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 21.87 +/- 2.00 0.000% * 0.3205% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 30.36 +/- 1.77 0.000% * 0.3212% (0.77 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 6.22, residual support = 37.5: O HB3 PRO 58 - HN PHE 59 4.11 +/- 0.09 88.010% * 90.6341% (0.69 6.27 37.66) = 98.773% kept HB ILE 56 - HN PHE 59 5.77 +/- 0.18 11.878% * 8.3443% (0.19 2.08 22.04) = 1.227% kept HB2 MET 92 - HN PHE 59 15.28 +/- 0.77 0.035% * 0.2341% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.86 +/- 0.62 0.062% * 0.0804% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.72 +/- 0.47 0.007% * 0.1825% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 22.23 +/- 1.73 0.004% * 0.1696% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 23.90 +/- 2.18 0.003% * 0.1210% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 30.23 +/- 1.96 0.001% * 0.2341% (0.56 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.29 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 5.15, residual support = 22.0: QG1 ILE 56 - HN PHE 59 4.63 +/- 0.16 99.140% * 98.1137% (0.67 5.15 22.04) = 99.998% kept QD LYS+ 106 - HN PHE 59 14.53 +/- 0.83 0.113% * 0.3520% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.92 +/- 0.59 0.219% * 0.1499% (0.26 0.02 0.02) = 0.000% HB3 MET 92 - HN PHE 59 14.54 +/- 0.98 0.117% * 0.1971% (0.35 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 15.48 +/- 0.54 0.074% * 0.2666% (0.47 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 12.86 +/- 0.99 0.256% * 0.0678% (0.12 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.00 +/- 0.63 0.042% * 0.3671% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 18.37 +/- 0.94 0.027% * 0.3359% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 20.54 +/- 0.65 0.013% * 0.1499% (0.26 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 1 structures by 0.36 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.353, support = 0.02, residual support = 0.727: HA ALA 61 - HN ALA 57 8.26 +/- 0.26 98.569% * 14.7090% (0.34 0.02 0.75) = 97.100% kept HA VAL 24 - HN ALA 57 19.57 +/- 1.00 0.582% * 41.6148% (0.97 0.02 0.02) = 1.622% kept HD2 PRO 68 - HN ALA 57 18.73 +/- 0.43 0.742% * 22.6869% (0.53 0.02 0.02) = 1.127% kept HA LYS+ 38 - HN ALA 57 25.90 +/- 0.93 0.107% * 20.9893% (0.49 0.02 0.02) = 0.150% Distance limit 3.45 A violated in 20 structures by 4.79 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 5.77 +/- 0.54 62.301% * 30.3140% (0.34 0.02 0.02) = 59.247% kept HD2 ARG+ 54 - HN ALA 57 6.59 +/- 0.93 33.578% * 36.5352% (0.41 0.02 0.02) = 38.485% kept HD3 PRO 93 - HN ALA 57 9.31 +/- 0.74 4.039% * 17.5871% (0.20 0.02 0.02) = 2.229% kept HD3 PRO 68 - HN ALA 57 17.65 +/- 0.35 0.081% * 15.5637% (0.18 0.02 0.02) = 0.040% Distance limit 4.40 A violated in 14 structures by 0.89 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.575, support = 4.51, residual support = 25.3: HB3 PRO 58 - HN ALA 57 5.19 +/- 0.17 24.078% * 75.0904% (0.90 4.23 25.34) = 50.221% kept HB ILE 56 - HN ALA 57 4.25 +/- 0.19 75.762% * 23.6540% (0.25 4.79 25.17) = 49.778% kept HB2 MET 92 - HN ALA 57 13.16 +/- 0.97 0.098% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.58 +/- 0.77 0.050% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 20.24 +/- 0.63 0.007% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 23.33 +/- 1.93 0.003% * 0.2084% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 26.38 +/- 2.31 0.002% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 31.50 +/- 2.37 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.58, residual support = 23.2: O QB ALA 57 - HN ALA 57 2.10 +/- 0.04 99.983% * 97.7426% (0.92 4.58 23.21) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 9.85 +/- 0.67 0.010% * 0.4581% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.53 +/- 0.85 0.004% * 0.2250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 14.25 +/- 0.47 0.001% * 0.4145% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.56 +/- 0.38 0.001% * 0.2432% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 17.63 +/- 1.10 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.75 +/- 1.14 0.000% * 0.1900% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 22.00 +/- 1.33 0.000% * 0.2990% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 24.99 +/- 3.26 0.000% * 0.1285% (0.28 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 25.2: QG2 ILE 56 - HN ALA 57 3.30 +/- 0.26 99.742% * 97.2041% (0.87 4.79 25.17) = 99.999% kept QB ALA 91 - HN ALA 57 10.48 +/- 1.05 0.134% * 0.4519% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN ALA 57 10.54 +/- 0.66 0.105% * 0.2099% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 18.26 +/- 0.94 0.004% * 0.4519% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 17.50 +/- 0.81 0.005% * 0.3216% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.11 +/- 0.49 0.004% * 0.3216% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 18.45 +/- 0.82 0.004% * 0.1597% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 20.15 +/- 0.50 0.002% * 0.1925% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.94 +/- 0.62 0.001% * 0.2279% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 27.33 +/- 2.88 0.000% * 0.4589% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 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 = 59.8: O HB2 ASN 69 - HD21 ASN 69 2.57 +/- 0.35 99.956% * 98.2918% (0.36 3.63 59.82) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.43 +/- 1.09 0.040% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.08 +/- 1.91 0.003% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 25.07 +/- 0.97 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.97 +/- 0.97 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 26.3: QG1 VAL 70 - HD21 ASN 69 3.61 +/- 0.85 97.971% * 97.4970% (0.32 4.15 26.27) = 99.992% kept HB3 LEU 63 - HD21 ASN 69 10.12 +/- 1.05 0.331% * 0.8299% (0.56 0.02 0.02) = 0.003% QD1 LEU 123 - HD21 ASN 69 9.05 +/- 1.33 0.895% * 0.2831% (0.19 0.02 0.02) = 0.003% QD1 LEU 71 - HD21 ASN 69 9.55 +/- 1.31 0.658% * 0.2831% (0.19 0.02 0.02) = 0.002% QG1 VAL 18 - HD21 ASN 69 11.85 +/- 1.40 0.140% * 0.5701% (0.39 0.02 0.02) = 0.001% QG1 VAL 108 - HD21 ASN 69 20.49 +/- 0.93 0.004% * 0.5369% (0.36 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.398, support = 0.0198, residual support = 0.0198: HA LYS+ 99 - HD21 ASN 69 10.44 +/- 1.58 19.346% * 19.7883% (0.53 0.02 0.02) = 38.863% kept HA LEU 123 - HD21 ASN 69 10.49 +/- 1.04 24.785% * 14.3693% (0.39 0.02 0.02) = 36.155% kept HA LEU 40 - HD21 ASN 69 8.96 +/- 1.39 48.531% * 2.8311% (0.08 0.02 0.02) = 13.948% kept HA ASN 35 - HD21 ASN 69 13.71 +/- 2.07 4.485% * 17.4728% (0.47 0.02 0.02) = 7.956% kept HA PHE 59 - HD21 ASN 69 15.47 +/- 0.85 2.212% * 8.6000% (0.23 0.02 0.02) = 1.931% kept HA ILE 56 - HD21 ASN 69 19.74 +/- 0.79 0.481% * 16.7505% (0.45 0.02 0.02) = 0.818% HA ASP- 113 - HD21 ASN 69 23.61 +/- 0.98 0.161% * 20.1881% (0.54 0.02 0.02) = 0.329% Distance limit 4.73 A violated in 20 structures by 3.13 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.26, residual support = 15.4: QB PHE 55 - HN ILE 56 2.94 +/- 0.33 91.875% * 97.6793% (0.97 4.26 15.41) = 99.961% kept HB3 CYS 53 - HN ILE 56 5.00 +/- 0.34 4.870% * 0.4585% (0.97 0.02 0.02) = 0.025% HB2 PHE 59 - HN ILE 56 5.87 +/- 0.37 1.835% * 0.3631% (0.76 0.02 22.04) = 0.007% HD2 ARG+ 54 - HN ILE 56 6.90 +/- 0.58 0.962% * 0.4386% (0.92 0.02 0.02) = 0.005% HD3 PRO 93 - HN ILE 56 7.34 +/- 0.76 0.449% * 0.4740% (1.00 0.02 0.02) = 0.002% HD3 PRO 68 - HN ILE 56 19.37 +/- 0.37 0.001% * 0.4709% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 15.81 +/- 1.60 0.005% * 0.0206% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 19.62 +/- 1.07 0.001% * 0.0199% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.85 +/- 1.93 0.001% * 0.0199% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 23.66 +/- 2.18 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 26.60 +/- 0.85 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 33.41 +/- 2.33 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.03 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.99, residual support = 116.2: O HB ILE 56 - HN ILE 56 2.43 +/- 0.16 99.140% * 97.6321% (0.87 5.99 116.23) = 99.999% kept HB3 PRO 58 - HN ILE 56 7.15 +/- 0.25 0.176% * 0.3008% (0.80 0.02 0.02) = 0.001% HG2 ARG+ 54 - HN ILE 56 6.11 +/- 0.63 0.634% * 0.0658% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 11.38 +/- 1.08 0.013% * 0.3554% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.03 +/- 0.63 0.005% * 0.1684% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 14.72 +/- 0.93 0.002% * 0.1281% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 12.02 +/- 2.91 0.011% * 0.0154% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.34 +/- 1.95 0.001% * 0.1544% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 15.97 +/- 0.47 0.001% * 0.0743% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 20.90 +/- 0.64 0.000% * 0.3748% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.84 +/- 0.44 0.008% * 0.0067% (0.02 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 14.69 +/- 4.05 0.004% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 27.18 +/- 2.12 0.000% * 0.3625% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 22.75 +/- 0.72 0.000% * 0.1044% (0.28 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.03 +/- 0.78 0.000% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.92 +/- 0.35 0.002% * 0.0056% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.84 +/- 0.41 0.000% * 0.0508% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 20.68 +/- 2.08 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 22.92 +/- 1.99 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 19.55 +/- 5.02 0.001% * 0.0025% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 33.32 +/- 2.46 0.000% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 22.89 +/- 4.33 0.000% * 0.0032% (0.01 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 28.54 +/- 1.43 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 30.81 +/- 3.98 0.000% * 0.0157% (0.04 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 25.04 +/- 2.25 0.000% * 0.0045% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 24.76 +/- 0.81 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 35.14 +/- 2.37 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 42.15 +/- 4.65 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 116.2: QG1 ILE 56 - HN ILE 56 4.12 +/- 0.04 97.839% * 98.0277% (0.87 5.17 116.23) = 99.998% kept HB3 MET 92 - HN ILE 56 10.64 +/- 1.16 0.456% * 0.1958% (0.45 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN ILE 56 11.36 +/- 0.54 0.233% * 0.1490% (0.34 0.02 2.28) = 0.000% QD LYS+ 106 - HN ILE 56 14.78 +/- 0.96 0.051% * 0.3498% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 15.99 +/- 0.41 0.029% * 0.2649% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.92 +/- 0.24 0.970% * 0.0065% (0.01 0.02 21.01) = 0.000% HB ILE 89 - HN ILE 56 16.43 +/- 0.84 0.026% * 0.1490% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 20.28 +/- 0.68 0.007% * 0.3648% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 12.46 +/- 3.14 0.223% * 0.0085% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 21.60 +/- 0.91 0.005% * 0.3338% (0.76 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 14.92 +/- 4.51 0.105% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 17.69 +/- 0.93 0.017% * 0.0674% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 18.04 +/- 2.10 0.017% * 0.0164% (0.04 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 20.05 +/- 1.64 0.008% * 0.0115% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 20.98 +/- 3.87 0.009% * 0.0065% (0.01 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 25.78 +/- 3.60 0.002% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 26.48 +/- 4.01 0.002% * 0.0145% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 32.28 +/- 3.41 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.26 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.239, support = 0.841, residual support = 5.79: QB ALA 110 - HN ILE 56 3.85 +/- 0.54 91.064% * 23.9648% (0.20 0.88 6.24) = 92.797% kept HB3 LEU 115 - HN ILE 56 7.18 +/- 0.60 2.699% * 45.8084% (0.92 0.36 0.02) = 5.257% kept HG LEU 115 - HN ILE 56 7.46 +/- 0.76 3.522% * 12.2762% (0.38 0.24 0.02) = 1.838% kept QB ALA 61 - HN ILE 56 7.46 +/- 0.30 2.154% * 1.0314% (0.38 0.02 0.02) = 0.094% QG LYS+ 66 - HN ILE 56 13.77 +/- 0.87 0.060% * 1.9956% (0.73 0.02 0.02) = 0.005% QB ALA 120 - HN ILE 56 13.97 +/- 0.27 0.050% * 1.0314% (0.38 0.02 0.02) = 0.002% HG LEU 73 - HN ILE 56 16.76 +/- 0.75 0.016% * 2.4646% (0.90 0.02 0.02) = 0.002% HG LEU 67 - HN ILE 56 17.23 +/- 1.20 0.014% * 2.2954% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 18.77 +/- 0.80 0.008% * 2.5368% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 17.39 +/- 0.82 0.013% * 1.4459% (0.53 0.02 0.02) = 0.001% HG LEU 80 - HZ2 TRP 87 10.68 +/- 1.12 0.319% * 0.0266% (0.01 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 18.69 +/- 1.79 0.010% * 0.6118% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 18.59 +/- 0.87 0.010% * 0.4240% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.15 +/- 0.83 0.005% * 0.5439% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 25.85 +/- 1.32 0.001% * 2.6521% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 15.73 +/- 1.78 0.030% * 0.0236% (0.01 0.02 0.02) = 0.000% HG LEU 73 - HZ2 TRP 87 21.05 +/- 2.11 0.005% * 0.1070% (0.04 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 22.35 +/- 3.01 0.004% * 0.1101% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 25.14 +/- 4.94 0.002% * 0.1151% (0.04 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 25.81 +/- 3.44 0.002% * 0.1101% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 23.10 +/- 1.02 0.003% * 0.0448% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 24.50 +/- 3.05 0.002% * 0.0448% (0.02 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 25.72 +/- 3.17 0.002% * 0.0448% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 29.19 +/- 2.42 0.001% * 0.0866% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 30.13 +/- 2.45 0.001% * 0.0996% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 29.55 +/- 2.74 0.001% * 0.0627% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 27.38 +/- 3.37 0.001% * 0.0236% (0.01 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 26.49 +/- 1.54 0.001% * 0.0184% (0.01 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.06 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.36, residual support = 116.2: QG2 ILE 56 - HN ILE 56 2.64 +/- 0.28 99.875% * 98.3835% (1.00 6.36 116.23) = 100.000% kept QB ALA 91 - HN ILE 56 9.24 +/- 1.04 0.082% * 0.2248% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 11.16 +/- 0.55 0.023% * 0.0613% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 18.68 +/- 0.49 0.001% * 0.2929% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 18.53 +/- 0.71 0.001% * 0.2003% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.13 +/- 0.92 0.001% * 0.2248% (0.73 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 18.83 +/- 0.70 0.001% * 0.1162% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 13.06 +/- 0.89 0.009% * 0.0098% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 28.12 +/- 2.64 0.000% * 0.2929% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 16.63 +/- 1.49 0.002% * 0.0134% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 21.12 +/- 0.49 0.000% * 0.0542% (0.18 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 16.26 +/- 1.49 0.002% * 0.0087% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 23.45 +/- 0.63 0.000% * 0.0689% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 21.04 +/- 2.60 0.001% * 0.0127% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 24.54 +/- 2.21 0.000% * 0.0098% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 20.32 +/- 0.67 0.001% * 0.0027% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 30.73 +/- 4.05 0.000% * 0.0127% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 26.74 +/- 1.16 0.000% * 0.0050% (0.02 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 26.15 +/- 2.21 0.000% * 0.0024% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 28.52 +/- 3.99 0.000% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 5.23, residual support = 56.3: HB3 CYS 53 - HN ARG+ 54 3.88 +/- 0.24 52.215% * 34.3722% (0.94 5.07 29.53) = 61.700% kept HD2 ARG+ 54 - HN ARG+ 54 4.81 +/- 0.20 14.667% * 46.4433% (0.95 6.79 160.87) = 23.418% kept QB PHE 55 - HN ARG+ 54 4.47 +/- 0.22 23.079% * 18.7410% (0.76 3.42 2.54) = 14.870% kept HD3 PRO 93 - HN ARG+ 54 7.00 +/- 0.64 1.785% * 0.1227% (0.85 0.02 0.02) = 0.008% HB2 PHE 59 - HN ASP- 62 5.37 +/- 0.19 7.577% * 0.0135% (0.09 0.02 6.34) = 0.004% HB2 PHE 59 - HN ARG+ 54 9.59 +/- 0.43 0.237% * 0.0720% (0.50 0.02 0.02) = 0.001% HD3 PRO 68 - HN ASP- 62 10.35 +/- 0.38 0.148% * 0.0222% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 10.18 +/- 0.22 0.160% * 0.0205% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 11.98 +/- 0.70 0.066% * 0.0254% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 12.78 +/- 1.35 0.051% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 15.50 +/- 0.49 0.013% * 0.0230% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.25 +/- 0.39 0.001% * 0.1187% (0.82 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.45, residual support = 160.9: O HB2 ARG+ 54 - HN ARG+ 54 3.08 +/- 0.56 99.295% * 91.1520% (0.26 6.45 160.87) = 99.999% kept HB ILE 119 - HN ASP- 62 8.33 +/- 0.34 0.371% * 0.1076% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 13.25 +/- 0.53 0.023% * 0.8137% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 11.95 +/- 0.84 0.045% * 0.1884% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 11.57 +/- 0.74 0.053% * 0.1381% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.35 +/- 0.53 0.014% * 0.3466% (0.32 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 15.65 +/- 0.54 0.008% * 0.5753% (0.54 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.61 +/- 0.61 0.020% * 0.2262% (0.21 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 14.17 +/- 0.67 0.016% * 0.1381% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.83 +/- 0.82 0.003% * 0.7379% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.38 +/- 0.46 0.035% * 0.0529% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.12 +/- 0.40 0.010% * 0.1522% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.93 +/- 0.59 0.026% * 0.0423% (0.04 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 12.22 +/- 0.83 0.040% * 0.0257% (0.02 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 23.35 +/- 0.99 0.001% * 1.0071% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.17 +/- 1.26 0.001% * 0.8814% (0.82 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.54 +/- 0.53 0.001% * 0.7379% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 13.68 +/- 0.48 0.018% * 0.0333% (0.03 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.57 +/- 1.10 0.003% * 0.1649% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.73 +/- 0.85 0.001% * 0.5753% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 18.69 +/- 0.62 0.003% * 0.1780% (0.17 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.54 +/- 0.58 0.004% * 0.1076% (0.10 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 16.27 +/- 0.66 0.007% * 0.0649% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 24.81 +/- 1.28 0.001% * 0.5346% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 22.29 +/- 0.84 0.001% * 0.1230% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 30.18 +/- 0.74 0.000% * 0.6573% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 23.98 +/- 0.66 0.001% * 0.1375% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.24 +/- 0.73 0.000% * 0.1000% (0.09 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.15 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 6.43, residual support = 160.9: HG2 ARG+ 54 - HN ARG+ 54 3.22 +/- 0.34 90.047% * 96.9249% (0.94 6.43 160.87) = 99.987% kept HB ILE 56 - HN ARG+ 54 5.78 +/- 0.64 3.699% * 0.1480% (0.46 0.02 0.02) = 0.006% HB3 PRO 52 - HN ARG+ 54 5.22 +/- 0.28 5.781% * 0.0939% (0.29 0.02 0.02) = 0.006% HB3 GLN 90 - HN ARG+ 54 12.49 +/- 1.20 0.040% * 0.2935% (0.91 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 62 9.83 +/- 0.20 0.127% * 0.0277% (0.09 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 9.67 +/- 1.04 0.170% * 0.0176% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 16.70 +/- 2.34 0.008% * 0.2807% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.58 +/- 0.33 0.008% * 0.2727% (0.85 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 12.52 +/- 0.72 0.034% * 0.0564% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.85 +/- 0.31 0.025% * 0.0549% (0.17 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.85 +/- 0.55 0.017% * 0.0568% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.12 +/- 0.53 0.015% * 0.0510% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 19.60 +/- 0.32 0.002% * 0.3034% (0.94 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 23.96 +/- 0.56 0.001% * 0.2981% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.26 +/- 0.77 0.001% * 0.3014% (0.94 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 15.08 +/- 0.85 0.010% * 0.0176% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 19.98 +/- 1.13 0.002% * 0.0939% (0.29 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 18.51 +/- 0.89 0.003% * 0.0564% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.60 +/- 0.47 0.001% * 0.2935% (0.91 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.10 +/- 0.52 0.002% * 0.0558% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.23 +/- 0.79 0.001% * 0.0602% (0.19 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 22.89 +/- 0.78 0.001% * 0.0549% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 23.20 +/- 1.56 0.001% * 0.0525% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.94 +/- 0.50 0.004% * 0.0113% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 21.31 +/- 2.41 0.002% * 0.0194% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 29.97 +/- 2.31 0.000% * 0.1037% (0.32 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.04 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.79, residual support = 8.31: QB ALA 61 - HN ASP- 62 2.70 +/- 0.08 96.678% * 72.1179% (0.16 2.79 8.31) = 99.917% kept QB ALA 110 - HN ARG+ 54 5.42 +/- 0.38 1.675% * 2.9948% (0.95 0.02 0.02) = 0.072% QG LYS+ 66 - HN ASP- 62 5.83 +/- 0.83 1.444% * 0.3399% (0.11 0.02 0.02) = 0.007% QB ALA 61 - HN ARG+ 54 9.01 +/- 0.48 0.073% * 2.7645% (0.87 0.02 0.02) = 0.003% HB3 LEU 67 - HN ASP- 62 9.48 +/- 0.77 0.062% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.88 +/- 0.39 0.023% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.62 +/- 0.67 0.006% * 1.4577% (0.46 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.47 +/- 0.76 0.002% * 1.8164% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 13.85 +/- 0.97 0.006% * 0.5554% (0.18 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 18.30 +/- 1.17 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 17.55 +/- 0.77 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.88 +/- 0.53 0.009% * 0.2728% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.08 +/- 1.62 0.007% * 0.2948% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 19.85 +/- 0.80 0.001% * 2.9683% (0.94 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 20.40 +/- 0.82 0.001% * 2.3980% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 18.36 +/- 0.78 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 14.27 +/- 0.63 0.005% * 0.2304% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 20.47 +/- 1.02 0.001% * 1.5756% (0.50 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 20.54 +/- 0.54 0.001% * 0.7468% (0.24 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.69 +/- 0.60 0.003% * 0.1397% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 22.23 +/- 2.13 0.000% * 0.5591% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 22.74 +/- 1.50 0.000% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 28.99 +/- 1.11 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 22.95 +/- 1.08 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.388, support = 3.55, residual support = 13.9: HD2 PRO 52 - HN GLY 51 2.41 +/- 0.37 69.576% * 45.7207% (0.34 3.84 15.96) = 67.874% kept O HA2 GLY 51 - HN GLY 51 2.76 +/- 0.11 30.223% * 49.8155% (0.49 2.93 9.68) = 32.124% kept QB SER 48 - HN GLY 51 6.40 +/- 0.41 0.196% * 0.5331% (0.76 0.02 0.02) = 0.002% HB THR 94 - HN GLY 51 12.60 +/- 0.49 0.003% * 0.4513% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 16.31 +/- 2.02 0.001% * 0.6732% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 15.38 +/- 1.72 0.001% * 0.1222% (0.18 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 21.58 +/- 0.55 0.000% * 0.6440% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.56 +/- 0.73 0.000% * 0.1739% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.48 +/- 0.38 0.000% * 0.6599% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.36 +/- 0.66 0.000% * 0.6732% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 25.92 +/- 0.36 0.000% * 0.3949% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 29.98 +/- 0.84 0.000% * 0.1381% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.41, residual support = 7.13: O QB CYS 50 - HN CYS 50 2.85 +/- 0.23 99.426% * 95.9961% (0.69 1.41 7.13) = 99.990% kept HB3 ASP- 78 - HN CYS 50 7.17 +/- 0.84 0.451% * 1.6520% (0.84 0.02 0.02) = 0.008% QE LYS+ 74 - HN CYS 50 9.40 +/- 1.14 0.123% * 1.4362% (0.73 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 50 23.46 +/- 0.57 0.000% * 0.3052% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 28.31 +/- 0.38 0.000% * 0.6105% (0.31 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.34, residual support = 12.9: QB ALA 47 - HN CYS 50 2.12 +/- 0.10 99.997% * 98.0036% (0.57 2.34 12.88) = 100.000% kept QB ALA 64 - HN CYS 50 14.68 +/- 0.52 0.001% * 1.0742% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.40 +/- 0.43 0.001% * 0.6632% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.46 +/- 1.53 0.001% * 0.2591% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.418, support = 3.93, residual support = 14.5: QB SER 48 - HN TRP 49 2.94 +/- 0.25 72.512% * 64.3279% (0.45 3.94 14.51) = 86.450% kept O HA SER 48 - HN TRP 49 3.57 +/- 0.02 23.278% * 31.3336% (0.22 3.86 14.51) = 13.518% kept HD2 PRO 52 - HN TRP 49 5.09 +/- 0.47 3.340% * 0.4712% (0.65 0.02 2.14) = 0.029% HA2 GLY 51 - HN TRP 49 6.26 +/- 0.22 0.818% * 0.1622% (0.22 0.02 0.02) = 0.002% QB SER 85 - HN TRP 49 14.02 +/- 2.08 0.019% * 0.7029% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 13.48 +/- 1.78 0.020% * 0.2994% (0.41 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.60 +/- 0.57 0.012% * 0.2485% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 22.68 +/- 0.62 0.000% * 0.7219% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 25.71 +/- 0.63 0.000% * 0.7029% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 26.78 +/- 0.39 0.000% * 0.5003% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 28.84 +/- 0.73 0.000% * 0.3266% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 27.89 +/- 0.32 0.000% * 0.2025% (0.28 0.02 0.02) = 0.000% Distance limit 3.78 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 = 77.5: O HB3 TRP 49 - HN TRP 49 3.49 +/- 0.10 99.991% * 99.4838% (0.80 4.02 77.53) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.44 +/- 0.59 0.009% * 0.5162% (0.84 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.411, support = 2.61, residual support = 9.77: O QB SER 48 - HN SER 48 2.35 +/- 0.26 71.251% * 62.5678% (0.45 2.61 9.77) = 83.420% kept O HA SER 48 - HN SER 48 2.75 +/- 0.03 28.513% * 31.0702% (0.22 2.61 9.77) = 16.577% kept HD2 PRO 52 - HN SER 48 6.49 +/- 0.53 0.190% * 0.6910% (0.65 0.02 0.02) = 0.002% HA2 GLY 51 - HN SER 48 8.59 +/- 0.18 0.031% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 12.54 +/- 1.36 0.005% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.23 +/- 0.68 0.006% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 12.41 +/- 1.17 0.005% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.54 +/- 0.62 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.06 +/- 0.66 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 26.85 +/- 0.50 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.76 +/- 0.73 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 27.59 +/- 0.41 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.08, residual support = 6.13: QB ALA 47 - HN SER 48 2.60 +/- 0.07 99.994% * 99.1206% (0.90 4.08 6.13) = 100.000% kept QG1 VAL 42 - HN SER 48 14.86 +/- 0.43 0.003% * 0.4335% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 15.77 +/- 0.53 0.002% * 0.2032% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.09 +/- 1.42 0.001% * 0.2427% (0.45 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.832, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.37 +/- 0.60 94.329% * 52.2208% (0.84 0.02 0.02) = 94.786% kept HB2 TRP 87 - HN ALA 47 16.89 +/- 0.67 5.671% * 47.7792% (0.76 0.02 0.02) = 5.214% kept Distance limit 4.10 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 2.93, residual support = 12.8: QB CYS 50 - HN ALA 47 3.08 +/- 0.65 94.494% * 85.4118% (0.97 2.96 12.88) = 99.203% kept QE LYS+ 74 - HN ALA 47 6.91 +/- 1.37 4.693% * 13.7763% (0.98 0.47 0.02) = 0.795% HB3 ASP- 78 - HN ALA 47 7.32 +/- 0.68 0.797% * 0.2914% (0.49 0.02 0.02) = 0.003% HB2 PHE 72 - HN ALA 47 14.55 +/- 0.94 0.015% * 0.1333% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 25.43 +/- 0.38 0.000% * 0.3872% (0.65 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.05 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.21, residual support = 12.7: QG2 THR 46 - HN ALA 47 3.46 +/- 0.30 99.708% * 97.5712% (0.97 3.21 12.69) = 99.998% kept QG2 VAL 18 - HN ALA 47 10.21 +/- 0.75 0.185% * 0.5655% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 11.92 +/- 0.89 0.082% * 0.4332% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 15.09 +/- 0.51 0.016% * 0.5965% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.87 +/- 0.23 0.006% * 0.3069% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.50 +/- 0.43 0.003% * 0.5267% (0.84 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 8.78: O QB ALA 47 - HN ALA 47 2.27 +/- 0.07 99.989% * 98.0236% (0.57 2.36 8.78) = 100.000% kept QB ALA 64 - HN ALA 47 12.52 +/- 0.55 0.004% * 1.0634% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN ALA 47 11.76 +/- 0.44 0.005% * 0.6566% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.31 +/- 1.31 0.002% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 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 2.92 +/- 0.24 99.937% * 96.2187% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 10.44 +/- 0.54 0.056% * 0.8102% (0.34 0.02 0.02) = 0.000% HA LYS+ 112 - HN THR 46 15.18 +/- 0.45 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 19.51 +/- 0.62 0.001% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 12.0: QG2 THR 77 - HN THR 46 3.22 +/- 0.22 95.639% * 95.6483% (0.61 3.60 11.96) = 99.990% kept HB3 ASP- 44 - HN THR 46 5.69 +/- 0.50 3.928% * 0.1952% (0.22 0.02 0.02) = 0.008% HB3 LEU 80 - HN THR 46 8.88 +/- 1.51 0.380% * 0.3604% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 14.73 +/- 0.44 0.011% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 12.90 +/- 0.62 0.026% * 0.2706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 15.84 +/- 0.52 0.008% * 0.5672% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.39 +/- 0.86 0.006% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 22.19 +/- 0.52 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 24.63 +/- 2.08 0.001% * 0.8461% (0.97 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 9.94 +/- 1.19 77.420% * 32.0586% (0.99 0.02 0.02) = 82.659% kept QD1 ILE 119 - HN THR 46 13.23 +/- 0.40 15.820% * 25.8997% (0.80 0.02 0.02) = 13.646% kept HB2 LEU 104 - HN THR 46 18.67 +/- 0.27 1.970% * 32.0586% (0.99 0.02 0.02) = 2.103% kept HG3 LYS+ 112 - HN THR 46 16.31 +/- 1.31 4.790% * 9.9831% (0.31 0.02 0.02) = 1.593% kept Distance limit 4.52 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.39, residual support = 34.5: QG2 THR 46 - HN THR 46 2.16 +/- 0.25 99.815% * 97.4006% (0.97 3.39 34.52) = 99.999% kept QG2 VAL 18 - HN THR 46 8.22 +/- 0.85 0.050% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 8.49 +/- 0.88 0.044% * 0.5638% (0.95 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 8.86 +/- 1.39 0.084% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 11.89 +/- 0.41 0.005% * 0.4094% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.55 +/- 0.23 0.001% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.77 +/- 0.94 0.001% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 18.03 +/- 0.45 0.000% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.10 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 = 1.84: QG1 VAL 75 - HN THR 46 3.92 +/- 0.62 99.774% * 99.0129% (0.92 1.66 1.84) = 99.998% kept QD1 LEU 115 - HN THR 46 11.61 +/- 0.86 0.226% * 0.9871% (0.76 0.02 0.02) = 0.002% Distance limit 4.37 A violated in 0 structures by 0.07 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 4.33 +/- 0.17 98.714% * 94.1909% (0.65 3.30 27.21) = 99.994% kept QB SER 48 - HN PHE 45 11.54 +/- 0.35 0.291% * 0.6747% (0.76 0.02 0.02) = 0.002% HD2 PRO 52 - HN PHE 45 10.22 +/- 0.49 0.614% * 0.3012% (0.34 0.02 0.02) = 0.002% HA2 GLY 51 - HN PHE 45 13.24 +/- 0.43 0.127% * 0.4297% (0.49 0.02 0.02) = 0.001% HA LYS+ 65 - HN PHE 45 15.62 +/- 0.54 0.048% * 0.8150% (0.92 0.02 0.02) = 0.000% QB SER 85 - HN PHE 45 16.66 +/- 1.05 0.033% * 0.8520% (0.97 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 17.94 +/- 0.65 0.021% * 0.8520% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.89 +/- 0.36 0.021% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.52 +/- 0.59 0.074% * 0.2201% (0.25 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 17.80 +/- 0.25 0.021% * 0.4998% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 17.76 +/- 0.61 0.022% * 0.1546% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 18.97 +/- 0.74 0.015% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.01 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.67, residual support = 77.2: O HB2 PHE 45 - HN PHE 45 2.40 +/- 0.07 99.963% * 99.2215% (0.99 3.67 77.19) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.37 +/- 0.95 0.033% * 0.2443% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.09 +/- 0.28 0.004% * 0.5342% (0.98 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.0, residual support = 77.2: O HB3 PHE 45 - HN PHE 45 3.60 +/- 0.05 99.017% * 98.0705% (0.87 4.00 77.19) = 99.997% kept HB VAL 107 - HN PHE 45 8.04 +/- 0.39 0.836% * 0.2533% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 11.69 +/- 0.64 0.091% * 0.4901% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 13.23 +/- 0.45 0.041% * 0.2121% (0.38 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 17.29 +/- 1.85 0.010% * 0.4524% (0.80 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 18.59 +/- 0.54 0.005% * 0.5216% (0.92 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.474, support = 3.46, residual support = 13.1: HB3 ASP- 44 - HN PHE 45 3.50 +/- 0.35 78.986% * 64.8335% (0.49 3.53 13.43) = 92.969% kept QG2 THR 77 - HN PHE 45 4.78 +/- 0.25 12.824% * 30.1115% (0.31 2.58 9.33) = 7.011% kept HB3 PRO 93 - HN PHE 45 5.55 +/- 0.64 7.662% * 0.1165% (0.15 0.02 0.02) = 0.016% HB3 LEU 80 - HN PHE 45 10.78 +/- 2.33 0.163% * 0.5484% (0.73 0.02 0.02) = 0.002% HB2 LEU 63 - HN PHE 45 9.96 +/- 0.54 0.178% * 0.4581% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 12.83 +/- 0.47 0.037% * 0.6972% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 45 11.54 +/- 0.69 0.073% * 0.1323% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 15.06 +/- 0.72 0.014% * 0.6551% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 12.71 +/- 1.52 0.044% * 0.1883% (0.25 0.02 0.02) = 0.000% QB ALA 88 - HN PHE 45 15.92 +/- 0.49 0.010% * 0.5188% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.59 +/- 0.51 0.004% * 0.7536% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.26 +/- 1.74 0.002% * 0.7289% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 18.57 +/- 0.82 0.004% * 0.2576% (0.34 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.89, support = 0.02, residual support = 0.02: QG2 VAL 83 - HN PHE 45 10.27 +/- 1.74 38.546% * 37.4664% (0.98 0.02 0.02) = 42.771% kept QD2 LEU 31 - HN PHE 45 10.08 +/- 0.55 38.955% * 31.9268% (0.84 0.02 0.02) = 36.834% kept QD1 ILE 89 - HN PHE 45 11.07 +/- 1.20 22.500% * 30.6068% (0.80 0.02 0.02) = 20.395% kept Distance limit 4.23 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.43 +/- 0.19 99.889% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.19 +/- 0.46 0.054% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.68 +/- 0.85 0.029% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 16.64 +/- 0.77 0.008% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 18.38 +/- 0.56 0.004% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.52 +/- 0.51 0.012% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.87 +/- 1.10 0.004% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 8.2: HN CYS 50 - HN CYS 53 4.93 +/- 0.16 99.936% * 77.1198% (0.87 1.00 0.75 8.20) = 99.981% kept T HN VAL 83 - HN CYS 53 17.02 +/- 0.87 0.064% * 22.8802% (0.97 10.00 0.02 0.02) = 0.019% Distance limit 4.64 A violated in 1 structures by 0.29 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.16, residual support = 51.1: O HA PRO 52 - HN CYS 53 3.46 +/- 0.02 99.869% * 99.5429% (0.61 7.16 51.13) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.58 +/- 0.61 0.131% * 0.4571% (1.00 0.02 0.02) = 0.001% Distance limit 4.46 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 = 4.88, residual support = 43.7: O HA CYS 53 - HN CYS 53 2.78 +/- 0.05 99.995% * 98.7954% (0.90 4.88 43.73) = 100.000% kept HA GLU- 114 - HN CYS 53 15.95 +/- 0.58 0.003% * 0.1858% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.21 +/- 0.54 0.001% * 0.2923% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 23.10 +/- 0.61 0.000% * 0.3454% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 22.82 +/- 0.92 0.000% * 0.1858% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 26.45 +/- 1.49 0.000% * 0.1256% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 25.65 +/- 0.77 0.000% * 0.0697% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 7.16, residual support = 50.6: HD2 PRO 52 - HN CYS 53 2.27 +/- 0.02 98.377% * 57.7029% (0.34 7.20 51.13) = 98.924% kept HA2 GLY 51 - HN CYS 53 4.55 +/- 0.19 1.571% * 39.2889% (0.49 3.43 0.02) = 1.076% kept QB SER 48 - HN CYS 53 8.59 +/- 0.31 0.035% * 0.3593% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.06 +/- 0.58 0.014% * 0.3041% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.17 +/- 1.37 0.001% * 0.4537% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.04 +/- 0.45 0.000% * 0.4340% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 16.31 +/- 0.69 0.001% * 0.1172% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 20.86 +/- 0.48 0.000% * 0.4447% (0.95 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 16.47 +/- 1.16 0.001% * 0.0823% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 23.02 +/- 0.80 0.000% * 0.4537% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.20 +/- 0.42 0.000% * 0.2662% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 27.74 +/- 0.81 0.000% * 0.0930% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.931, support = 5.14, residual support = 44.6: O HB2 CYS 53 - HN CYS 53 2.71 +/- 0.37 83.739% * 58.4238% (0.98 5.01 43.73) = 88.123% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.01 16.078% * 41.0084% (0.57 6.09 51.13) = 11.876% kept HD2 PRO 58 - HN CYS 53 7.73 +/- 0.30 0.181% * 0.1539% (0.65 0.02 0.02) = 0.001% HA VAL 83 - HN CYS 53 17.79 +/- 0.81 0.001% * 0.1347% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.12 +/- 0.80 0.000% * 0.1539% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 27.65 +/- 0.67 0.000% * 0.1252% (0.53 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.67, residual support = 43.1: O HB3 CYS 53 - HN CYS 53 2.57 +/- 0.55 91.551% * 80.7635% (0.97 5.74 43.73) = 98.505% kept HD3 PRO 93 - HN CYS 53 4.66 +/- 0.66 6.140% * 18.1742% (1.00 1.25 0.02) = 1.487% kept QB PHE 55 - HN CYS 53 5.50 +/- 0.45 1.988% * 0.2814% (0.97 0.02 0.02) = 0.007% HD2 ARG+ 54 - HN CYS 53 7.25 +/- 0.27 0.275% * 0.2692% (0.92 0.02 29.53) = 0.001% HB2 PHE 59 - HN CYS 53 10.04 +/- 0.56 0.046% * 0.2228% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.96 +/- 0.50 0.000% * 0.2890% (0.99 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 8.2: QB CYS 50 - HN CYS 53 4.04 +/- 0.42 98.396% * 98.0456% (0.69 2.96 8.20) = 99.988% kept QE LYS+ 74 - HN CYS 53 9.10 +/- 1.22 1.277% * 0.7011% (0.73 0.02 0.02) = 0.009% HB3 ASP- 78 - HN CYS 53 10.91 +/- 0.66 0.318% * 0.8064% (0.84 0.02 0.02) = 0.003% HB3 HIS 122 - HN CYS 53 20.09 +/- 0.62 0.008% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 26.59 +/- 0.56 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.03 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.19, residual support = 51.1: HG2 PRO 52 - HN CYS 53 3.83 +/- 0.56 96.399% * 94.9761% (0.25 7.20 51.13) = 99.972% kept HG2 MET 92 - HN CYS 53 8.07 +/- 1.14 2.907% * 0.8090% (0.76 0.02 0.02) = 0.026% QG GLU- 114 - HN CYS 53 12.13 +/- 1.08 0.139% * 0.7271% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.01 +/- 0.68 0.241% * 0.2639% (0.25 0.02 0.02) = 0.001% HB2 GLU- 79 - HN CYS 53 13.70 +/- 0.49 0.059% * 0.6420% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 11.04 +/- 0.93 0.219% * 0.1433% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 15.52 +/- 0.56 0.029% * 0.1854% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.65 +/- 0.90 0.003% * 0.3611% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 23.50 +/- 1.94 0.003% * 0.2357% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 31.09 +/- 2.33 0.001% * 0.8476% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 32.06 +/- 0.84 0.000% * 0.8090% (0.76 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 7.19, residual support = 51.1: HG3 PRO 52 - HN CYS 53 3.36 +/- 0.55 74.377% * 98.8848% (0.98 7.20 51.13) = 99.965% kept HB2 PRO 93 - HN CYS 53 4.33 +/- 0.41 19.454% * 0.1153% (0.41 0.02 0.02) = 0.030% HB2 ARG+ 54 - HN CYS 53 5.54 +/- 0.66 6.001% * 0.0491% (0.18 0.02 29.53) = 0.004% HG2 PRO 58 - HN CYS 53 9.83 +/- 0.25 0.139% * 0.2748% (0.98 0.02 0.02) = 0.001% HB VAL 108 - HN CYS 53 12.64 +/- 0.51 0.028% * 0.0379% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 26.05 +/- 2.57 0.000% * 0.2797% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.20 +/- 0.65 0.000% * 0.0780% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 34.95 +/- 2.46 0.000% * 0.2804% (1.00 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.672, support = 6.96, residual support = 49.0: O HB3 PRO 52 - HN CYS 53 3.78 +/- 0.43 78.058% * 56.0414% (0.65 7.30 51.13) = 89.945% kept HG2 ARG+ 54 - HN CYS 53 5.41 +/- 0.41 11.538% * 42.3371% (0.90 3.98 29.53) = 10.044% kept HB ILE 56 - HN CYS 53 5.57 +/- 0.72 10.087% * 0.0470% (0.20 0.02 0.02) = 0.010% HB3 GLN 90 - HN CYS 53 10.33 +/- 1.13 0.239% * 0.1631% (0.69 0.02 0.02) = 0.001% QB LYS+ 81 - HN CYS 53 14.86 +/- 2.12 0.031% * 0.1440% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 14.35 +/- 0.32 0.029% * 0.1344% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 19.00 +/- 0.41 0.005% * 0.2059% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 20.76 +/- 1.13 0.003% * 0.1536% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.63 +/- 0.56 0.002% * 0.2192% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 23.60 +/- 0.72 0.001% * 0.1814% (0.76 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.07 +/- 0.62 0.003% * 0.0891% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.28 +/- 0.48 0.001% * 0.2246% (0.95 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.50 +/- 0.63 0.003% * 0.0592% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.78, residual support = 44.1: T HN GLN 32 - HN LEU 31 2.78 +/- 0.14 96.058% * 99.2679% (0.78 10.00 5.78 44.10) = 99.999% kept HN ALA 34 - HN LEU 31 4.82 +/- 0.20 3.880% * 0.0183% (0.14 1.00 0.02 6.03) = 0.001% HN THR 94 - HN PHE 55 9.85 +/- 0.93 0.059% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 16.66 +/- 0.59 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.35 +/- 0.67 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 22.91 +/- 2.68 0.000% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.20 +/- 1.42 0.001% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.20 +/- 0.59 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 6.87, residual support = 44.8: T HN GLN 30 - HN LEU 31 2.41 +/- 0.07 95.482% * 79.3663% (0.53 10.00 6.91 45.38) = 98.823% kept HN GLU- 29 - HN LEU 31 4.01 +/- 0.11 4.515% * 19.9866% (0.91 1.00 2.91 0.10) = 1.177% kept HN VAL 18 - HN LEU 31 14.71 +/- 0.58 0.002% * 0.0390% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 24.67 +/- 0.71 0.000% * 0.3872% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 16.99 +/- 0.66 0.001% * 0.0190% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN LEU 31 23.21 +/- 2.81 0.000% * 0.0907% (0.60 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 21.98 +/- 1.09 0.000% * 0.0442% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 25.76 +/- 0.80 0.000% * 0.0670% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.97, residual support = 19.1: O HA PHE 55 - HN PHE 55 2.89 +/- 0.02 92.605% * 94.1862% (0.48 2.97 19.10) = 99.978% kept HA TRP 27 - HN LEU 31 4.56 +/- 0.31 6.536% * 0.1766% (0.13 0.02 18.57) = 0.013% HA ALA 110 - HN PHE 55 6.46 +/- 0.48 0.816% * 0.9392% (0.71 0.02 0.36) = 0.009% HA ALA 91 - HN PHE 55 11.94 +/- 1.22 0.024% * 0.4305% (0.33 0.02 0.02) = 0.000% HA VAL 107 - HN PHE 55 12.85 +/- 0.39 0.012% * 0.5929% (0.45 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.43 +/- 1.35 0.005% * 0.8385% (0.64 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 19.81 +/- 0.58 0.001% * 0.4491% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 21.93 +/- 0.59 0.000% * 0.7114% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.43 +/- 1.13 0.001% * 0.3261% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 24.02 +/- 1.43 0.000% * 0.6352% (0.48 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 21.75 +/- 0.77 0.001% * 0.2331% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 25.69 +/- 0.47 0.000% * 0.4811% (0.37 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 2.95, residual support = 19.1: O QB PHE 55 - HN PHE 55 2.08 +/- 0.14 99.112% * 94.2830% (0.79 2.95 19.10) = 99.995% kept HD2 ARG+ 54 - HN PHE 55 5.26 +/- 0.35 0.500% * 0.5587% (0.69 0.02 2.54) = 0.003% HB3 CYS 53 - HN PHE 55 5.52 +/- 0.27 0.299% * 0.5945% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.63 +/- 0.87 0.052% * 0.6426% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 7.95 +/- 0.36 0.037% * 0.5380% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.89 +/- 0.85 0.000% * 0.4879% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.25 +/- 0.33 0.000% * 0.6440% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 20.02 +/- 0.57 0.000% * 0.4075% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 20.82 +/- 0.73 0.000% * 0.4503% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.01 +/- 0.64 0.000% * 0.4868% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 22.91 +/- 0.70 0.000% * 0.4835% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 27.50 +/- 1.20 0.000% * 0.4232% (0.52 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.46, support = 3.63, residual support = 16.7: HA ASN 28 - HN LEU 31 3.12 +/- 0.21 67.740% * 66.1630% (0.50 3.70 19.50) = 83.474% kept O HA ARG+ 54 - HN PHE 55 3.57 +/- 0.05 30.994% * 28.6139% (0.25 3.28 2.54) = 16.518% kept HA THR 26 - HN LEU 31 6.64 +/- 0.30 0.735% * 0.2772% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.37 +/- 0.31 0.418% * 0.4135% (0.58 0.02 6.03) = 0.003% HA1 GLY 101 - HN LEU 31 11.03 +/- 2.00 0.065% * 0.4275% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 11.09 +/- 0.54 0.036% * 0.4907% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 13.93 +/- 0.32 0.009% * 0.5351% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.21 +/- 0.61 0.001% * 0.3717% (0.52 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 24.74 +/- 0.91 0.000% * 0.4725% (0.66 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 24.68 +/- 0.81 0.000% * 0.4053% (0.57 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.21 +/- 0.64 0.000% * 0.5459% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 27.04 +/- 1.27 0.000% * 0.5644% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 25.66 +/- 0.75 0.000% * 0.3659% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 23.19 +/- 1.24 0.000% * 0.1259% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 24.11 +/- 0.88 0.000% * 0.1322% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 25.89 +/- 1.68 0.000% * 0.0954% (0.13 0.02 0.02) = 0.000% Distance limit 3.73 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 = 7.11, residual support = 229.5: O HA LEU 31 - HN LEU 31 2.75 +/- 0.04 100.000% * 99.8629% (0.60 7.11 229.53) = 100.000% kept HA LEU 31 - HN PHE 55 24.49 +/- 0.67 0.000% * 0.1371% (0.29 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.461, support = 5.13, residual support = 28.4: HB2 GLN 30 - HN LEU 31 3.85 +/- 0.22 29.812% * 34.7841% (0.48 6.17 45.38) = 46.204% kept HB2 ARG+ 54 - HN PHE 55 3.40 +/- 0.27 60.052% * 14.7811% (0.39 3.27 2.54) = 39.550% kept HG3 GLN 30 - HN LEU 31 5.05 +/- 0.41 6.611% * 48.3419% (0.60 6.92 45.38) = 14.239% kept HB2 PRO 93 - HN PHE 55 6.32 +/- 1.04 3.266% * 0.0414% (0.18 0.02 0.02) = 0.006% HB2 LYS+ 111 - HN PHE 55 11.17 +/- 0.48 0.050% * 0.1053% (0.45 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 31 9.93 +/- 0.55 0.107% * 0.0435% (0.19 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 13.39 +/- 0.58 0.017% * 0.1489% (0.64 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.53 +/- 1.57 0.034% * 0.0686% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 13.58 +/- 1.14 0.016% * 0.1222% (0.52 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.61 +/- 0.73 0.016% * 0.1053% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.36 +/- 0.74 0.008% * 0.0686% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.54 +/- 0.71 0.002% * 0.1222% (0.52 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 18.71 +/- 0.65 0.002% * 0.0798% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 19.31 +/- 0.85 0.002% * 0.0905% (0.39 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 22.69 +/- 0.84 0.001% * 0.1614% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 23.95 +/- 1.18 0.001% * 0.1844% (0.79 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 23.25 +/- 0.75 0.001% * 0.1489% (0.64 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 23.10 +/- 0.72 0.001% * 0.1128% (0.48 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.55 +/- 0.60 0.001% * 0.0905% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.88 +/- 0.69 0.002% * 0.0314% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.24 +/- 0.75 0.000% * 0.0798% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 29.44 +/- 0.71 0.000% * 0.1614% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 26.52 +/- 0.87 0.000% * 0.0686% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 26.24 +/- 1.40 0.000% * 0.0574% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.11, residual support = 229.5: O HB2 LEU 31 - HN LEU 31 2.28 +/- 0.17 99.753% * 95.9889% (0.78 7.11 229.53) = 100.000% kept HB3 PRO 93 - HN PHE 55 6.84 +/- 0.74 0.198% * 0.1146% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.63 +/- 1.20 0.016% * 0.2805% (0.81 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.26 +/- 0.76 0.009% * 0.1574% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 13.76 +/- 0.71 0.002% * 0.3227% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.78 +/- 0.58 0.006% * 0.1206% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.29 +/- 0.72 0.005% * 0.1214% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 12.94 +/- 0.48 0.003% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 15.83 +/- 3.19 0.001% * 0.3059% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 14.54 +/- 0.65 0.002% * 0.1574% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 16.84 +/- 0.78 0.001% * 0.3205% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.14 +/- 1.18 0.002% * 0.1206% (0.35 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 18.28 +/- 1.66 0.000% * 0.2471% (0.71 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 18.46 +/- 1.10 0.000% * 0.1492% (0.43 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 19.77 +/- 0.66 0.000% * 0.2348% (0.68 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 19.17 +/- 0.87 0.000% * 0.1492% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 22.08 +/- 1.29 0.000% * 0.3059% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 17.17 +/- 0.73 0.001% * 0.0640% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.64 +/- 1.49 0.000% * 0.1368% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 24.96 +/- 0.83 0.000% * 0.2471% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.47 +/- 0.44 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 25.56 +/- 0.82 0.000% * 0.1318% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 25.85 +/- 0.74 0.000% * 0.0768% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 30.88 +/- 2.21 0.000% * 0.0592% (0.17 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.11, residual support = 229.5: O HB3 LEU 31 - HN LEU 31 3.48 +/- 0.07 98.251% * 98.4014% (0.83 7.11 229.53) = 99.999% kept HD3 LYS+ 112 - HN PHE 55 8.56 +/- 1.09 0.661% * 0.0465% (0.14 0.02 2.99) = 0.000% QB ALA 20 - HN LEU 31 11.12 +/- 0.53 0.094% * 0.2769% (0.83 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.28 +/- 0.31 0.558% * 0.0465% (0.14 0.02 0.02) = 0.000% QG1 VAL 24 - HN LEU 31 8.95 +/- 0.42 0.352% * 0.0687% (0.21 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 12.56 +/- 0.64 0.047% * 0.1390% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 15.04 +/- 0.91 0.016% * 0.1351% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.01 +/- 0.52 0.007% * 0.0953% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 21.17 +/- 0.95 0.002% * 0.2850% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 21.24 +/- 1.16 0.002% * 0.1624% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.01 +/- 0.90 0.003% * 0.0792% (0.24 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 18.80 +/- 1.63 0.005% * 0.0335% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 25.67 +/- 0.78 0.001% * 0.1351% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 27.26 +/- 1.23 0.000% * 0.0953% (0.29 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.91, residual support = 212.4: HG LEU 31 - HN LEU 31 3.27 +/- 0.45 80.319% * 57.7078% (0.64 7.26 229.53) = 92.343% kept QD2 LEU 73 - HN LEU 31 5.34 +/- 1.13 10.476% * 24.5684% (0.78 2.54 1.41) = 5.128% kept QD1 ILE 56 - HN PHE 55 5.10 +/- 0.47 7.451% * 17.0261% (0.45 3.04 15.41) = 2.527% kept QG1 VAL 41 - HN LEU 31 6.40 +/- 0.62 1.736% * 0.0405% (0.16 0.02 0.02) = 0.001% QD2 LEU 73 - HN PHE 55 15.88 +/- 1.39 0.008% * 0.0943% (0.38 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 18.07 +/- 0.45 0.003% * 0.2293% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 20.24 +/- 0.93 0.002% * 0.1589% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 19.58 +/- 0.37 0.002% * 0.0775% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 23.49 +/- 0.97 0.001% * 0.0775% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 19.85 +/- 0.44 0.002% * 0.0198% (0.08 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.16 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.86, residual support = 229.5: QD2 LEU 31 - HN LEU 31 2.15 +/- 0.34 99.827% * 97.7387% (0.18 6.86 229.53) = 99.997% kept QG2 VAL 43 - HN LEU 31 7.21 +/- 0.86 0.170% * 1.4265% (0.92 0.02 0.02) = 0.002% QG2 VAL 43 - HN PHE 55 13.87 +/- 0.75 0.002% * 0.6959% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 18.81 +/- 0.55 0.000% * 0.1389% (0.09 0.02 0.02) = 0.000% Distance limit 3.83 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 = 1.25, residual support = 1.4: QD1 LEU 73 - HN LEU 31 3.98 +/- 0.80 94.478% * 86.0346% (0.60 1.25 1.41) = 99.929% kept QD2 LEU 115 - HN PHE 55 7.66 +/- 0.59 4.361% * 0.9826% (0.43 0.02 0.02) = 0.053% QD2 LEU 80 - HN LEU 31 11.91 +/- 3.29 0.307% * 2.0550% (0.90 0.02 0.02) = 0.008% QD1 LEU 63 - HN PHE 55 10.55 +/- 0.47 0.499% * 0.6720% (0.29 0.02 0.02) = 0.004% QD1 LEU 104 - HN LEU 31 14.04 +/- 0.48 0.084% * 2.1105% (0.92 0.02 0.02) = 0.002% QD1 LEU 63 - HN LEU 31 13.70 +/- 0.60 0.080% * 1.3775% (0.60 0.02 0.02) = 0.001% QG1 VAL 83 - HN LEU 31 14.68 +/- 3.11 0.080% * 1.3775% (0.60 0.02 0.02) = 0.001% QD2 LEU 80 - HN PHE 55 16.88 +/- 0.99 0.029% * 1.0025% (0.44 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 18.84 +/- 0.58 0.013% * 2.0143% (0.88 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 16.68 +/- 0.82 0.038% * 0.6720% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 17.56 +/- 1.05 0.019% * 0.6720% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.42 +/- 0.33 0.012% * 1.0296% (0.45 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 3 structures by 0.15 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.668, support = 7.53, residual support = 44.9: HB3 GLN 30 - HN LEU 31 2.98 +/- 0.18 88.854% * 87.3095% (0.68 7.59 45.38) = 98.523% kept HB ILE 56 - HN PHE 55 4.30 +/- 0.29 10.743% * 10.8243% (0.17 3.73 15.41) = 1.477% kept HB3 PRO 58 - HN PHE 55 7.82 +/- 0.35 0.298% * 0.1515% (0.44 0.02 0.02) = 0.001% HB2 MET 92 - HN PHE 55 12.00 +/- 1.14 0.027% * 0.1340% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 12.68 +/- 1.27 0.022% * 0.1667% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 13.96 +/- 2.47 0.016% * 0.1189% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 11.71 +/- 0.88 0.027% * 0.0489% (0.14 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 21.64 +/- 4.65 0.006% * 0.1793% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 20.44 +/- 1.34 0.001% * 0.2748% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 24.42 +/- 0.54 0.000% * 0.3105% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.18 +/- 0.72 0.004% * 0.0238% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 21.65 +/- 0.64 0.001% * 0.1189% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 22.86 +/- 0.71 0.000% * 0.1122% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 26.72 +/- 1.88 0.000% * 0.0580% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 29.43 +/- 2.15 0.000% * 0.0813% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 34.91 +/- 2.48 0.000% * 0.0875% (0.26 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 5.99, residual support = 40.5: HG2 GLN 30 - HN LEU 31 4.70 +/- 0.35 56.710% * 76.3041% (0.49 7.04 45.38) = 81.079% kept HB3 ASN 28 - HN LEU 31 4.93 +/- 0.21 43.241% * 23.3535% (0.71 1.48 19.50) = 18.921% kept QE LYS+ 121 - HN LEU 31 19.20 +/- 2.68 0.019% * 0.0558% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 17.14 +/- 0.92 0.025% * 0.0272% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 23.92 +/- 0.64 0.003% * 0.1058% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 27.02 +/- 0.99 0.002% * 0.1537% (0.35 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.09 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.3, residual support = 45.4: O HA GLN 30 - HN LEU 31 3.55 +/- 0.04 88.609% * 96.6188% (0.64 6.30 45.38) = 99.988% kept HB2 CYS 53 - HN PHE 55 5.23 +/- 0.24 9.049% * 0.0605% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.80 +/- 0.16 1.820% * 0.1664% (0.35 0.02 0.02) = 0.004% HB THR 39 - HN LEU 31 10.22 +/- 1.52 0.229% * 0.3240% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 9.81 +/- 0.63 0.219% * 0.2526% (0.53 0.02 0.02) = 0.001% QB SER 13 - HN LEU 31 15.97 +/- 2.35 0.018% * 0.3410% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 31 19.32 +/- 3.95 0.005% * 0.4374% (0.91 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 13.33 +/- 0.38 0.032% * 0.0485% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 16.46 +/- 1.12 0.010% * 0.1232% (0.26 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 23.18 +/- 1.02 0.001% * 0.2134% (0.44 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.29 +/- 0.77 0.002% * 0.1241% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 20.55 +/- 0.67 0.002% * 0.0993% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 24.53 +/- 1.39 0.001% * 0.2526% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.66 +/- 0.82 0.001% * 0.3410% (0.71 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 26.28 +/- 1.62 0.001% * 0.1664% (0.35 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.64 +/- 0.73 0.001% * 0.1495% (0.31 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.19 +/- 0.88 0.001% * 0.1581% (0.33 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 28.46 +/- 0.82 0.000% * 0.1232% (0.26 0.02 0.02) = 0.000% Distance limit 3.98 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 = 6.32, residual support = 160.9: O HA ARG+ 54 - HN ARG+ 54 2.69 +/- 0.02 99.902% * 96.9043% (0.61 6.32 160.87) = 100.000% kept HA LEU 115 - HN ASP- 62 9.93 +/- 0.62 0.043% * 0.0885% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 13.13 +/- 0.57 0.008% * 0.4728% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.48 +/- 0.53 0.031% * 0.0574% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.21 +/- 0.42 0.002% * 0.3065% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.34 +/- 0.47 0.004% * 0.0574% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 15.43 +/- 1.60 0.005% * 0.0466% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 17.03 +/- 1.79 0.002% * 0.0830% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 24.09 +/- 0.90 0.000% * 0.4739% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.75 +/- 0.61 0.001% * 0.0839% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 26.30 +/- 0.76 0.000% * 0.4483% (0.89 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 25.32 +/- 1.30 0.000% * 0.2493% (0.50 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.38 +/- 0.43 0.000% * 0.0887% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 27.58 +/- 1.40 0.000% * 0.3794% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 21.59 +/- 1.28 0.000% * 0.0710% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 24.43 +/- 0.78 0.000% * 0.1463% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.77 +/- 0.51 0.000% * 0.0274% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 24.37 +/- 1.07 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.42 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 = 77.5: O HB2 TRP 49 - HN TRP 49 3.21 +/- 0.26 99.898% * 98.0925% (0.98 4.02 77.53) = 99.999% kept HA ALA 84 - HN TRP 49 12.01 +/- 1.91 0.082% * 0.4934% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN TRP 49 14.55 +/- 1.43 0.018% * 0.4465% (0.90 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 22.34 +/- 0.34 0.001% * 0.4709% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 23.80 +/- 0.43 0.001% * 0.4967% (1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.71, residual support = 15.6: QB ALA 47 - HE1 TRP 49 3.52 +/- 0.62 99.976% * 98.6496% (1.00 2.71 15.63) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 16.95 +/- 1.07 0.010% * 0.7045% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 17.94 +/- 2.32 0.008% * 0.5015% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 18.28 +/- 1.17 0.006% * 0.1445% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.98, residual support = 15.6: QB ALA 47 - HN TRP 49 2.54 +/- 0.12 99.995% * 99.0762% (1.00 3.98 15.63) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.74 +/- 0.43 0.002% * 0.4819% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.08 +/- 1.52 0.001% * 0.3430% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.21 +/- 0.54 0.002% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.82, support = 0.0504, residual support = 0.02: HB2 CYS 53 - HN ALA 47 3.44 +/- 0.63 96.222% * 11.1469% (0.90 0.02 0.02) = 84.354% kept HD3 PRO 52 - HN ALA 47 6.41 +/- 0.39 3.560% * 55.2873% (0.41 0.22 0.02) = 15.478% kept HD2 PRO 58 - HN ALA 47 10.03 +/- 0.58 0.195% * 9.9526% (0.80 0.02 0.02) = 0.153% HA VAL 83 - HN ALA 47 15.49 +/- 0.57 0.019% * 9.0255% (0.73 0.02 0.02) = 0.014% HA GLN 30 - HN ALA 47 20.93 +/- 0.77 0.003% * 6.0500% (0.49 0.02 0.02) = 0.001% HA GLU- 100 - HN ALA 47 26.18 +/- 0.58 0.001% * 8.5377% (0.69 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.0: O HB2 ASP- 44 - HN ASP- 44 2.82 +/- 0.36 96.706% * 96.4568% (0.87 3.03 35.00) = 99.980% kept HB3 PHE 72 - HN ASP- 44 5.41 +/- 0.60 3.246% * 0.5617% (0.76 0.02 0.02) = 0.020% QG GLU- 15 - HN ASP- 44 13.20 +/- 1.11 0.014% * 0.6953% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.69 +/- 1.95 0.010% * 0.6139% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 13.07 +/- 0.95 0.013% * 0.2507% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 17.19 +/- 0.59 0.002% * 0.5049% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 14.27 +/- 0.51 0.007% * 0.1287% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 22.52 +/- 2.51 0.001% * 0.6592% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 19.32 +/- 0.78 0.001% * 0.1287% (0.18 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.7, residual support = 7.33: HB2 LEU 73 - HN ASP- 44 4.19 +/- 0.46 97.601% * 95.6177% (0.87 2.70 7.33) = 99.987% kept QG1 ILE 56 - HN ASP- 44 8.64 +/- 0.44 1.529% * 0.4944% (0.61 0.02 0.02) = 0.008% QD LYS+ 106 - HN ASP- 44 11.88 +/- 0.70 0.240% * 0.7989% (0.98 0.02 0.02) = 0.002% HB3 MET 92 - HN ASP- 44 12.64 +/- 0.68 0.165% * 0.5919% (0.73 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.17 +/- 0.74 0.078% * 0.8079% (0.99 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 11.98 +/- 0.63 0.217% * 0.2516% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.44 +/- 0.64 0.069% * 0.3967% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 18.22 +/- 0.55 0.017% * 0.4944% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HN ASP- 44 15.95 +/- 0.98 0.040% * 0.1258% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 18.41 +/- 0.95 0.016% * 0.2780% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.75 +/- 0.67 0.028% * 0.1427% (0.18 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.10 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.591, support = 1.25, residual support = 4.97: HB2 LYS+ 74 - HN ASP- 44 5.19 +/- 0.28 70.516% * 61.9159% (0.65 1.22 4.98) = 84.885% kept HD3 LYS+ 74 - HN ASP- 44 6.31 +/- 0.63 25.310% * 30.4978% (0.28 1.40 4.98) = 15.007% kept QG2 THR 26 - HN ASP- 44 8.75 +/- 0.40 3.144% * 1.4026% (0.90 0.02 0.02) = 0.086% HG2 LYS+ 65 - HN ASP- 44 13.06 +/- 0.95 0.303% * 1.4795% (0.95 0.02 0.02) = 0.009% QD LYS+ 66 - HN ASP- 44 14.71 +/- 1.02 0.153% * 1.4026% (0.90 0.02 0.02) = 0.004% HD2 LYS+ 121 - HN ASP- 44 15.25 +/- 1.62 0.135% * 1.5330% (0.98 0.02 0.02) = 0.004% HG LEU 104 - HN ASP- 44 14.02 +/- 0.61 0.185% * 0.6430% (0.41 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN ASP- 44 15.06 +/- 0.81 0.124% * 0.6430% (0.41 0.02 0.02) = 0.002% HB3 LYS+ 111 - HN ASP- 44 14.83 +/- 0.53 0.130% * 0.4827% (0.31 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 3 structures by 0.35 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.36, residual support = 35.0: O HB3 ASP- 44 - HN ASP- 44 3.34 +/- 0.40 98.967% * 95.3503% (0.99 3.36 35.00) = 99.995% kept HB2 LEU 63 - HN ASP- 44 8.94 +/- 0.68 0.365% * 0.5424% (0.95 0.02 0.02) = 0.002% HG LEU 98 - HN ASP- 44 10.51 +/- 1.44 0.190% * 0.5424% (0.95 0.02 0.02) = 0.001% HB3 PRO 93 - HN ASP- 44 9.73 +/- 0.67 0.205% * 0.4789% (0.84 0.02 0.02) = 0.001% HB3 LEU 80 - HN ASP- 44 11.97 +/- 2.49 0.089% * 0.4973% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 44 11.54 +/- 0.73 0.075% * 0.4163% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HN ASP- 44 13.84 +/- 0.72 0.024% * 0.4973% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 12.70 +/- 0.42 0.041% * 0.1594% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.29 +/- 0.52 0.009% * 0.3709% (0.65 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 18.04 +/- 1.06 0.005% * 0.5683% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.77 +/- 0.59 0.011% * 0.2152% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.32 +/- 1.88 0.005% * 0.1594% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.43 +/- 0.60 0.006% * 0.1135% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 18.02 +/- 1.13 0.005% * 0.0885% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.08 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.17, residual support = 15.3: QG1 VAL 43 - HN ASP- 44 4.03 +/- 0.50 79.888% * 97.7611% (0.90 4.17 15.35) = 99.872% kept QG2 VAL 18 - HN ASP- 44 5.83 +/- 0.87 13.181% * 0.5215% (1.00 0.02 0.02) = 0.088% QG2 THR 46 - HN ASP- 44 6.79 +/- 0.45 4.416% * 0.5180% (0.99 0.02 0.02) = 0.029% QD1 ILE 19 - HN ASP- 44 8.42 +/- 0.40 1.243% * 0.3994% (0.76 0.02 0.02) = 0.006% QG1 VAL 41 - HN ASP- 44 9.28 +/- 0.23 0.630% * 0.3795% (0.73 0.02 0.02) = 0.003% HG LEU 31 - HN ASP- 44 9.61 +/- 0.81 0.565% * 0.1034% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 13.24 +/- 0.50 0.078% * 0.3170% (0.61 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.11 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.71, residual support = 15.3: QG2 VAL 43 - HN ASP- 44 2.92 +/- 0.35 99.191% * 99.0020% (0.65 3.71 15.35) = 99.995% kept QD2 LEU 31 - HN ASP- 44 7.11 +/- 0.54 0.762% * 0.6313% (0.76 0.02 0.02) = 0.005% QG2 VAL 83 - HN ASP- 44 12.14 +/- 1.77 0.035% * 0.2550% (0.31 0.02 0.02) = 0.000% QD1 ILE 89 - HN ASP- 44 13.89 +/- 1.22 0.012% * 0.1118% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.521, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.16 +/- 0.10 93.837% * 36.5033% (0.53 0.02 0.02) = 95.634% kept HA THR 23 - HN VAL 43 13.79 +/- 1.32 4.982% * 21.4145% (0.31 0.02 0.02) = 2.979% kept HA ASP- 78 - HN VAL 43 16.95 +/- 0.31 1.181% * 42.0822% (0.61 0.02 0.02) = 1.388% kept Distance limit 4.45 A violated in 20 structures by 3.62 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 4.34 +/- 0.12 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.02 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 2.35 +/- 0.45 99.876% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.37 +/- 0.31 0.057% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.24 +/- 0.29 0.051% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.38 +/- 0.73 0.006% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.95 +/- 0.91 0.004% * 0.3865% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 15.92 +/- 0.79 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.40 +/- 0.53 0.003% * 0.3323% (0.49 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 60.1: O HB VAL 43 - HN VAL 43 2.76 +/- 0.17 99.960% * 98.9719% (0.87 4.20 60.14) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 11.02 +/- 0.73 0.032% * 0.4148% (0.76 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 18.55 +/- 1.28 0.001% * 0.4346% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.62 +/- 0.52 0.005% * 0.0837% (0.15 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 17.66 +/- 1.26 0.002% * 0.0950% (0.18 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.833, support = 5.31, residual support = 36.6: HB VAL 42 - HN VAL 43 4.27 +/- 0.10 59.795% * 69.0228% (0.84 5.64 38.98) = 91.648% kept HB3 LEU 73 - HN VAL 43 5.55 +/- 0.81 15.774% * 20.7090% (0.90 1.58 9.75) = 7.254% kept HB3 ASP- 44 - HN VAL 43 6.31 +/- 0.30 5.835% * 8.1224% (0.25 2.22 15.35) = 1.052% kept HG LEU 98 - HN VAL 43 6.54 +/- 1.46 10.022% * 0.1426% (0.49 0.02 0.02) = 0.032% QB LEU 98 - HN VAL 43 6.29 +/- 0.43 6.555% * 0.0513% (0.18 0.02 0.02) = 0.007% HG3 LYS+ 106 - HN VAL 43 9.15 +/- 0.31 0.622% * 0.2922% (1.00 0.02 0.02) = 0.004% HB2 LEU 63 - HN VAL 43 8.65 +/- 0.58 0.932% * 0.0513% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 10.91 +/- 0.57 0.230% * 0.1895% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.94 +/- 1.16 0.058% * 0.2704% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.29 +/- 0.63 0.067% * 0.2238% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 14.95 +/- 0.65 0.034% * 0.2446% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 43 15.63 +/- 1.03 0.027% * 0.1776% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 17.37 +/- 0.46 0.013% * 0.2827% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 15.85 +/- 0.95 0.024% * 0.1099% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.23 +/- 2.48 0.014% * 0.1099% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 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 = 5.16, residual support = 60.1: QG1 VAL 43 - HN VAL 43 2.77 +/- 0.47 98.493% * 98.1830% (0.90 5.16 60.14) = 99.995% kept QG1 VAL 41 - HN VAL 43 6.69 +/- 0.30 0.732% * 0.3080% (0.73 0.02 1.96) = 0.002% QG2 VAL 18 - HN VAL 43 8.12 +/- 0.71 0.307% * 0.4232% (1.00 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 43 10.14 +/- 0.45 0.057% * 0.4204% (0.99 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 8.34 +/- 0.86 0.268% * 0.0839% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 9.79 +/- 0.71 0.066% * 0.3242% (0.76 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.76 +/- 0.49 0.077% * 0.2573% (0.61 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 2.05, residual support = 2.5: QG2 VAL 41 - HN VAL 43 4.82 +/- 0.57 37.934% * 79.6461% (0.73 2.17 1.96) = 92.060% kept QD1 LEU 73 - HN VAL 43 5.79 +/- 0.66 13.393% * 17.5103% (0.45 0.77 9.75) = 7.146% kept QD2 LEU 98 - HN VAL 43 5.09 +/- 1.06 36.022% * 0.5324% (0.53 0.02 0.02) = 0.584% QD1 LEU 63 - HN VAL 43 6.03 +/- 0.41 9.629% * 0.4537% (0.45 0.02 0.02) = 0.133% QD2 LEU 63 - HN VAL 43 7.61 +/- 0.62 2.353% * 0.9918% (0.98 0.02 0.02) = 0.071% QD1 LEU 80 - HN VAL 43 13.15 +/- 3.17 0.167% * 0.5324% (0.53 0.02 0.02) = 0.003% QD2 LEU 115 - HN VAL 43 10.56 +/- 0.45 0.296% * 0.1772% (0.18 0.02 0.02) = 0.002% QD2 LEU 80 - HN VAL 43 12.08 +/- 2.65 0.204% * 0.1561% (0.15 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 6 structures by 0.36 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.16, residual support = 39.0: QG1 VAL 42 - HN VAL 43 2.48 +/- 0.18 99.903% * 99.2496% (0.97 5.16 38.98) = 100.000% kept QB ALA 64 - HN VAL 43 8.12 +/- 0.49 0.090% * 0.0789% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 12.91 +/- 0.23 0.005% * 0.3977% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 16.77 +/- 1.15 0.001% * 0.2738% (0.69 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.736, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN VAL 43 6.43 +/- 0.54 97.070% * 27.6841% (0.73 0.02 0.02) = 96.126% kept QG2 VAL 83 - HN VAL 43 13.00 +/- 2.33 2.071% * 38.1246% (1.00 0.02 0.02) = 2.824% kept QD1 ILE 89 - HN VAL 43 14.73 +/- 1.45 0.859% * 34.1913% (0.90 0.02 0.02) = 1.051% kept Distance limit 3.95 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.64, support = 4.07, residual support = 13.7: HB VAL 41 - HN VAL 42 4.06 +/- 0.16 12.966% * 87.8594% (0.97 5.20 20.91) = 56.268% kept HB2 LEU 71 - HN VAL 42 2.85 +/- 0.41 86.783% * 10.2016% (0.22 2.62 4.34) = 43.729% kept HG12 ILE 103 - HN VAL 42 8.96 +/- 0.31 0.109% * 0.3503% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 42 11.65 +/- 0.40 0.022% * 0.2926% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 11.23 +/- 0.52 0.027% * 0.1195% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.85 +/- 0.40 0.035% * 0.0540% (0.15 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.38 +/- 0.29 0.026% * 0.0693% (0.20 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 15.43 +/- 1.33 0.005% * 0.3141% (0.90 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 12.57 +/- 0.31 0.015% * 0.0873% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 13.43 +/- 0.70 0.010% * 0.0780% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 17.03 +/- 0.53 0.002% * 0.1983% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.15 +/- 1.14 0.001% * 0.3141% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 20.94 +/- 0.87 0.001% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.41, residual support = 84.2: O HB VAL 42 - HN VAL 42 2.56 +/- 0.15 97.043% * 97.0026% (0.98 5.41 84.23) = 99.993% kept HB3 LEU 73 - HN VAL 42 5.71 +/- 0.68 1.091% * 0.3459% (0.95 0.02 2.51) = 0.004% QB LEU 98 - HN VAL 42 5.70 +/- 0.56 1.058% * 0.2070% (0.57 0.02 0.68) = 0.002% HG LEU 98 - HN VAL 42 6.59 +/- 1.07 0.717% * 0.0495% (0.14 0.02 0.68) = 0.000% HG3 LYS+ 33 - HN VAL 42 9.43 +/- 0.60 0.040% * 0.3648% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.99 +/- 0.27 0.010% * 0.2794% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.99 +/- 0.33 0.017% * 0.1129% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.40 +/- 0.88 0.005% * 0.3375% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 14.12 +/- 0.62 0.004% * 0.3584% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.24 +/- 2.34 0.004% * 0.3054% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 13.91 +/- 1.93 0.006% * 0.1017% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.87 +/- 0.54 0.003% * 0.0814% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.66 +/- 0.54 0.000% * 0.3172% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 18.07 +/- 2.98 0.001% * 0.0640% (0.18 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 18.53 +/- 0.97 0.001% * 0.0724% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.899, residual support = 1.33: QD1 LEU 40 - HN VAL 42 4.30 +/- 0.51 97.465% * 97.1611% (0.98 0.90 1.33) = 99.954% kept QD2 LEU 67 - HN VAL 42 8.81 +/- 0.88 2.401% * 1.7656% (0.80 0.02 0.02) = 0.045% QG1 VAL 108 - HN VAL 42 13.28 +/- 0.33 0.134% * 1.0733% (0.49 0.02 0.02) = 0.002% Distance limit 4.41 A violated in 0 structures by 0.13 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.832, support = 4.72, residual support = 32.2: QG1 VAL 43 - HN VAL 42 4.18 +/- 0.79 56.874% * 49.9245% (0.90 4.36 38.98) = 62.321% kept QG1 VAL 41 - HN VAL 42 4.44 +/- 0.08 34.894% * 49.1676% (0.73 5.31 20.91) = 37.656% kept QD1 ILE 19 - HN VAL 42 7.51 +/- 1.01 2.036% * 0.1950% (0.76 0.02 0.02) = 0.009% QG2 VAL 18 - HN VAL 42 7.86 +/- 0.61 1.350% * 0.2546% (1.00 0.02 0.02) = 0.008% HG LEU 31 - HN VAL 42 6.87 +/- 1.28 4.343% * 0.0505% (0.20 0.02 0.02) = 0.005% QD2 LEU 104 - HN VAL 42 9.40 +/- 0.52 0.419% * 0.1548% (0.61 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.13 +/- 0.53 0.084% * 0.2529% (0.99 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.04 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.82, residual support = 20.9: QG2 VAL 41 - HN VAL 42 3.04 +/- 0.22 89.889% * 98.4806% (0.73 5.82 20.91) = 99.973% kept QD2 LEU 98 - HN VAL 42 5.18 +/- 0.63 4.740% * 0.2453% (0.53 0.02 0.68) = 0.013% QD1 LEU 73 - HN VAL 42 5.29 +/- 0.47 4.207% * 0.2091% (0.45 0.02 2.51) = 0.010% QD2 LEU 63 - HN VAL 42 7.86 +/- 0.87 0.422% * 0.4571% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 42 7.17 +/- 0.58 0.698% * 0.2091% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 15.31 +/- 3.04 0.010% * 0.2453% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.64 +/- 0.57 0.020% * 0.0817% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 13.89 +/- 2.62 0.015% * 0.0719% (0.15 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.39, residual support = 84.2: QG1 VAL 42 - HN VAL 42 3.75 +/- 0.10 99.977% * 99.2525% (0.87 5.39 84.23) = 100.000% kept QB ALA 47 - HN VAL 42 15.83 +/- 0.16 0.018% * 0.3242% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 19.86 +/- 1.02 0.005% * 0.4233% (1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.598, support = 5.13, residual support = 82.7: QG2 VAL 42 - HN VAL 42 3.00 +/- 0.15 76.346% * 93.8764% (0.61 5.20 84.23) = 98.118% kept QG2 VAL 70 - HN VAL 42 3.68 +/- 0.22 23.467% * 5.8567% (0.14 1.45 1.40) = 1.882% kept QG2 VAL 75 - HN VAL 42 8.35 +/- 0.61 0.187% * 0.2669% (0.45 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 4.24, residual support = 70.4: O HB VAL 41 - HN VAL 41 3.09 +/- 0.34 91.119% * 79.6085% (0.90 4.29 71.67) = 98.117% kept HB2 LEU 71 - HN VAL 41 4.95 +/- 0.55 7.616% * 18.2254% (0.61 1.45 3.94) = 1.877% kept HG12 ILE 103 - HN VAL 41 7.17 +/- 0.34 0.734% * 0.3159% (0.76 0.02 0.02) = 0.003% QB LYS+ 102 - HN VAL 41 7.80 +/- 0.68 0.481% * 0.3159% (0.76 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 41 12.58 +/- 0.52 0.023% * 0.4097% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.70 +/- 0.39 0.009% * 0.2674% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 15.41 +/- 1.26 0.008% * 0.2012% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.59 +/- 0.54 0.002% * 0.3910% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.54 +/- 0.99 0.008% * 0.0638% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 22.97 +/- 1.19 0.001% * 0.2012% (0.49 0.02 0.02) = 0.000% Distance limit 3.49 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 = 3.89, residual support = 19.5: HG LEU 40 - HN VAL 41 3.38 +/- 0.76 97.770% * 81.0692% (0.18 3.89 19.49) = 99.955% kept HG LEU 73 - HN VAL 41 8.39 +/- 1.15 0.941% * 1.4430% (0.61 0.02 0.02) = 0.017% HB3 LEU 67 - HN VAL 41 9.19 +/- 0.58 0.514% * 2.2505% (0.95 0.02 0.02) = 0.015% HG2 LYS+ 102 - HN VAL 41 9.39 +/- 0.79 0.406% * 1.1580% (0.49 0.02 0.02) = 0.006% HG12 ILE 19 - HN VAL 41 11.84 +/- 1.50 0.138% * 2.1336% (0.90 0.02 0.02) = 0.004% HD3 LYS+ 121 - HN VAL 41 12.72 +/- 1.69 0.106% * 0.8115% (0.34 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.43 +/- 0.41 0.028% * 2.3738% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 14.32 +/- 0.55 0.033% * 1.9050% (0.80 0.02 0.02) = 0.001% QB ALA 110 - HN VAL 41 17.08 +/- 0.39 0.011% * 2.2505% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 41 19.35 +/- 4.24 0.008% * 2.2960% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 15.28 +/- 0.35 0.021% * 0.7343% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 15.71 +/- 0.70 0.021% * 0.4166% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 20.93 +/- 3.42 0.004% * 1.1580% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 3 structures by 0.26 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 1.44, residual support = 8.24: QB ALA 34 - HN VAL 41 4.12 +/- 0.46 76.470% * 73.2461% (0.90 1.43 9.02) = 91.251% kept QG2 THR 39 - HN VAL 41 5.14 +/- 0.41 22.713% * 23.6221% (0.28 1.49 0.13) = 8.741% kept HG3 LYS+ 38 - HN VAL 41 9.47 +/- 0.84 0.712% * 0.6005% (0.53 0.02 0.02) = 0.007% QG2 ILE 56 - HN VAL 41 14.25 +/- 0.73 0.052% * 0.8288% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 16.89 +/- 0.85 0.018% * 1.1312% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.64 +/- 0.27 0.028% * 0.2541% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 19.87 +/- 0.48 0.007% * 0.3173% (0.28 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.3, residual support = 19.5: QD2 LEU 40 - HN VAL 41 2.57 +/- 0.61 98.609% * 97.6439% (0.92 4.30 19.49) = 99.995% kept QD1 LEU 67 - HN VAL 41 7.50 +/- 0.87 0.371% * 0.4653% (0.95 0.02 0.02) = 0.002% QD2 LEU 71 - HN VAL 41 6.90 +/- 0.32 0.510% * 0.3182% (0.65 0.02 3.94) = 0.002% QG2 ILE 103 - HN VAL 41 8.08 +/- 0.25 0.198% * 0.4875% (0.99 0.02 0.02) = 0.001% QD1 ILE 103 - HN VAL 41 7.59 +/- 0.60 0.295% * 0.2588% (0.53 0.02 0.02) = 0.001% QG2 ILE 119 - HN VAL 41 13.20 +/- 0.72 0.010% * 0.1678% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 16.44 +/- 0.32 0.003% * 0.4908% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 14.69 +/- 0.83 0.005% * 0.1678% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.51, residual support = 71.7: QG1 VAL 41 - HN VAL 41 2.02 +/- 0.23 99.621% * 98.1985% (1.00 4.51 71.67) = 99.999% kept QG1 VAL 43 - HN VAL 41 6.44 +/- 0.89 0.119% * 0.4115% (0.95 0.02 1.96) = 0.001% HG LEU 31 - HN VAL 41 7.85 +/- 1.38 0.064% * 0.2639% (0.61 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 41 6.40 +/- 0.47 0.144% * 0.0861% (0.20 0.02 0.02) = 0.000% QD2 LEU 73 - HN VAL 41 7.83 +/- 0.54 0.038% * 0.1950% (0.45 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.15 +/- 0.61 0.005% * 0.3325% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.22 +/- 1.13 0.007% * 0.1343% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.52 +/- 0.49 0.001% * 0.2814% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 14.33 +/- 0.59 0.001% * 0.0969% (0.22 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.694, support = 4.05, residual support = 64.9: QG2 VAL 41 - HN VAL 41 3.60 +/- 0.26 65.798% * 71.1882% (0.73 4.38 71.67) = 83.850% kept QD2 LEU 98 - HN VAL 41 4.16 +/- 0.50 32.688% * 27.5877% (0.53 2.34 29.94) = 16.143% kept QD2 LEU 63 - HN VAL 41 8.72 +/- 0.94 0.437% * 0.4391% (0.98 0.02 0.02) = 0.003% QD1 LEU 73 - HN VAL 41 8.00 +/- 0.60 0.653% * 0.2009% (0.45 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 41 8.71 +/- 0.55 0.383% * 0.2009% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 17.58 +/- 3.44 0.008% * 0.2357% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 13.93 +/- 0.57 0.022% * 0.0785% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 16.43 +/- 2.97 0.011% * 0.0691% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.71, residual support = 2.71: QG2 VAL 70 - HN VAL 41 4.41 +/- 0.30 98.719% * 98.4455% (0.18 2.71 2.71) = 99.980% kept QG2 THR 118 - HN VAL 41 9.24 +/- 0.50 1.281% * 1.5545% (0.38 0.02 0.02) = 0.020% Distance limit 4.75 A violated in 0 structures by 0.01 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 = 1.59, residual support = 32.9: HA VAL 70 - HN LEU 40 3.06 +/- 0.49 99.219% * 91.0132% (0.28 1.59 32.90) = 99.967% kept HB2 SER 37 - HN LEU 40 7.61 +/- 0.94 0.657% * 3.8031% (0.92 0.02 0.02) = 0.028% HA1 GLY 16 - HN LEU 40 9.99 +/- 1.39 0.121% * 4.0382% (0.98 0.02 0.02) = 0.005% HA GLN 116 - HN LEU 40 18.85 +/- 0.69 0.003% * 1.1455% (0.28 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 24.8: HB THR 39 - HN LEU 40 3.41 +/- 0.41 97.410% * 95.0711% (0.41 4.00 24.83) = 99.990% kept HB3 SER 37 - HN LEU 40 6.62 +/- 0.62 2.470% * 0.3216% (0.28 0.02 0.02) = 0.009% HA GLN 30 - HN LEU 40 11.35 +/- 0.49 0.084% * 1.0943% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 14.24 +/- 1.96 0.034% * 0.5186% (0.45 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 22.72 +/- 0.53 0.001% * 0.6549% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 27.75 +/- 0.50 0.000% * 1.1339% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 27.71 +/- 3.09 0.000% * 0.8840% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 29.76 +/- 0.90 0.000% * 0.3216% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.561, support = 0.831, residual support = 15.9: QE LYS+ 99 - HN LEU 40 4.21 +/- 0.58 96.392% * 55.8306% (0.57 0.83 16.22) = 98.220% kept QE LYS+ 38 - HN LEU 40 8.91 +/- 1.30 2.596% * 36.9229% (0.31 1.00 0.02) = 1.749% kept HB2 PHE 97 - HN LEU 40 10.47 +/- 0.38 0.525% * 2.2997% (0.97 0.02 1.76) = 0.022% HB3 TRP 27 - HN LEU 40 14.26 +/- 0.98 0.097% * 2.3357% (0.98 0.02 0.02) = 0.004% QE LYS+ 102 - HN LEU 40 12.55 +/- 1.12 0.290% * 0.3677% (0.15 0.02 0.02) = 0.002% QE LYS+ 106 - HN LEU 40 15.84 +/- 0.61 0.044% * 1.3491% (0.57 0.02 0.02) = 0.001% HB3 PHE 60 - HN LEU 40 15.25 +/- 1.13 0.057% * 0.8943% (0.38 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.07, residual support = 97.3: O HB2 LEU 40 - HN LEU 40 2.32 +/- 0.13 99.990% * 98.9129% (0.97 5.07 97.29) = 100.000% kept HB3 MET 96 - HN LEU 40 13.19 +/- 0.55 0.003% * 0.3731% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 13.68 +/- 1.91 0.004% * 0.2615% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.86 +/- 0.96 0.003% * 0.0900% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 20.73 +/- 2.10 0.000% * 0.1812% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 26.23 +/- 0.48 0.000% * 0.1812% (0.45 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.646, support = 5.06, residual support = 97.3: O HB3 LEU 40 - HN LEU 40 2.75 +/- 0.20 92.047% * 35.4631% (0.61 4.95 97.29) = 87.513% kept HG LEU 40 - HN LEU 40 4.33 +/- 0.20 7.351% * 63.3505% (0.92 5.81 97.29) = 12.485% kept HG LEU 67 - HN LEU 40 8.71 +/- 1.39 0.174% * 0.2316% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.23 +/- 0.80 0.358% * 0.0365% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 10.46 +/- 1.04 0.037% * 0.1059% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 11.97 +/- 0.97 0.017% * 0.1338% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 14.45 +/- 0.68 0.005% * 0.1974% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 13.03 +/- 0.54 0.009% * 0.0657% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.84 +/- 0.74 0.001% * 0.2181% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 19.68 +/- 1.00 0.001% * 0.1974% (0.84 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.292, support = 3.75, residual support = 24.3: QG2 THR 39 - HN LEU 40 2.04 +/- 0.41 98.081% * 40.4182% (0.28 3.79 24.83) = 97.808% kept QB ALA 34 - HN LEU 40 4.61 +/- 0.30 1.543% * 57.4778% (0.90 1.67 0.02) = 2.188% kept HG3 LYS+ 38 - HN LEU 40 8.08 +/- 1.34 0.374% * 0.4034% (0.53 0.02 0.02) = 0.004% QG2 ILE 56 - HN LEU 40 16.15 +/- 0.69 0.001% * 0.5568% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 18.69 +/- 0.77 0.000% * 0.7600% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.27 +/- 0.31 0.000% * 0.1707% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 22.42 +/- 0.46 0.000% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.849, support = 1.43, residual support = 29.8: QG1 VAL 70 - HN LEU 40 3.81 +/- 0.82 83.628% * 62.9338% (0.84 1.50 32.90) = 90.703% kept QD1 LEU 71 - HN LEU 40 6.17 +/- 1.25 15.773% * 34.1741% (0.98 0.69 0.02) = 9.290% kept HB3 LEU 104 - HN LEU 40 10.40 +/- 0.34 0.172% * 0.9274% (0.92 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 40 11.11 +/- 1.29 0.129% * 0.9847% (0.98 0.02 0.02) = 0.002% QG1 VAL 18 - HN LEU 40 11.55 +/- 1.25 0.136% * 0.7295% (0.73 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 10.61 +/- 0.91 0.161% * 0.2505% (0.25 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.02 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.558, support = 4.56, residual support = 90.4: QD2 LEU 40 - HN LEU 40 4.17 +/- 0.18 79.555% * 68.8996% (0.53 4.82 97.29) = 92.934% kept QD2 LEU 71 - HN LEU 40 5.67 +/- 0.46 14.269% * 29.0689% (0.98 1.09 0.02) = 7.033% kept QD1 LEU 67 - HN LEU 40 6.79 +/- 0.81 5.669% * 0.3074% (0.57 0.02 0.02) = 0.030% QD1 ILE 103 - HN LEU 40 11.30 +/- 0.64 0.219% * 0.5013% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 11.42 +/- 0.32 0.195% * 0.3730% (0.69 0.02 0.02) = 0.001% QG2 ILE 119 - HN LEU 40 13.37 +/- 0.84 0.080% * 0.4150% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.83 +/- 0.38 0.013% * 0.4348% (0.80 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.11, residual support = 32.9: QG2 VAL 70 - HN LEU 40 3.96 +/- 0.28 100.000% *100.0000% (0.57 6.11 32.90) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.266, support = 1.74, residual support = 7.01: HA ALA 34 - HN THR 39 3.45 +/- 0.61 97.710% * 21.0062% (0.22 1.75 7.57) = 92.468% kept HA GLU- 36 - HN THR 39 6.84 +/- 0.35 2.222% * 75.2360% (0.80 1.74 0.12) = 7.531% kept HA ASN 28 - HN THR 39 12.84 +/- 0.70 0.057% * 0.4058% (0.38 0.02 0.02) = 0.001% HA ALA 124 - HN THR 39 19.41 +/- 1.68 0.006% * 1.0436% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 20.77 +/- 1.05 0.004% * 0.3689% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 27.09 +/- 1.13 0.001% * 0.9698% (0.90 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 29.17 +/- 1.81 0.001% * 0.9698% (0.90 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.03 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 2.78, residual support = 10.5: HA SER 37 - HN THR 39 4.92 +/- 1.29 60.969% * 51.5752% (0.90 2.56 2.37) = 63.997% kept HA LEU 40 - HN THR 39 5.28 +/- 0.64 38.178% * 46.3294% (0.65 3.18 24.83) = 35.998% kept HA GLU- 15 - HN THR 39 11.21 +/- 1.64 0.351% * 0.3760% (0.84 0.02 0.02) = 0.003% HA VAL 42 - HN THR 39 10.80 +/- 0.82 0.383% * 0.1535% (0.34 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 14.92 +/- 1.96 0.062% * 0.3760% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 14.90 +/- 1.17 0.050% * 0.4037% (0.90 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.50 +/- 1.13 0.004% * 0.3604% (0.80 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.15 +/- 0.87 0.003% * 0.4258% (0.95 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.08 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.63, residual support = 32.6: O HB THR 39 - HN THR 39 2.73 +/- 0.34 63.323% * 71.6115% (0.41 3.95 38.72) = 83.268% kept HB3 SER 37 - HN THR 39 3.53 +/- 1.49 36.628% * 24.8765% (0.28 2.03 2.37) = 16.732% kept HA GLN 30 - HN THR 39 10.09 +/- 0.41 0.040% * 0.8341% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN THR 39 13.96 +/- 2.40 0.008% * 0.3953% (0.45 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 25.52 +/- 1.16 0.000% * 0.4992% (0.57 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 28.32 +/- 3.59 0.000% * 0.6739% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.52 +/- 1.08 0.000% * 0.8643% (0.98 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 31.62 +/- 1.19 0.000% * 0.2452% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.698, support = 3.9, residual support = 27.6: QG2 THR 39 - HN THR 39 3.61 +/- 0.24 57.363% * 21.1533% (0.49 3.80 38.72) = 47.743% kept QB ALA 34 - HN THR 39 4.03 +/- 0.42 31.647% * 22.8029% (1.00 2.00 7.57) = 28.394% kept HG3 LYS+ 38 - HN THR 39 4.86 +/- 0.46 10.932% * 55.4781% (0.76 6.35 29.18) = 23.864% kept HG13 ILE 19 - HN THR 39 11.94 +/- 1.18 0.051% * 0.0452% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 18.74 +/- 0.98 0.003% * 0.2110% (0.92 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.64 +/- 0.74 0.003% * 0.1982% (0.87 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 24.28 +/- 0.78 0.001% * 0.1112% (0.49 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 214.5: O HA LYS+ 38 - HN LYS+ 38 2.35 +/- 0.28 99.490% * 99.2577% (0.80 6.07 214.51) = 99.999% kept HA GLU- 100 - HN LYS+ 38 6.05 +/- 1.21 0.509% * 0.2311% (0.57 0.02 0.02) = 0.001% HA VAL 24 - HN LYS+ 38 17.58 +/- 0.71 0.001% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 26.77 +/- 0.96 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% HA VAL 83 - HN LYS+ 38 28.71 +/- 3.58 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 214.5: O HB2 LYS+ 38 - HN LYS+ 38 3.64 +/- 0.32 99.770% * 99.1614% (1.00 5.63 214.51) = 100.000% kept HB VAL 70 - HN LYS+ 38 11.67 +/- 0.85 0.114% * 0.0697% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 14.63 +/- 0.76 0.029% * 0.2557% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.05 +/- 0.74 0.054% * 0.1201% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 14.69 +/- 1.44 0.028% * 0.0878% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.09 +/- 0.60 0.005% * 0.1201% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 33.75 +/- 1.10 0.000% * 0.1853% (0.53 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 214.5: O HB3 LYS+ 38 - HN LYS+ 38 3.87 +/- 0.37 93.350% * 97.9160% (0.90 5.20 214.51) = 99.993% kept QB LYS+ 33 - HN LYS+ 38 6.20 +/- 0.36 6.396% * 0.0831% (0.20 0.02 0.02) = 0.006% HB3 GLN 30 - HN LYS+ 38 10.73 +/- 0.67 0.223% * 0.4162% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 16.83 +/- 0.39 0.016% * 0.1432% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 19.70 +/- 3.16 0.010% * 0.0935% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 25.89 +/- 0.75 0.001% * 0.3209% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 27.30 +/- 1.04 0.001% * 0.4162% (0.99 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.72 +/- 1.07 0.001% * 0.3766% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 27.16 +/- 1.88 0.001% * 0.1296% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 33.46 +/- 0.96 0.000% * 0.1047% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.84, residual support = 214.5: HG2 LYS+ 38 - HN LYS+ 38 3.12 +/- 0.20 99.714% * 98.3995% (0.65 5.84 214.51) = 99.999% kept HG2 LYS+ 99 - HN LYS+ 38 9.15 +/- 0.61 0.175% * 0.2740% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 9.86 +/- 0.39 0.106% * 0.1160% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 20.81 +/- 0.48 0.001% * 0.4927% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.36 +/- 0.75 0.003% * 0.0804% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 30.52 +/- 1.36 0.000% * 0.4927% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 28.44 +/- 0.79 0.000% * 0.1448% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.18, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 29.2: HB2 LYS+ 38 - HN THR 39 3.31 +/- 0.60 99.686% * 99.1567% (1.00 5.60 29.18) = 100.000% kept HB VAL 70 - HN THR 39 9.22 +/- 0.90 0.244% * 0.0701% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN THR 39 15.74 +/- 0.80 0.014% * 0.2571% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HN THR 39 13.45 +/- 1.07 0.031% * 0.0883% (0.25 0.02 0.02) = 0.000% HB3 GLU- 29 - HN THR 39 14.12 +/- 0.51 0.022% * 0.1208% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN THR 39 19.91 +/- 0.53 0.003% * 0.1208% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN THR 39 32.89 +/- 0.95 0.000% * 0.1863% (0.53 0.02 0.02) = 0.000% Distance limit 4.87 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 = 3.43, residual support = 25.5: O HB3 SER 37 - HN SER 37 2.62 +/- 0.26 97.409% * 97.1994% (0.99 3.43 25.55) = 99.985% kept HB THR 39 - HN SER 37 5.39 +/- 0.90 2.425% * 0.5665% (0.99 0.02 2.37) = 0.015% HA GLN 30 - HN SER 37 8.12 +/- 0.68 0.153% * 0.1131% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 13.45 +/- 2.64 0.012% * 0.5602% (0.98 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.58 +/- 0.65 0.000% * 0.4150% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 27.91 +/- 3.87 0.000% * 0.4368% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 32.47 +/- 1.44 0.000% * 0.5665% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.15 +/- 0.88 0.000% * 0.1425% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 19.5: QB GLU- 36 - HN SER 37 3.12 +/- 0.31 99.801% * 98.3028% (1.00 3.72 19.52) = 100.000% kept HB3 GLU- 29 - HN SER 37 11.58 +/- 0.82 0.054% * 0.4590% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HN SER 37 9.89 +/- 0.77 0.124% * 0.0927% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.33 +/- 0.86 0.020% * 0.2576% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.59 +/- 2.19 0.001% * 0.5245% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 33.76 +/- 1.24 0.000% * 0.3635% (0.69 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.08, residual support = 8.65: HG2 LYS+ 38 - HN SER 37 4.54 +/- 0.08 99.413% * 97.0373% (0.38 4.08 8.65) = 99.998% kept HG2 LYS+ 99 - HN SER 37 10.93 +/- 0.60 0.543% * 0.3526% (0.28 0.02 0.02) = 0.002% QG2 THR 23 - HN SER 37 17.54 +/- 0.75 0.032% * 0.4325% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HN SER 37 20.85 +/- 0.49 0.011% * 1.2568% (0.99 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 30.58 +/- 1.41 0.001% * 0.9208% (0.73 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.10 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.8: HB2 ASN 35 - HN GLU- 36 3.44 +/- 0.24 93.918% * 97.9497% (0.65 6.05 45.83) = 99.971% kept QE LYS+ 33 - HN GLU- 36 5.82 +/- 0.81 6.019% * 0.4340% (0.87 0.02 0.02) = 0.028% HB2 ASN 28 - HN GLU- 36 11.84 +/- 0.49 0.060% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 21.42 +/- 1.00 0.002% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 29.44 +/- 3.18 0.000% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 27.22 +/- 1.15 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 83.6: HG2 GLU- 36 - HN GLU- 36 3.48 +/- 0.47 99.979% * 99.4461% (0.97 4.95 83.63) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.21 +/- 0.85 0.019% * 0.3334% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 24.02 +/- 0.71 0.001% * 0.1563% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 30.10 +/- 0.82 0.000% * 0.0642% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.05 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 2.11 +/- 0.11 99.981% * 99.1818% (0.90 7.41 83.63) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.31 +/- 0.48 0.008% * 0.1810% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.63 +/- 0.74 0.007% * 0.1120% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.83 +/- 0.52 0.003% * 0.0744% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.68 +/- 2.17 0.000% * 0.2822% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.60 +/- 1.02 0.000% * 0.0460% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 33.06 +/- 1.24 0.000% * 0.1227% (0.41 0.02 0.02) = 0.000% Distance limit 2.99 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 3.96 +/- 0.12 99.369% * 97.3746% (0.65 4.95 83.63) = 99.998% kept QG GLU- 15 - HN GLU- 36 10.75 +/- 1.63 0.385% * 0.2727% (0.45 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 36 17.32 +/- 3.30 0.053% * 0.5454% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 12.94 +/- 1.91 0.141% * 0.1877% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 15.18 +/- 0.74 0.034% * 0.1516% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.29 +/- 0.84 0.011% * 0.2074% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.98 +/- 1.41 0.003% * 0.2960% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.22 +/- 0.97 0.002% * 0.3443% (0.57 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 29.18 +/- 1.02 0.001% * 0.3934% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 30.01 +/- 1.01 0.001% * 0.1204% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 30.83 +/- 0.95 0.000% * 0.1065% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.06 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.219, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 6.40 +/- 1.93 97.879% * 14.8773% (0.20 0.02 0.02) = 94.162% kept HB2 TRP 27 - HD22 ASN 35 14.50 +/- 1.24 2.080% * 42.5614% (0.57 0.02 0.02) = 5.724% kept HD2 PRO 93 - HD22 ASN 35 26.93 +/- 1.35 0.041% * 42.5614% (0.57 0.02 0.02) = 0.114% Distance limit 4.73 A violated in 13 structures by 1.84 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.59, residual support = 54.2: O HB2 ASN 35 - HD22 ASN 35 3.67 +/- 0.16 99.658% * 97.2817% (0.76 3.59 54.22) = 99.998% kept QE LYS+ 33 - HD22 ASN 35 10.86 +/- 1.04 0.208% * 0.5414% (0.76 0.02 0.58) = 0.001% HB2 ASN 28 - HD22 ASN 35 11.83 +/- 1.57 0.132% * 0.6145% (0.87 0.02 0.02) = 0.001% QE LYS+ 65 - HD22 ASN 35 24.28 +/- 1.36 0.001% * 0.6837% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD22 ASN 35 27.14 +/- 4.05 0.001% * 0.7021% (0.99 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 27.56 +/- 1.65 0.001% * 0.1766% (0.25 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.763, support = 1.74, residual support = 7.69: HA GLN 32 - HD21 ASN 35 3.98 +/- 0.41 96.842% * 64.1653% (0.76 1.75 7.77) = 98.823% kept HA LYS+ 33 - HD21 ASN 35 7.54 +/- 0.33 2.421% * 30.3609% (0.69 0.92 0.58) = 1.169% kept HA GLU- 29 - HD21 ASN 35 9.44 +/- 0.95 0.603% * 0.8009% (0.83 0.02 0.02) = 0.008% HA VAL 70 - HD21 ASN 35 13.43 +/- 1.38 0.115% * 0.3599% (0.38 0.02 0.02) = 0.001% HA VAL 18 - HD21 ASN 35 18.08 +/- 1.17 0.014% * 0.8318% (0.87 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 24.75 +/- 5.17 0.003% * 0.8852% (0.92 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.90 +/- 1.41 0.001% * 0.9254% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 27.13 +/- 1.56 0.001% * 0.3599% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 31.77 +/- 2.80 0.000% * 0.7678% (0.80 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.10 +/- 1.47 0.001% * 0.5429% (0.57 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.59, residual support = 54.2: O HB2 ASN 35 - HD21 ASN 35 2.62 +/- 0.34 99.874% * 96.3231% (0.61 3.59 54.22) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.69 +/- 1.16 0.091% * 0.7926% (0.90 0.02 0.58) = 0.001% HB2 ASN 28 - HD21 ASN 35 10.67 +/- 1.41 0.035% * 0.8529% (0.96 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 23.80 +/- 1.40 0.000% * 0.8838% (1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 26.90 +/- 4.02 0.000% * 0.8158% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 26.80 +/- 1.74 0.000% * 0.3317% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.661, support = 4.08, residual support = 41.6: O HA GLN 32 - HN GLN 32 2.75 +/- 0.04 85.158% * 37.4182% (0.65 4.18 43.92) = 93.801% kept HA GLU- 29 - HN GLN 32 3.81 +/- 0.25 12.979% * 8.7592% (0.92 0.69 0.02) = 3.347% kept HA LYS+ 33 - HN GLN 32 5.23 +/- 0.09 1.847% * 52.4578% (0.80 4.73 13.25) = 2.853% kept HA VAL 70 - HN GLN 32 12.63 +/- 0.59 0.010% * 0.1347% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 32 14.25 +/- 0.52 0.005% * 0.2618% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 21.21 +/- 4.25 0.001% * 0.2713% (0.98 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.39 +/- 0.86 0.000% * 0.2482% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 26.49 +/- 0.71 0.000% * 0.1347% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 28.81 +/- 2.11 0.000% * 0.1901% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 26.76 +/- 0.82 0.000% * 0.1241% (0.45 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.81, residual support = 156.6: O HA LYS+ 33 - HN LYS+ 33 2.83 +/- 0.04 96.934% * 98.0737% (0.87 5.81 156.66) = 99.992% kept HA GLU- 29 - HN LYS+ 33 5.36 +/- 0.43 2.375% * 0.2824% (0.73 0.02 0.02) = 0.007% HB2 SER 37 - HN LYS+ 33 7.24 +/- 1.06 0.646% * 0.1893% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 11.09 +/- 0.73 0.029% * 0.3889% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.22 +/- 0.60 0.010% * 0.2671% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 14.68 +/- 1.40 0.006% * 0.0770% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 23.19 +/- 3.92 0.000% * 0.2359% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 26.19 +/- 0.67 0.000% * 0.3889% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 25.09 +/- 0.92 0.000% * 0.0970% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.727, support = 2.04, residual support = 9.58: HA THR 26 - HN GLU- 29 3.01 +/- 0.19 70.474% * 37.7057% (0.95 0.92 1.94) = 71.411% kept O HA ASN 28 - HN GLU- 29 3.58 +/- 0.03 25.225% * 38.5886% (0.18 5.08 31.31) = 26.159% kept HA GLU- 25 - HN GLU- 29 4.88 +/- 0.43 4.238% * 21.3318% (0.22 2.21 0.02) = 2.429% kept HA ALA 34 - HN GLU- 29 11.03 +/- 0.48 0.031% * 0.2676% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 11.55 +/- 0.47 0.023% * 0.3564% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 14.52 +/- 2.00 0.008% * 0.4220% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 22.32 +/- 0.67 0.000% * 0.5955% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 27.22 +/- 0.79 0.000% * 0.5608% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 23.67 +/- 0.56 0.000% * 0.1716% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.88, residual support = 95.9: O HB2 ASN 28 - HD22 ASN 28 2.98 +/- 0.27 99.836% * 97.9743% (0.95 3.88 95.88) = 99.999% kept HB2 ASN 35 - HD22 ASN 28 10.30 +/- 1.21 0.098% * 0.3449% (0.65 0.02 0.02) = 0.000% QE LYS+ 33 - HD22 ASN 28 11.04 +/- 1.46 0.059% * 0.4625% (0.87 0.02 0.02) = 0.000% HB2 ASP- 86 - HD22 ASN 28 18.21 +/- 3.35 0.003% * 0.5044% (0.95 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 16.74 +/- 1.50 0.004% * 0.1819% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.31 +/- 1.36 0.001% * 0.5320% (1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 4.44, residual support = 159.4: O HG2 GLN 30 - HE21 GLN 30 3.71 +/- 0.41 99.358% * 99.2546% (0.61 4.44 159.37) = 99.996% kept HB3 ASN 28 - HE21 GLN 30 9.17 +/- 1.60 0.630% * 0.6162% (0.84 0.02 8.23) = 0.004% QE LYS+ 121 - HE21 GLN 30 18.84 +/- 2.65 0.012% * 0.1292% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.06 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.14, residual support = 159.4: O HG2 GLN 30 - HE22 GLN 30 3.31 +/- 0.44 99.499% * 99.2024% (0.61 4.14 159.37) = 99.997% kept HB3 ASN 28 - HE22 GLN 30 8.63 +/- 0.86 0.496% * 0.6593% (0.84 0.02 8.23) = 0.003% QE LYS+ 121 - HE22 GLN 30 18.62 +/- 2.74 0.005% * 0.1382% (0.18 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.84, residual support = 95.9: O HB3 ASN 28 - HD22 ASN 28 3.43 +/- 0.10 99.170% * 98.7945% (0.90 3.84 95.88) = 99.995% kept HG2 GLN 30 - HD22 ASN 28 7.68 +/- 0.38 0.824% * 0.5730% (1.00 0.02 8.23) = 0.005% QE LYS+ 121 - HD22 ASN 28 20.04 +/- 2.52 0.004% * 0.4170% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 21.18 +/- 1.19 0.002% * 0.2155% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.69, residual support = 13.0: QG2 VAL 24 - HD22 ASN 28 3.31 +/- 0.49 99.986% * 97.9698% (0.97 1.69 13.01) = 100.000% kept HG LEU 63 - HD22 ASN 28 19.22 +/- 1.01 0.004% * 1.0414% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 16.46 +/- 0.82 0.009% * 0.4506% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 26.57 +/- 1.28 0.001% * 0.5382% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.02 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.08, residual support = 87.8: O HA GLU- 29 - HN GLU- 29 2.76 +/- 0.06 99.698% * 97.8879% (0.84 6.08 87.84) = 100.000% kept HA LYS+ 33 - HN GLU- 29 9.44 +/- 0.44 0.066% * 0.3647% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.71 +/- 0.37 0.215% * 0.0595% (0.15 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 13.97 +/- 0.39 0.006% * 0.3087% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.41 +/- 0.51 0.003% * 0.3779% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 13.75 +/- 1.20 0.008% * 0.1447% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HN GLU- 29 17.19 +/- 4.00 0.003% * 0.2799% (0.73 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 20.75 +/- 0.87 0.001% * 0.1315% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 27.15 +/- 0.54 0.000% * 0.3779% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 25.24 +/- 2.02 0.000% * 0.0675% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.61, residual support = 31.3: HB2 ASN 28 - HN GLU- 29 2.81 +/- 0.15 99.635% * 98.6148% (0.97 5.61 31.31) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.67 +/- 1.95 0.310% * 0.3268% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 10.07 +/- 0.63 0.052% * 0.2210% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 21.05 +/- 1.24 0.001% * 0.3644% (1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 21.40 +/- 2.50 0.001% * 0.3364% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 18.14 +/- 1.44 0.002% * 0.1368% (0.38 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.685, support = 5.4, residual support = 30.2: HB3 ASN 28 - HN GLU- 29 3.63 +/- 0.17 83.979% * 47.5807% (0.65 5.58 31.31) = 82.752% kept HG2 GLN 30 - HN GLU- 29 4.92 +/- 0.48 16.017% * 51.9992% (0.87 4.55 24.91) = 17.248% kept QE LYS+ 121 - HN GLU- 29 22.17 +/- 2.59 0.002% * 0.2495% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 22.52 +/- 0.87 0.002% * 0.1706% (0.65 0.02 0.02) = 0.000% Distance limit 3.95 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 = 5.56, residual support = 87.8: HG2 GLU- 29 - HN GLU- 29 3.48 +/- 0.29 94.089% * 97.8209% (0.57 5.56 87.84) = 99.989% kept QG GLN 32 - HN GLU- 29 6.33 +/- 1.29 5.891% * 0.1728% (0.28 0.02 0.02) = 0.011% HB3 PHE 45 - HN GLU- 29 15.43 +/- 0.56 0.015% * 0.6159% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 20.65 +/- 0.56 0.002% * 0.5190% (0.84 0.02 0.02) = 0.000% HB3 ASP- 86 - HN GLU- 29 22.10 +/- 2.56 0.002% * 0.2555% (0.41 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 24.64 +/- 0.57 0.001% * 0.6159% (0.99 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.03 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.597, support = 3.83, residual support = 7.21: HA ASN 28 - HN GLN 30 4.07 +/- 0.10 59.541% * 52.7575% (0.45 4.63 8.23) = 71.262% kept HA THR 26 - HN GLN 30 4.66 +/- 0.29 27.922% * 45.3469% (0.97 1.85 4.69) = 28.725% kept HA1 GLY 101 - HN LYS+ 99 5.46 +/- 0.43 11.124% * 0.0279% (0.05 0.02 1.43) = 0.007% HA ALA 34 - HN GLN 30 8.75 +/- 0.58 0.652% * 0.3290% (0.65 0.02 0.19) = 0.005% HA1 GLY 101 - HN GLN 30 13.37 +/- 2.00 0.068% * 0.4248% (0.84 0.02 0.02) = 0.001% HA ILE 19 - HN GLN 30 9.63 +/- 0.57 0.362% * 0.0785% (0.15 0.02 14.92) = 0.001% HA ALA 34 - HN LYS+ 99 10.37 +/- 0.47 0.229% * 0.0216% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 14.02 +/- 0.85 0.038% * 0.0150% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.17 +/- 0.50 0.002% * 0.2476% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 21.39 +/- 0.61 0.003% * 0.1735% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 14.68 +/- 0.47 0.028% * 0.0163% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 16.42 +/- 0.56 0.014% * 0.0316% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 25.89 +/- 0.70 0.001% * 0.4811% (0.95 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 19.47 +/- 0.70 0.005% * 0.0322% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.29 +/- 0.40 0.007% * 0.0052% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 21.32 +/- 0.34 0.003% * 0.0114% (0.02 0.02 0.02) = 0.000% Distance limit 4.20 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 = 5.99, residual support = 24.9: O HA GLU- 29 - HN GLN 30 3.56 +/- 0.04 96.425% * 97.7906% (1.00 5.99 24.91) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.67 +/- 0.39 1.027% * 0.3207% (0.98 0.02 0.02) = 0.003% HA GLN 32 - HN GLN 30 6.88 +/- 0.19 1.905% * 0.1228% (0.38 0.02 1.37) = 0.002% HA VAL 18 - HN GLN 30 11.76 +/- 0.45 0.078% * 0.3243% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 12.88 +/- 0.52 0.045% * 0.2500% (0.76 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 11.55 +/- 1.16 0.105% * 0.0505% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 9.53 +/- 0.23 0.268% * 0.0164% (0.05 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 18.77 +/- 3.65 0.007% * 0.3158% (0.97 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.67 +/- 0.87 0.003% * 0.2117% (0.65 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 14.40 +/- 0.39 0.023% * 0.0211% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 13.10 +/- 1.28 0.049% * 0.0081% (0.02 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 15.98 +/- 0.52 0.012% * 0.0213% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 25.39 +/- 0.53 0.001% * 0.2500% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 17.14 +/- 0.90 0.008% * 0.0214% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 17.39 +/- 0.53 0.007% * 0.0164% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 13.69 +/- 0.92 0.033% * 0.0033% (0.01 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 26.25 +/- 1.86 0.001% * 0.1345% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 23.70 +/- 0.80 0.001% * 0.0728% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 26.39 +/- 3.82 0.001% * 0.0207% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 27.01 +/- 0.46 0.001% * 0.0139% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.31 +/- 0.39 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 30.16 +/- 1.52 0.000% * 0.0088% (0.03 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.44, residual support = 159.4: O HA GLN 30 - HN GLN 30 2.84 +/- 0.02 99.832% * 98.6208% (0.92 6.44 159.37) = 100.000% kept HB THR 39 - HN GLN 30 11.58 +/- 1.57 0.029% * 0.1487% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.80 +/- 0.90 0.040% * 0.1024% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 15.29 +/- 2.43 0.008% * 0.1615% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.71 +/- 0.55 0.068% * 0.0098% (0.03 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 18.96 +/- 3.48 0.002% * 0.2656% (0.80 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 20.90 +/- 0.85 0.001% * 0.1745% (0.53 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 12.58 +/- 0.69 0.014% * 0.0067% (0.02 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 15.11 +/- 0.64 0.005% * 0.0201% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 25.34 +/- 0.83 0.000% * 0.3202% (0.97 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 24.40 +/- 1.36 0.000% * 0.1024% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 20.75 +/- 1.75 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 22.79 +/- 0.55 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 25.76 +/- 4.00 0.000% * 0.0175% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.65 +/- 0.47 0.000% * 0.0210% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 26.99 +/- 1.12 0.000% * 0.0067% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 7.32, residual support = 157.6: HG2 GLN 30 - HN GLN 30 2.83 +/- 0.46 96.699% * 71.7273% (1.00 7.37 159.37) = 98.824% kept HB3 ASN 28 - HN GLN 30 5.35 +/- 0.09 2.947% * 28.0195% (0.90 3.20 8.23) = 1.176% kept QE LYS+ 121 - HN LYS+ 99 9.47 +/- 2.10 0.297% * 0.0093% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 10.95 +/- 1.47 0.047% * 0.0048% (0.02 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 20.62 +/- 2.68 0.001% * 0.1416% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 20.31 +/- 0.82 0.001% * 0.0732% (0.38 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 16.37 +/- 0.64 0.004% * 0.0128% (0.07 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 16.00 +/- 0.92 0.004% * 0.0115% (0.06 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.03 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.51, residual support = 159.4: O HB3 GLN 30 - HN GLN 30 2.38 +/- 0.19 98.125% * 96.2318% (0.69 6.51 159.37) = 99.996% kept QB LYS+ 33 - HN GLN 30 5.39 +/- 0.69 1.284% * 0.3124% (0.73 0.02 0.02) = 0.004% HB ILE 103 - HN LYS+ 99 6.08 +/- 0.24 0.401% * 0.0149% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 7.63 +/- 0.22 0.100% * 0.0171% (0.04 0.02 0.11) = 0.000% HB3 LYS+ 38 - HN GLN 30 14.38 +/- 1.54 0.004% * 0.3732% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 8.79 +/- 0.27 0.043% * 0.0253% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.71 +/- 1.01 0.030% * 0.0245% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 15.56 +/- 0.56 0.001% * 0.3858% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 18.29 +/- 2.08 0.001% * 0.3732% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 16.86 +/- 1.02 0.001% * 0.2263% (0.53 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 19.43 +/- 0.57 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 13.08 +/- 0.40 0.004% * 0.0205% (0.05 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 21.89 +/- 0.65 0.000% * 0.4152% (0.97 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.74 +/- 0.64 0.000% * 0.2094% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 20.59 +/- 1.42 0.000% * 0.2263% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 14.04 +/- 0.57 0.003% * 0.0194% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 25.32 +/- 1.25 0.000% * 0.3445% (0.80 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 25.17 +/- 1.14 0.000% * 0.2436% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.36 +/- 1.14 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.41 +/- 0.62 0.000% * 0.1468% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 19.64 +/- 0.65 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.39 +/- 0.52 0.000% * 0.0149% (0.03 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 25.27 +/- 1.69 0.000% * 0.0245% (0.06 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.28 +/- 0.49 0.000% * 0.0096% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 26.53 +/- 0.72 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 28.50 +/- 0.46 0.000% * 0.0226% (0.05 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.821, support = 4.77, residual support = 38.9: HG LEU 31 - HN GLN 30 5.25 +/- 0.70 23.836% * 85.8505% (0.80 5.56 45.38) = 83.628% kept QD2 LEU 73 - HN GLN 30 5.06 +/- 0.97 29.952% * 13.3600% (0.92 0.75 5.86) = 16.354% kept QG1 VAL 41 - HN LYS+ 99 4.52 +/- 0.26 43.509% * 0.0063% (0.02 0.02 0.02) = 0.011% QG1 VAL 41 - HN GLN 30 8.19 +/- 0.62 1.431% * 0.0962% (0.25 0.02 0.02) = 0.006% HG3 LYS+ 121 - HN LYS+ 99 9.06 +/- 0.68 0.756% * 0.0144% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 10.98 +/- 1.29 0.296% * 0.0203% (0.05 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 99 11.36 +/- 0.45 0.172% * 0.0234% (0.06 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 18.49 +/- 0.39 0.009% * 0.3851% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 14.93 +/- 0.68 0.035% * 0.0253% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 21.89 +/- 0.89 0.003% * 0.2185% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 4 structures by 0.27 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 4.69: QG2 THR 26 - HN GLN 30 4.08 +/- 0.17 89.333% * 94.2903% (0.73 2.00 4.69) = 99.989% kept HB3 LEU 40 - HN LYS+ 99 6.34 +/- 1.00 9.931% * 0.0619% (0.05 0.02 16.22) = 0.007% HB2 LYS+ 74 - HN GLN 30 11.57 +/- 0.71 0.187% * 1.2283% (0.95 0.02 0.02) = 0.003% HB3 LEU 40 - HN GLN 30 13.94 +/- 0.63 0.062% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 11.07 +/- 1.24 0.298% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 19.44 +/- 1.20 0.009% * 0.8400% (0.65 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 13.14 +/- 0.59 0.086% * 0.0415% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 22.61 +/- 1.86 0.004% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 22.32 +/- 0.39 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.61 +/- 0.72 0.006% * 0.2891% (0.22 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 16.02 +/- 0.54 0.025% * 0.0619% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 24.37 +/- 0.94 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.90 +/- 0.42 0.013% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.05 +/- 0.90 0.013% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 19.44 +/- 0.65 0.008% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 16.61 +/- 0.75 0.021% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.08 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.342, support = 6.46, residual support = 159.4: O HB2 GLN 30 - HN GLN 30 3.53 +/- 0.06 48.748% * 69.3660% (0.41 6.57 159.37) = 70.793% kept HG3 GLN 30 - HN GLN 30 3.48 +/- 0.62 50.122% * 27.8334% (0.18 6.19 159.37) = 29.206% kept HB3 GLU- 100 - HN LYS+ 99 6.73 +/- 0.25 1.030% * 0.0115% (0.02 0.02 40.37) = 0.000% HB2 GLU- 14 - HN GLN 30 13.31 +/- 2.34 0.040% * 0.2703% (0.53 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 20.91 +/- 4.45 0.010% * 0.2909% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 15.73 +/- 1.15 0.007% * 0.1752% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 19.93 +/- 0.59 0.002% * 0.4958% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 19.71 +/- 0.73 0.002% * 0.3323% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 13.80 +/- 0.64 0.014% * 0.0139% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.03 +/- 0.33 0.008% * 0.0218% (0.04 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 23.79 +/- 1.45 0.001% * 0.2303% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 26.20 +/- 1.01 0.000% * 0.3731% (0.73 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.36 +/- 0.49 0.000% * 0.2303% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 24.04 +/- 0.55 0.000% * 0.2112% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 15.70 +/- 0.61 0.006% * 0.0139% (0.03 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 19.86 +/- 0.20 0.002% * 0.0326% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 16.19 +/- 0.52 0.005% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 20.60 +/- 1.64 0.001% * 0.0178% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.25 +/- 0.64 0.001% * 0.0151% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 26.40 +/- 0.50 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 24.39 +/- 1.05 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 27.99 +/- 2.54 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.921, support = 5.11, residual support = 24.9: HB3 GLU- 29 - HN GLN 30 3.60 +/- 0.20 76.053% * 42.2763% (0.90 4.78 24.91) = 70.641% kept HG3 GLU- 29 - HN GLN 30 4.57 +/- 0.77 23.391% * 57.1254% (0.98 5.91 24.91) = 29.358% kept QB GLU- 36 - HN GLN 30 8.97 +/- 0.34 0.318% * 0.1197% (0.61 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN GLN 30 14.30 +/- 1.49 0.030% * 0.1197% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 30 14.09 +/- 2.11 0.027% * 0.1038% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.38 +/- 0.49 0.140% * 0.0079% (0.04 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 13.37 +/- 0.63 0.031% * 0.0079% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 25.44 +/- 1.52 0.001% * 0.1955% (0.99 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 18.57 +/- 0.76 0.004% * 0.0116% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 19.22 +/- 0.88 0.003% * 0.0127% (0.06 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 22.72 +/- 1.78 0.001% * 0.0068% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 29.01 +/- 0.35 0.000% * 0.0128% (0.07 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.12 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.77, residual support = 87.8: O HB2 GLU- 29 - HN GLU- 29 2.45 +/- 0.42 99.985% * 98.0534% (0.76 5.77 87.84) = 100.000% kept HB2 MET 96 - HN GLU- 29 12.92 +/- 0.76 0.009% * 0.1516% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLU- 29 15.60 +/- 0.87 0.003% * 0.3856% (0.87 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 17.98 +/- 1.08 0.001% * 0.3560% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.32 +/- 0.66 0.000% * 0.4406% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 22.39 +/- 1.73 0.000% * 0.3856% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 24.19 +/- 0.95 0.000% * 0.1669% (0.38 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 22.59 +/- 1.16 0.000% * 0.0602% (0.14 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.04 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 6.3, residual support = 87.8: HG3 GLU- 29 - HN GLU- 29 2.79 +/- 0.52 67.330% * 62.2953% (0.97 6.45 87.84) = 77.954% kept O HB3 GLU- 29 - HN GLU- 29 3.28 +/- 0.49 31.874% * 37.2130% (0.65 5.75 87.84) = 22.045% kept HB2 GLU- 25 - HN GLU- 29 5.96 +/- 0.56 0.761% * 0.0271% (0.14 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 29 10.22 +/- 0.35 0.027% * 0.0683% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 16.34 +/- 1.28 0.002% * 0.1736% (0.87 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 13.35 +/- 2.13 0.006% * 0.0556% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 24.99 +/- 1.61 0.000% * 0.1671% (0.84 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.881, support = 3.78, residual support = 159.4: HB2 GLN 30 - HE21 GLN 30 3.50 +/- 0.51 60.497% * 46.0464% (0.80 3.91 159.37) = 57.768% kept O HG3 GLN 30 - HE21 GLN 30 3.82 +/- 0.41 38.945% * 52.2900% (0.99 3.59 159.37) = 42.231% kept QB GLU- 15 - HE21 GLN 30 10.35 +/- 2.34 0.272% * 0.1431% (0.49 0.02 0.02) = 0.001% HB3 GLU- 25 - HE21 GLN 30 11.00 +/- 2.02 0.166% * 0.0907% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 10.92 +/- 1.50 0.088% * 0.1431% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.66 +/- 2.44 0.010% * 0.2550% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.30 +/- 1.75 0.007% * 0.2550% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 18.16 +/- 1.43 0.004% * 0.1664% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 17.15 +/- 1.38 0.006% * 0.0654% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 20.92 +/- 1.05 0.001% * 0.2354% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 22.72 +/- 1.14 0.001% * 0.1431% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 23.75 +/- 0.84 0.001% * 0.1664% (0.57 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.303, support = 2.08, residual support = 14.9: QD1 ILE 19 - HE21 GLN 30 3.93 +/- 0.84 32.264% * 69.4838% (0.41 2.13 14.92) = 54.280% kept QG2 ILE 19 - HE21 GLN 30 3.24 +/- 0.60 67.543% * 27.9553% (0.18 2.02 14.92) = 45.717% kept QD1 LEU 98 - HE21 GLN 30 11.08 +/- 1.15 0.064% * 1.4201% (0.90 0.02 0.02) = 0.002% QG2 THR 46 - HE21 GLN 30 10.83 +/- 1.47 0.121% * 0.2443% (0.15 0.02 0.02) = 0.001% QD2 LEU 104 - HE21 GLN 30 15.02 +/- 0.99 0.009% * 0.8965% (0.57 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.283, support = 2.18, residual support = 14.9: QG2 ILE 19 - HE22 GLN 30 3.29 +/- 0.53 74.370% * 28.1937% (0.18 2.13 14.92) = 54.291% kept QD1 ILE 19 - HE22 GLN 30 4.05 +/- 0.30 25.447% * 69.3671% (0.41 2.24 14.92) = 45.705% kept QD1 LEU 98 - HE22 GLN 30 10.60 +/- 1.09 0.097% * 1.3526% (0.90 0.02 0.02) = 0.003% QG2 THR 46 - HE22 GLN 30 10.95 +/- 1.25 0.072% * 0.2327% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 14.67 +/- 1.04 0.014% * 0.8539% (0.57 0.02 0.02) = 0.000% Distance limit 4.65 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 = 5.9, residual support = 44.1: O HA LEU 31 - HN GLN 32 3.59 +/- 0.03 99.996% * 99.9385% (0.97 5.90 44.10) = 100.000% kept HA THR 77 - HN GLN 32 19.26 +/- 0.65 0.004% * 0.0615% (0.18 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 43.9: QG GLN 32 - HN GLN 32 3.11 +/- 0.74 99.945% * 98.9075% (0.99 4.42 43.92) = 100.000% kept QG GLU- 79 - HN GLN 32 14.89 +/- 1.96 0.016% * 0.3614% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 13.54 +/- 1.05 0.030% * 0.1005% (0.22 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 20.49 +/- 0.70 0.002% * 0.3100% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.93 +/- 0.57 0.005% * 0.1255% (0.28 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 24.99 +/- 0.58 0.001% * 0.1255% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 28.52 +/- 0.68 0.000% * 0.0696% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.05 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.35, residual support = 43.9: O QB GLN 32 - HN GLN 32 2.23 +/- 0.15 99.993% * 98.6025% (0.90 4.35 43.92) = 100.000% kept HB VAL 24 - HN GLN 32 12.27 +/- 0.80 0.004% * 0.4777% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.82 +/- 0.90 0.002% * 0.4950% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 18.67 +/- 0.86 0.000% * 0.3469% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 17.56 +/- 2.21 0.001% * 0.0779% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 3.12, residual support = 6.43: HB3 GLN 30 - HN GLN 32 5.25 +/- 0.21 30.576% * 73.1558% (0.99 2.45 1.37) = 57.418% kept QB LYS+ 33 - HN GLN 32 4.54 +/- 0.36 69.027% * 24.0299% (0.20 4.03 13.25) = 42.578% kept HB3 LYS+ 38 - HN GLN 32 11.80 +/- 0.94 0.254% * 0.5404% (0.90 0.02 0.02) = 0.004% HG3 MET 11 - HN GLN 32 21.28 +/- 4.90 0.085% * 0.1341% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 32 15.84 +/- 0.63 0.040% * 0.2055% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 22.96 +/- 1.42 0.005% * 0.5972% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 21.00 +/- 2.37 0.008% * 0.1860% (0.31 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 24.20 +/- 0.69 0.003% * 0.4605% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.75 +/- 0.58 0.002% * 0.5404% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 28.30 +/- 1.18 0.001% * 0.1502% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.06 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.9, residual support = 44.1: HB2 LEU 31 - HN GLN 32 2.89 +/- 0.22 99.918% * 97.3600% (0.98 5.90 44.10) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 11.00 +/- 0.42 0.037% * 0.2042% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.65 +/- 1.29 0.029% * 0.2178% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 14.55 +/- 0.77 0.007% * 0.2445% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 16.35 +/- 0.70 0.004% * 0.3020% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 18.18 +/- 3.19 0.002% * 0.3360% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 18.85 +/- 0.78 0.001% * 0.3250% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 20.25 +/- 1.76 0.001% * 0.1772% (0.53 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 22.91 +/- 1.33 0.001% * 0.2573% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 22.35 +/- 0.67 0.001% * 0.1639% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.18 +/- 0.93 0.000% * 0.3185% (0.95 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 25.66 +/- 1.56 0.000% * 0.0936% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 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 = 5.9, residual support = 44.1: HB3 LEU 31 - HN GLN 32 3.56 +/- 0.26 99.786% * 98.9082% (0.98 5.90 44.10) = 100.000% kept QG1 VAL 24 - HN GLN 32 10.53 +/- 0.38 0.158% * 0.1937% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 12.98 +/- 0.49 0.046% * 0.1800% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.31 +/- 0.66 0.006% * 0.0853% (0.25 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 23.09 +/- 0.97 0.001% * 0.3301% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 22.41 +/- 1.19 0.002% * 0.0677% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 29.53 +/- 1.19 0.000% * 0.2350% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.35, residual support = 13.2: QG GLN 32 - HN LYS+ 33 3.88 +/- 0.48 99.956% * 98.6433% (0.84 4.35 13.25) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.09 +/- 1.84 0.028% * 0.2853% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 20.83 +/- 0.53 0.005% * 0.5007% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.95 +/- 0.61 0.009% * 0.2853% (0.53 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 24.91 +/- 0.64 0.002% * 0.2853% (0.53 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.09, residual support = 13.2: QB GLN 32 - HN LYS+ 33 2.86 +/- 0.15 99.950% * 98.4298% (1.00 4.09 13.25) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 13.08 +/- 0.60 0.012% * 0.3851% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 14.15 +/- 0.85 0.008% * 0.4766% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 12.63 +/- 2.12 0.027% * 0.0742% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 16.57 +/- 1.04 0.003% * 0.4439% (0.92 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 26.25 +/- 0.67 0.000% * 0.0952% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 27.39 +/- 1.45 0.000% * 0.0952% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 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 = 5.8, residual support = 156.7: O QB LYS+ 33 - HN LYS+ 33 2.21 +/- 0.29 99.392% * 96.9703% (0.97 5.80 156.66) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.38 +/- 0.22 0.592% * 0.1300% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.38 +/- 0.94 0.013% * 0.1960% (0.57 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 16.64 +/- 0.44 0.001% * 0.3455% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.55 +/- 0.84 0.001% * 0.2892% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 17.97 +/- 0.99 0.000% * 0.2773% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 19.29 +/- 0.41 0.000% * 0.3105% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 22.49 +/- 2.07 0.000% * 0.3463% (1.00 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 24.49 +/- 0.68 0.000% * 0.2514% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 28.40 +/- 1.10 0.000% * 0.3003% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 29.62 +/- 1.17 0.000% * 0.3432% (0.99 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 24.26 +/- 1.34 0.000% * 0.0863% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 23.89 +/- 1.53 0.000% * 0.0534% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 26.20 +/- 0.73 0.000% * 0.0469% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 28.02 +/- 1.16 0.000% * 0.0534% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.34, residual support = 156.7: HG2 LYS+ 33 - HN LYS+ 33 3.66 +/- 0.21 99.994% * 98.5843% (0.61 4.34 156.66) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 20.05 +/- 0.95 0.004% * 0.7236% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 22.09 +/- 1.87 0.002% * 0.6921% (0.92 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.13 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.372, support = 5.37, residual support = 152.2: HG3 LYS+ 33 - HN LYS+ 33 3.46 +/- 1.08 82.317% * 81.7622% (0.38 5.50 156.66) = 97.161% kept HB2 LEU 31 - HN LYS+ 33 5.08 +/- 0.20 17.214% * 11.4137% (0.25 1.15 0.02) = 2.836% kept HB3 LEU 73 - HN LYS+ 33 10.31 +/- 1.03 0.218% * 0.4170% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 33 12.17 +/- 1.21 0.094% * 0.6876% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 11.79 +/- 0.59 0.097% * 0.3554% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 16.43 +/- 1.30 0.017% * 0.4488% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 16.48 +/- 0.60 0.013% * 0.4808% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 19.47 +/- 0.57 0.005% * 0.6058% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 18.16 +/- 0.89 0.007% * 0.3858% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 21.65 +/- 1.59 0.003% * 0.7498% (0.95 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 19.83 +/- 3.06 0.006% * 0.2975% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 22.14 +/- 1.44 0.003% * 0.6058% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.62 +/- 1.09 0.004% * 0.3554% (0.45 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 22.98 +/- 0.60 0.002% * 0.7650% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 29.90 +/- 0.69 0.000% * 0.5128% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 27.94 +/- 0.77 0.001% * 0.1569% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.646, support = 0.02, residual support = 0.02: QD2 LEU 31 - HN LYS+ 33 5.29 +/- 0.35 99.922% * 25.0349% (0.65 0.02 0.02) = 99.882% kept QG2 VAL 83 - HN LYS+ 33 19.13 +/- 2.28 0.058% * 38.3570% (0.99 0.02 0.02) = 0.089% QD1 ILE 89 - HN LYS+ 33 22.34 +/- 1.69 0.020% * 36.6081% (0.95 0.02 0.02) = 0.030% Distance limit 4.50 A violated in 10 structures by 0.78 A, eliminated. Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.645, support = 1.94, residual support = 4.56: HA GLN 32 - HN ASN 35 3.37 +/- 0.21 69.673% * 31.6283% (0.38 2.16 7.77) = 55.358% kept HA LYS+ 33 - HN ASN 35 3.96 +/- 0.10 27.868% * 63.7465% (0.98 1.66 0.58) = 44.628% kept HA GLU- 29 - HN ASN 35 8.35 +/- 0.21 0.314% * 0.7799% (1.00 0.02 0.02) = 0.006% HB2 SER 37 - HN ASN 35 6.38 +/- 0.71 2.010% * 0.1206% (0.15 0.02 0.02) = 0.006% HA VAL 70 - HN ASN 35 9.88 +/- 0.69 0.121% * 0.5974% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.39 +/- 0.73 0.012% * 0.7747% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 24.84 +/- 4.15 0.001% * 0.7543% (0.97 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 25.12 +/- 0.86 0.000% * 0.5974% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 26.92 +/- 0.80 0.000% * 0.5056% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.33 +/- 0.79 0.000% * 0.1740% (0.22 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 31.71 +/- 1.98 0.000% * 0.3213% (0.41 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 0.0198, residual support = 45.4: HA GLU- 36 - HN ASN 35 4.90 +/- 0.04 95.618% * 25.2403% (0.97 0.02 45.83) = 99.058% kept HA ASN 28 - HN ASN 35 8.32 +/- 0.56 4.355% * 5.1758% (0.20 0.02 0.02) = 0.925% HA ALA 124 - HN ASN 35 23.69 +/- 1.68 0.009% * 20.9424% (0.80 0.02 0.02) = 0.007% HA LYS+ 81 - HN ASN 35 26.21 +/- 2.20 0.005% * 26.0958% (1.00 0.02 0.02) = 0.005% HA ARG+ 54 - HN ASN 35 27.58 +/- 0.83 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% HA LEU 115 - HN ASN 35 22.36 +/- 0.74 0.011% * 4.5804% (0.18 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 20 structures by 0.91 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.317, support = 5.53, residual support = 53.5: O HB2 ASN 35 - HN ASN 35 2.38 +/- 0.39 99.036% * 41.4087% (0.31 5.57 54.22) = 98.726% kept QE LYS+ 33 - HN ASN 35 6.25 +/- 0.56 0.930% * 56.8606% (1.00 2.36 0.58) = 1.273% kept HB2 ASN 28 - HN ASN 35 10.56 +/- 0.50 0.021% * 0.4651% (0.97 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 12.67 +/- 1.28 0.012% * 0.0844% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.44 +/- 0.92 0.000% * 0.4181% (0.87 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 21.51 +/- 0.98 0.000% * 0.1202% (0.25 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 25.41 +/- 1.10 0.000% * 0.3311% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 27.40 +/- 3.20 0.000% * 0.3118% (0.65 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.26, residual support = 18.1: QB ALA 34 - HN ASN 35 2.90 +/- 0.08 98.419% * 97.9664% (0.92 3.26 18.11) = 99.995% kept HG3 LYS+ 38 - HN ASN 35 6.49 +/- 0.38 0.837% * 0.3683% (0.57 0.02 0.02) = 0.003% QG2 THR 39 - HN ASN 35 6.85 +/- 0.57 0.736% * 0.2008% (0.31 0.02 0.02) = 0.002% QG2 THR 23 - HN ASN 35 15.52 +/- 0.64 0.004% * 0.6377% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 18.98 +/- 0.76 0.001% * 0.4972% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.66 +/- 0.46 0.001% * 0.1288% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 23.03 +/- 0.55 0.000% * 0.2008% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.64, residual support = 95.9: O HB2 ASN 28 - HD21 ASN 28 3.85 +/- 0.14 99.592% * 97.8799% (0.97 3.64 95.88) = 99.998% kept HB2 ASN 35 - HD21 ASN 28 11.01 +/- 1.27 0.249% * 0.3382% (0.61 0.02 0.02) = 0.001% QE LYS+ 33 - HD21 ASN 28 12.36 +/- 1.39 0.117% * 0.5001% (0.90 0.02 0.02) = 0.001% HB2 ASP- 86 - HD21 ASN 28 17.03 +/- 3.61 0.021% * 0.5148% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 28 16.67 +/- 1.55 0.018% * 0.2093% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 22.24 +/- 1.34 0.003% * 0.5576% (1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.30 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.59, residual support = 95.9: O HB3 ASN 28 - HD21 ASN 28 4.08 +/- 0.05 99.272% * 98.7125% (0.90 3.59 95.88) = 99.995% kept HG2 GLN 30 - HD21 ASN 28 9.34 +/- 0.36 0.713% * 0.6120% (1.00 0.02 8.23) = 0.004% QE LYS+ 121 - HD21 ASN 28 20.02 +/- 2.42 0.010% * 0.4454% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 21.67 +/- 1.23 0.005% * 0.2302% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.35 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.86, residual support = 13.0: QG2 VAL 24 - HD21 ASN 28 2.70 +/- 0.40 99.984% * 96.9100% (0.76 1.86 13.01) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 12.89 +/- 1.51 0.013% * 0.3401% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 19.77 +/- 0.94 0.001% * 1.2232% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 17.09 +/- 1.15 0.002% * 0.2104% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 26.53 +/- 1.38 0.000% * 1.3163% (0.97 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.81, residual support = 39.3: O HA TRP 27 - HN ASN 28 3.61 +/- 0.03 99.990% * 99.0731% (1.00 4.81 39.27) = 100.000% kept HA ALA 91 - HN ASN 28 18.71 +/- 1.09 0.006% * 0.3803% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 20.11 +/- 0.74 0.003% * 0.3299% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 24.61 +/- 0.85 0.001% * 0.2167% (0.53 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 13.0: HA VAL 24 - HN ASN 28 4.30 +/- 0.28 99.925% * 99.4013% (0.92 5.14 13.01) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.42 +/- 0.74 0.054% * 0.1723% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.25 +/- 0.59 0.014% * 0.1723% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.68 +/- 0.95 0.007% * 0.2542% (0.61 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.16 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.06, residual support = 39.3: HB2 TRP 27 - HN ASN 28 3.18 +/- 0.19 99.982% * 99.1994% (0.80 5.06 39.27) = 100.000% kept HA THR 77 - HN ASN 28 13.72 +/- 0.69 0.016% * 0.4088% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 20.31 +/- 0.72 0.002% * 0.3919% (0.80 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.44, residual support = 95.9: O HB2 ASN 28 - HN ASN 28 2.32 +/- 0.09 99.966% * 98.7911% (0.97 6.44 95.88) = 100.000% kept QE LYS+ 33 - HN ASN 28 10.35 +/- 1.70 0.022% * 0.2852% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.85 +/- 0.86 0.011% * 0.1929% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 18.98 +/- 2.70 0.000% * 0.2935% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 16.35 +/- 1.38 0.001% * 0.1193% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.93 +/- 1.19 0.000% * 0.3180% (1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 6.16, residual support = 95.9: O HB3 ASN 28 - HN ASN 28 3.52 +/- 0.03 96.854% * 99.2459% (0.90 6.16 95.88) = 99.988% kept HG2 GLN 30 - HN ASN 28 6.31 +/- 0.37 3.142% * 0.3584% (1.00 0.02 8.23) = 0.012% QE LYS+ 121 - HN ASN 28 21.11 +/- 2.51 0.003% * 0.2608% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 21.86 +/- 0.92 0.002% * 0.1348% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.444, support = 3.02, residual support = 21.7: HG3 GLU- 29 - HN ASN 28 4.85 +/- 0.63 67.501% * 45.1537% (0.20 4.10 31.31) = 64.738% kept HB2 GLU- 25 - HN ASN 28 5.51 +/- 0.20 31.843% * 52.1273% (0.90 1.04 4.08) = 35.256% kept HB2 MET 96 - HN ASN 28 11.21 +/- 0.79 0.505% * 0.3436% (0.31 0.02 0.02) = 0.004% QG GLN 17 - HN ASN 28 15.87 +/- 1.44 0.067% * 0.8915% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 16.79 +/- 0.50 0.040% * 0.8085% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 17.15 +/- 1.29 0.044% * 0.6753% (0.61 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 1 structures by 0.13 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.464, support = 3.44, residual support = 13.0: QG2 VAL 24 - HN ASN 28 3.92 +/- 0.22 85.509% * 60.2137% (0.45 3.63 13.01) = 90.232% kept QG1 VAL 24 - HN ASN 28 5.31 +/- 0.20 14.473% * 38.5144% (0.61 1.72 13.01) = 9.768% kept QG1 VAL 107 - HN ASN 28 17.38 +/- 0.65 0.012% * 0.6832% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 19.67 +/- 0.89 0.006% * 0.2284% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 27.72 +/- 1.32 0.001% * 0.3603% (0.49 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.154, support = 3.28, residual support = 3.2: QD1 LEU 73 - HN ASN 28 4.51 +/- 0.23 93.496% * 88.5948% (0.15 3.29 3.21) = 99.863% kept QD2 LEU 80 - HN ASN 28 8.55 +/- 3.47 5.717% * 1.5663% (0.45 0.02 0.02) = 0.108% QG1 VAL 83 - HN ASN 28 11.68 +/- 2.91 0.606% * 3.4859% (1.00 0.02 0.02) = 0.025% QG2 ILE 89 - HN ASN 28 15.89 +/- 1.12 0.058% * 1.9779% (0.57 0.02 0.02) = 0.001% QD1 LEU 104 - HN ASN 28 16.68 +/- 0.58 0.040% * 2.3998% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.08 +/- 0.44 0.069% * 0.5390% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 19.61 +/- 0.52 0.015% * 1.4363% (0.41 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.13, residual support = 21.1: HA VAL 24 - HN TRP 27 3.18 +/- 0.19 99.984% * 99.0537% (0.99 3.13 21.08) = 100.000% kept HA LYS+ 38 - HN TRP 27 16.91 +/- 0.49 0.004% * 0.4637% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 16.71 +/- 0.80 0.005% * 0.0782% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 17.88 +/- 0.56 0.003% * 0.1118% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.54 +/- 0.83 0.001% * 0.1971% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 20.33 +/- 0.71 0.002% * 0.0138% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 31.20 +/- 0.54 0.000% * 0.0573% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 29.94 +/- 0.75 0.000% * 0.0244% (0.04 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.22, residual support = 92.1: O HB2 TRP 27 - HN TRP 27 2.02 +/- 0.01 99.884% * 99.2991% (0.99 5.22 92.15) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.05 +/- 0.49 0.060% * 0.0470% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 7.21 +/- 0.48 0.053% * 0.0249% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.19 +/- 0.48 0.002% * 0.2018% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 19.23 +/- 0.42 0.000% * 0.3802% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 18.00 +/- 0.71 0.000% * 0.0470% (0.12 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 4.93, residual support = 92.1: O HB3 TRP 27 - HN TRP 27 3.12 +/- 0.08 99.962% * 98.6181% (0.99 4.93 92.15) = 100.000% kept HB2 PHE 97 - HN TRP 27 17.29 +/- 0.66 0.004% * 0.3957% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 16.95 +/- 0.96 0.004% * 0.2449% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 16.53 +/- 0.72 0.005% * 0.1660% (0.41 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 17.72 +/- 0.70 0.003% * 0.2124% (0.53 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 17.97 +/- 1.75 0.004% * 0.1123% (0.28 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 91 15.75 +/- 1.18 0.007% * 0.0303% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.70 +/- 1.62 0.003% * 0.0546% (0.14 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 18.05 +/- 0.87 0.003% * 0.0494% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 16.62 +/- 0.67 0.005% * 0.0205% (0.05 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 21.24 +/- 0.49 0.001% * 0.0489% (0.12 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 25.84 +/- 0.76 0.000% * 0.0262% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 25.28 +/- 1.28 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 31.18 +/- 2.35 0.000% * 0.0139% (0.03 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.02 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 3.58 +/- 0.41 99.913% * 96.3510% (0.53 0.75 1.50) = 99.998% kept HG2 MET 96 - HN TRP 27 12.89 +/- 1.20 0.073% * 2.9649% (0.61 0.02 0.02) = 0.002% HG2 MET 96 - HN ALA 91 18.25 +/- 0.62 0.007% * 0.3663% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 17.99 +/- 0.68 0.007% * 0.3178% (0.07 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.42, residual support = 22.1: QG2 THR 26 - HN TRP 27 2.88 +/- 0.25 99.897% * 97.5722% (0.98 4.42 22.09) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 10.23 +/- 0.41 0.060% * 0.3608% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 12.74 +/- 0.46 0.016% * 0.0789% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.32 +/- 1.21 0.001% * 0.4496% (1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 16.85 +/- 0.83 0.003% * 0.0892% (0.20 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 21.89 +/- 0.93 0.001% * 0.3444% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 23.49 +/- 1.81 0.000% * 0.4496% (1.00 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 19.15 +/- 0.79 0.001% * 0.1253% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 16.61 +/- 0.42 0.003% * 0.0446% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 17.44 +/- 0.52 0.002% * 0.0546% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 14.73 +/- 1.17 0.008% * 0.0098% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 15.08 +/- 0.30 0.005% * 0.0110% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 22.93 +/- 1.16 0.000% * 0.1253% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 23.16 +/- 0.76 0.000% * 0.0892% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 24.30 +/- 0.61 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 24.54 +/- 1.00 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 24.77 +/- 1.30 0.000% * 0.0426% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 25.19 +/- 0.57 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 26.25 +/- 0.47 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 26.80 +/- 0.62 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.997, support = 3.5, residual support = 29.1: QD1 LEU 73 - HN TRP 27 4.11 +/- 0.31 89.783% * 97.4370% (1.00 3.51 29.12) = 99.961% kept QD2 LEU 80 - HN TRP 27 7.48 +/- 3.05 7.562% * 0.4257% (0.76 0.02 0.02) = 0.037% QG2 VAL 41 - HN TRP 27 8.44 +/- 0.69 1.340% * 0.0754% (0.14 0.02 0.02) = 0.001% QG1 VAL 83 - HN TRP 27 11.34 +/- 2.32 0.363% * 0.0860% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HN TRP 27 14.69 +/- 0.48 0.045% * 0.5559% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.02 +/- 0.42 0.264% * 0.0526% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.22 +/- 0.60 0.025% * 0.3379% (0.61 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 9.99 +/- 0.42 0.482% * 0.0106% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.54 +/- 0.56 0.016% * 0.2931% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 19.01 +/- 0.48 0.010% * 0.4461% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 16.06 +/- 1.06 0.031% * 0.0687% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 15.77 +/- 0.79 0.032% * 0.0551% (0.10 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 16.44 +/- 0.44 0.024% * 0.0687% (0.12 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 18.80 +/- 0.56 0.010% * 0.0418% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 23.13 +/- 0.32 0.003% * 0.0362% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 18.71 +/- 0.58 0.011% * 0.0093% (0.02 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.23 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.763, residual support = 2.97: QG2 VAL 75 - HN TRP 27 4.64 +/- 0.23 99.114% * 96.6835% (0.95 0.76 2.97) = 99.985% kept QG2 VAL 42 - HN TRP 27 11.77 +/- 1.01 0.503% * 2.6731% (1.00 0.02 0.02) = 0.014% QG2 VAL 75 - HN ALA 91 12.09 +/- 0.44 0.350% * 0.3131% (0.12 0.02 0.02) = 0.001% QG2 VAL 42 - HN ALA 91 17.86 +/- 0.67 0.033% * 0.3303% (0.12 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 2 structures by 0.28 A, kept. Peak 1138 (4.49, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.992, support = 0.0199, residual support = 91.6: HA TRP 27 - HE1 TRP 27 6.21 +/- 0.20 99.349% * 30.5528% (1.00 0.02 92.15) = 99.441% kept HA VAL 107 - HE1 TRP 27 16.49 +/- 1.19 0.337% * 25.5766% (0.84 0.02 0.02) = 0.282% HA ALA 91 - HE1 TRP 27 17.36 +/- 1.57 0.267% * 28.9660% (0.95 0.02 0.02) = 0.254% HA PRO 52 - HE1 TRP 27 22.85 +/- 1.57 0.047% * 14.9047% (0.49 0.02 0.02) = 0.023% Distance limit 4.73 A violated in 20 structures by 1.47 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 0.0199, residual support = 25.8: QD1 LEU 73 - HE1 TRP 27 4.82 +/- 0.39 88.200% * 16.4274% (0.87 0.02 29.12) = 88.429% kept QD2 LEU 80 - HE1 TRP 27 8.82 +/- 4.10 8.570% * 18.7705% (0.99 0.02 0.02) = 9.818% kept QG1 VAL 83 - HE1 TRP 27 10.34 +/- 4.00 2.665% * 7.7857% (0.41 0.02 0.02) = 1.266% kept QD1 LEU 63 - HE1 TRP 27 13.28 +/- 0.63 0.234% * 16.4274% (0.87 0.02 0.02) = 0.234% QD1 LEU 104 - HE1 TRP 27 14.13 +/- 0.81 0.160% * 16.4274% (0.87 0.02 0.02) = 0.161% QD2 LEU 115 - HE1 TRP 27 17.50 +/- 0.90 0.044% * 18.8960% (1.00 0.02 0.02) = 0.051% QD2 LEU 63 - HE1 TRP 27 14.70 +/- 0.77 0.127% * 5.2655% (0.28 0.02 0.02) = 0.041% Distance limit 4.34 A violated in 6 structures by 0.41 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 1.78, residual support = 16.7: QD2 LEU 31 - HE1 TRP 27 3.43 +/- 0.60 78.772% * 55.9190% (0.31 2.05 18.57) = 82.478% kept QG2 VAL 43 - HE1 TRP 27 4.93 +/- 0.86 21.228% * 44.0810% (0.99 0.50 7.79) = 17.522% kept Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.6, residual support = 28.9: HB2 GLU- 25 - HN THR 26 2.68 +/- 0.14 96.912% * 98.9603% (0.90 5.60 28.91) = 99.997% kept HG3 GLU- 29 - HN THR 26 5.04 +/- 0.71 3.079% * 0.0779% (0.20 0.02 1.94) = 0.003% QG GLN 17 - HN THR 26 16.12 +/- 1.38 0.003% * 0.3154% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 13.98 +/- 0.86 0.006% * 0.1216% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.11 +/- 0.68 0.001% * 0.2860% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 20.49 +/- 1.60 0.001% * 0.2389% (0.61 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.27, residual support = 28.9: HB3 GLU- 25 - HN THR 26 3.23 +/- 0.19 99.201% * 95.5095% (0.57 5.27 28.91) = 99.996% kept HG3 GLN 30 - HN THR 26 8.28 +/- 0.76 0.496% * 0.5347% (0.84 0.02 4.69) = 0.003% HB2 GLN 30 - HN THR 26 9.26 +/- 0.30 0.195% * 0.3368% (0.53 0.02 4.69) = 0.001% HB ILE 19 - HN THR 26 10.52 +/- 0.49 0.091% * 0.1267% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.84 +/- 0.86 0.006% * 0.4892% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.19 +/- 0.34 0.005% * 0.4892% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.44 +/- 1.13 0.001% * 0.3883% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.46 +/- 1.01 0.001% * 0.6387% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 19.94 +/- 1.08 0.002% * 0.1976% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 26.93 +/- 0.93 0.000% * 0.5347% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 23.15 +/- 0.97 0.001% * 0.1596% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 26.85 +/- 0.80 0.000% * 0.3368% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 25.42 +/- 1.15 0.000% * 0.1596% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.80 +/- 0.69 0.001% * 0.0988% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 35.7: QG2 THR 26 - HN THR 26 3.39 +/- 0.11 99.938% * 98.0841% (0.95 4.46 35.74) = 100.000% kept HB2 LYS+ 74 - HN THR 26 11.93 +/- 0.48 0.055% * 0.4611% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.31 +/- 0.84 0.003% * 0.2086% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 22.29 +/- 1.24 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 26.04 +/- 1.83 0.001% * 0.3886% (0.84 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 23.89 +/- 0.99 0.001% * 0.2086% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 25.28 +/- 0.65 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 25.92 +/- 1.03 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.614, support = 0.0195, residual support = 0.0195: HB2 LEU 31 - HN THR 26 9.05 +/- 0.59 61.443% * 11.0578% (0.69 0.02 0.02) = 68.302% kept HB3 LEU 80 - HN THR 26 11.26 +/- 2.05 22.604% * 8.4695% (0.53 0.02 0.02) = 19.246% kept QG2 THR 77 - HN THR 26 12.53 +/- 0.77 9.895% * 7.8357% (0.49 0.02 0.02) = 7.794% kept HB3 ASP- 44 - HN THR 26 14.56 +/- 1.03 3.908% * 4.9686% (0.31 0.02 0.02) = 1.952% kept HG2 LYS+ 38 - HN THR 26 19.94 +/- 1.24 0.598% * 16.0623% (1.00 0.02 0.02) = 0.965% QB ALA 88 - HN THR 26 20.13 +/- 1.08 0.544% * 13.9639% (0.87 0.02 0.02) = 0.764% HG2 LYS+ 99 - HN THR 26 22.01 +/- 0.81 0.309% * 15.5357% (0.97 0.02 0.02) = 0.482% HB2 LEU 63 - HN THR 26 20.32 +/- 0.98 0.501% * 6.6181% (0.41 0.02 0.02) = 0.333% HG2 LYS+ 111 - HN THR 26 26.19 +/- 0.97 0.107% * 12.3026% (0.76 0.02 0.02) = 0.133% QB ALA 124 - HN THR 26 26.90 +/- 1.27 0.092% * 3.1858% (0.20 0.02 0.02) = 0.029% Distance limit 4.45 A violated in 20 structures by 3.89 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 = 36.4: O HA VAL 24 - HN GLU- 25 3.57 +/- 0.03 99.993% * 99.4540% (0.92 5.64 36.38) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.12 +/- 0.69 0.003% * 0.1571% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 20.99 +/- 0.80 0.002% * 0.1571% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.36 +/- 1.04 0.001% * 0.2318% (0.61 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 6.13, residual support = 126.9: O HB2 GLU- 25 - HN GLU- 25 2.73 +/- 0.46 99.295% * 98.5822% (0.61 6.13 126.89) = 99.999% kept HG3 GLU- 29 - HN GLU- 25 7.02 +/- 0.86 0.509% * 0.2376% (0.45 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLU- 25 8.80 +/- 0.89 0.192% * 0.0818% (0.15 0.02 0.02) = 0.000% QG GLN 17 - HN GLU- 25 18.06 +/- 1.37 0.002% * 0.2579% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 21.83 +/- 1.41 0.001% * 0.4753% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 20.45 +/- 0.86 0.001% * 0.2179% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 20.04 +/- 1.25 0.001% * 0.1473% (0.28 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.02 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.92, residual support = 126.9: O HB3 GLU- 25 - HN GLU- 25 2.53 +/- 0.65 99.893% * 95.9832% (0.57 5.92 126.89) = 100.000% kept HG3 GLN 30 - HN GLU- 25 10.63 +/- 0.77 0.053% * 0.4783% (0.84 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLU- 25 11.20 +/- 0.35 0.031% * 0.3013% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 12.42 +/- 0.54 0.018% * 0.1133% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.86 +/- 0.93 0.001% * 0.4376% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.24 +/- 0.36 0.001% * 0.4376% (0.76 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 18.75 +/- 1.37 0.001% * 0.1767% (0.31 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 22.14 +/- 1.14 0.001% * 0.3473% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.29 +/- 1.01 0.000% * 0.5713% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 26.12 +/- 1.26 0.000% * 0.4783% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 22.55 +/- 1.25 0.000% * 0.1428% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 27.12 +/- 1.08 0.000% * 0.3013% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 25.34 +/- 1.29 0.000% * 0.1428% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 26.51 +/- 0.87 0.000% * 0.0883% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.34, residual support = 6.45: QG2 THR 23 - HN GLU- 25 4.06 +/- 0.29 99.633% * 98.6469% (0.73 3.34 6.45) = 99.998% kept QG2 THR 77 - HN GLU- 25 11.67 +/- 1.01 0.195% * 0.5901% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.36 +/- 0.45 0.133% * 0.3050% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 16.31 +/- 0.89 0.025% * 0.1809% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 18.30 +/- 1.19 0.014% * 0.2772% (0.34 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.02 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.78, residual support = 36.4: QG2 VAL 24 - HN GLU- 25 3.38 +/- 0.41 99.994% * 99.2715% (0.97 4.78 36.38) = 100.000% kept QG1 VAL 107 - HN GLU- 25 18.98 +/- 1.03 0.004% * 0.1617% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HN GLU- 25 22.20 +/- 0.97 0.001% * 0.3737% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 28.06 +/- 1.81 0.000% * 0.1931% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 126.9: HG2 GLU- 25 - HN GLU- 25 3.89 +/- 0.36 99.977% * 99.4378% (0.97 5.34 126.89) = 100.000% kept HB3 PHE 95 - HN GLU- 25 18.22 +/- 1.05 0.012% * 0.1880% (0.49 0.02 0.02) = 0.000% HB3 TRP 87 - HN GLU- 25 19.35 +/- 1.18 0.009% * 0.1192% (0.31 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 29.12 +/- 1.13 0.001% * 0.1588% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 29.99 +/- 0.96 0.001% * 0.0963% (0.25 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.34, residual support = 65.6: O HA VAL 24 - HN VAL 24 2.77 +/- 0.04 99.998% * 99.2918% (0.92 4.34 65.58) = 100.000% kept HA ALA 61 - HN VAL 24 19.52 +/- 1.06 0.001% * 0.2038% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 20.93 +/- 0.95 0.001% * 0.2038% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 24.92 +/- 1.37 0.000% * 0.3006% (0.61 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.68, residual support = 65.6: O HB VAL 24 - HN VAL 24 2.53 +/- 0.31 98.637% * 98.7874% (0.95 4.68 65.58) = 99.999% kept HB3 GLU- 79 - HN VAL 24 6.18 +/- 2.22 1.355% * 0.0688% (0.15 0.02 0.02) = 0.001% QB GLN 32 - HN VAL 24 12.88 +/- 0.51 0.007% * 0.4001% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 22.94 +/- 1.35 0.000% * 0.4373% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 24.95 +/- 1.17 0.000% * 0.3064% (0.69 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.44, residual support = 25.7: QG2 THR 23 - HN VAL 24 3.82 +/- 0.27 99.095% * 99.1633% (0.73 5.44 25.66) = 99.997% kept QG2 THR 77 - HN VAL 24 9.59 +/- 1.02 0.760% * 0.3649% (0.73 0.02 0.02) = 0.003% QB ALA 34 - HN VAL 24 12.87 +/- 0.69 0.082% * 0.1886% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 14.49 +/- 1.04 0.045% * 0.1119% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 16.55 +/- 1.21 0.018% * 0.1714% (0.34 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 4.11, residual support = 65.6: QG1 VAL 24 - HN VAL 24 2.07 +/- 0.38 93.539% * 77.1703% (0.90 4.09 65.58) = 98.079% kept QG2 VAL 24 - HN VAL 24 3.60 +/- 0.20 6.458% * 21.8982% (0.20 5.26 65.58) = 1.921% kept HB3 LEU 31 - HN VAL 24 12.30 +/- 0.74 0.003% * 0.0937% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 17.67 +/- 1.30 0.000% * 0.4173% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 26.74 +/- 1.86 0.000% * 0.3371% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 23.69 +/- 1.47 0.000% * 0.0833% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.779, support = 1.43, residual support = 5.1: QD2 LEU 80 - HN VAL 24 4.42 +/- 3.46 84.194% * 68.9044% (0.76 1.50 5.46) = 93.478% kept QD1 LEU 73 - HN VAL 24 6.89 +/- 0.81 14.859% * 27.2237% (1.00 0.45 0.02) = 6.518% kept QG2 VAL 41 - HN VAL 24 11.09 +/- 1.05 0.525% * 0.1627% (0.14 0.02 0.02) = 0.001% QG1 VAL 83 - HN VAL 24 8.64 +/- 2.23 0.343% * 0.1855% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HN VAL 24 16.01 +/- 1.06 0.040% * 1.1995% (1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HN VAL 24 17.89 +/- 1.10 0.018% * 0.7291% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 19.47 +/- 1.05 0.011% * 0.9626% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 19.67 +/- 1.22 0.011% * 0.6325% (0.53 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 3 structures by 0.22 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.1, residual support = 23.5: HB2 HIS 22 - HN THR 23 4.48 +/- 0.07 99.978% * 99.6173% (0.99 5.10 23.50) = 100.000% kept HA LEU 63 - HN THR 23 20.57 +/- 0.67 0.011% * 0.3293% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 20.92 +/- 1.74 0.011% * 0.0534% (0.14 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.08 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.73, residual support = 23.5: HB3 HIS 22 - HN THR 23 3.76 +/- 0.22 99.985% * 99.7226% (0.76 5.73 23.50) = 100.000% kept HB2 PHE 95 - HN THR 23 17.19 +/- 0.73 0.012% * 0.0901% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 22.14 +/- 1.52 0.003% * 0.1873% (0.41 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.0, residual support = 4.49: HB3 CYS 21 - HN THR 23 3.15 +/- 0.60 100.000% *100.0000% (1.00 2.00 4.49) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.09, residual support = 14.2: QG2 THR 26 - HN THR 23 3.35 +/- 0.32 99.610% * 94.9031% (0.73 2.09 14.21) = 99.995% kept HB2 LYS+ 74 - HN THR 23 8.78 +/- 0.49 0.379% * 1.1814% (0.95 0.02 0.02) = 0.005% HB3 LEU 40 - HN THR 23 19.24 +/- 0.98 0.003% * 0.9069% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 19.79 +/- 1.37 0.003% * 0.8079% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 23.37 +/- 1.04 0.001% * 0.6079% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 24.81 +/- 1.79 0.001% * 0.7070% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 23.92 +/- 0.56 0.001% * 0.6079% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.01 +/- 1.10 0.002% * 0.2780% (0.22 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.8, residual support = 19.3: QG2 THR 23 - HN THR 23 3.24 +/- 0.47 99.808% * 97.7234% (0.41 4.80 19.31) = 99.999% kept QG2 THR 77 - HN THR 23 9.97 +/- 0.66 0.139% * 0.9563% (0.97 0.02 0.02) = 0.001% QB ALA 34 - HN THR 23 12.19 +/- 0.59 0.047% * 0.1529% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN THR 23 18.45 +/- 0.91 0.004% * 0.6410% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.51 +/- 1.76 0.002% * 0.3058% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 22.54 +/- 0.81 0.001% * 0.2206% (0.22 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.437, support = 0.0198, residual support = 0.0198: QD1 LEU 73 - HN THR 23 5.94 +/- 0.47 46.022% * 13.1068% (0.53 0.02 0.02) = 65.282% kept QD2 LEU 80 - HN THR 23 6.47 +/- 2.06 46.226% * 4.9301% (0.20 0.02 0.02) = 24.665% kept QD1 LEU 80 - HN THR 23 8.84 +/- 2.13 5.992% * 11.1688% (0.45 0.02 0.02) = 7.243% kept QG2 VAL 41 - HN THR 23 11.00 +/- 0.64 1.050% * 16.1157% (0.65 0.02 0.02) = 1.831% kept QD2 LEU 98 - HN THR 23 12.76 +/- 0.96 0.445% * 11.1688% (0.45 0.02 0.02) = 0.538% QD1 LEU 63 - HN THR 23 15.12 +/- 0.53 0.149% * 13.1068% (0.53 0.02 0.02) = 0.211% QD2 LEU 63 - HN THR 23 16.88 +/- 0.62 0.077% * 24.8567% (1.00 0.02 0.02) = 0.206% QD2 LEU 115 - HN THR 23 18.85 +/- 0.56 0.040% * 5.5463% (0.22 0.02 0.02) = 0.024% Distance limit 3.76 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.45, residual support = 33.2: O HB3 HIS 22 - HN HIS 22 2.60 +/- 0.08 100.000% * 99.5726% (0.98 3.45 33.21) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 21.73 +/- 1.50 0.000% * 0.4274% (0.73 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 6.45, residual support = 160.3: HG3 ARG+ 54 - HN ARG+ 54 3.56 +/- 0.53 68.088% * 94.9649% (0.26 6.47 160.87) = 99.631% kept QB ALA 57 - HN ARG+ 54 4.26 +/- 0.34 29.172% * 0.8068% (0.72 0.02 0.02) = 0.363% QB ALA 57 - HN ASP- 62 6.31 +/- 0.17 2.373% * 0.1510% (0.14 0.02 0.02) = 0.006% HD2 LYS+ 74 - HN ARG+ 54 11.55 +/- 0.72 0.068% * 0.4733% (0.42 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 10.05 +/- 0.53 0.169% * 0.0886% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.74 +/- 0.63 0.015% * 0.8454% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 11.89 +/- 1.16 0.066% * 0.1936% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.15 +/- 1.16 0.037% * 0.0549% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 22.33 +/- 1.07 0.001% * 1.0348% (0.93 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.32 +/- 1.65 0.005% * 0.1936% (0.17 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 24.42 +/- 1.15 0.001% * 1.0348% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.97 +/- 0.33 0.005% * 0.1582% (0.14 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.38, residual support = 28.0: O HB2 CYS 21 - HN CYS 21 2.60 +/- 0.37 99.934% * 99.3964% (0.90 3.38 28.02) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.17 +/- 0.25 0.039% * 0.1149% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.34 +/- 0.87 0.023% * 0.0640% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 15.13 +/- 0.48 0.003% * 0.0363% (0.06 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.14 +/- 0.40 0.000% * 0.2025% (0.31 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 20.67 +/- 0.96 0.000% * 0.1859% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.32, residual support = 28.0: O HB3 CYS 21 - HN CYS 21 3.52 +/- 0.16 99.937% * 98.9064% (0.53 3.32 28.02) = 100.000% kept HG2 MET 96 - HN CYS 21 13.77 +/- 0.78 0.030% * 0.6878% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 13.70 +/- 0.58 0.031% * 0.2173% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 21.83 +/- 0.84 0.002% * 0.1885% (0.17 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.277, support = 0.019, residual support = 0.227: HG LEU 123 - HN ILE 119 6.66 +/- 0.90 53.282% * 3.5886% (0.32 0.02 0.32) = 69.830% kept HB3 ASP- 105 - HN ILE 119 7.38 +/- 0.35 28.573% * 1.1101% (0.10 0.02 0.02) = 11.584% kept QB LYS+ 66 - HN ILE 119 8.74 +/- 0.72 11.203% * 2.1815% (0.19 0.02 0.02) = 8.925% kept HB VAL 41 - HN CYS 21 13.06 +/- 0.62 0.915% * 9.1141% (0.80 0.02 0.02) = 3.046% kept QB LYS+ 33 - HN CYS 21 11.70 +/- 0.57 1.788% * 2.5341% (0.22 0.02 0.02) = 1.655% kept HG12 ILE 103 - HN CYS 21 17.06 +/- 0.56 0.178% * 10.5070% (0.92 0.02 0.02) = 0.684% HB3 PRO 52 - HN CYS 21 17.94 +/- 0.84 0.131% * 11.3569% (1.00 0.02 0.02) = 0.545% HG12 ILE 103 - HN ILE 119 14.72 +/- 0.45 0.440% * 3.3201% (0.29 0.02 0.02) = 0.533% QB LYS+ 66 - HN CYS 21 16.61 +/- 0.36 0.205% * 6.9036% (0.61 0.02 0.02) = 0.518% HB3 PRO 52 - HN ILE 119 15.97 +/- 1.07 0.275% * 3.5886% (0.32 0.02 0.02) = 0.361% HG2 PRO 93 - HN CYS 21 16.16 +/- 0.68 0.244% * 3.8825% (0.34 0.02 0.02) = 0.346% HG2 PRO 93 - HN ILE 119 13.53 +/- 0.42 0.717% * 1.2268% (0.11 0.02 0.02) = 0.321% HG2 ARG+ 54 - HN CYS 21 16.93 +/- 1.25 0.200% * 3.8825% (0.34 0.02 0.02) = 0.283% HB VAL 41 - HN ILE 119 16.32 +/- 1.12 0.246% * 2.8799% (0.25 0.02 0.02) = 0.259% HB ILE 103 - HN ILE 119 15.30 +/- 0.35 0.344% * 1.3499% (0.12 0.02 0.02) = 0.170% HG LEU 123 - HN CYS 21 22.28 +/- 1.25 0.035% * 11.3569% (1.00 0.02 0.02) = 0.145% HG3 PRO 68 - HN ILE 119 16.29 +/- 1.10 0.260% * 1.4786% (0.13 0.02 0.02) = 0.140% HG3 PRO 68 - HN CYS 21 19.45 +/- 0.57 0.081% * 4.6793% (0.41 0.02 0.02) = 0.139% HB ILE 103 - HN CYS 21 19.58 +/- 0.56 0.078% * 4.2718% (0.38 0.02 0.02) = 0.121% HB3 ASP- 105 - HN CYS 21 19.27 +/- 0.45 0.085% * 3.5131% (0.31 0.02 0.02) = 0.109% QB LYS+ 102 - HN ILE 119 15.38 +/- 0.45 0.326% * 0.6299% (0.06 0.02 0.02) = 0.075% HB3 GLN 90 - HN CYS 21 18.91 +/- 1.01 0.102% * 1.9934% (0.18 0.02 0.02) = 0.074% HG2 ARG+ 54 - HN ILE 119 17.58 +/- 0.84 0.151% * 1.2268% (0.11 0.02 0.02) = 0.068% QB LYS+ 102 - HN CYS 21 19.89 +/- 0.48 0.070% * 1.9934% (0.18 0.02 0.02) = 0.051% QB LYS+ 33 - HN ILE 119 21.12 +/- 0.71 0.051% * 0.8007% (0.07 0.02 0.02) = 0.015% HB3 GLN 90 - HN ILE 119 24.39 +/- 0.70 0.020% * 0.6299% (0.06 0.02 0.02) = 0.005% Distance limit 3.52 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.591, support = 5.06, residual support = 115.8: QB ALA 20 - HN CYS 21 3.51 +/- 0.04 47.625% * 56.6632% (0.80 3.65 14.64) = 57.335% kept HG13 ILE 119 - HN ILE 119 3.57 +/- 0.77 48.177% * 41.6778% (0.31 6.95 251.88) = 42.661% kept QG2 VAL 107 - HN ILE 119 5.78 +/- 0.23 2.621% * 0.0272% (0.07 0.02 0.02) = 0.002% HG2 LYS+ 121 - HN ILE 119 6.82 +/- 0.65 1.002% * 0.0503% (0.13 0.02 0.59) = 0.001% QG1 VAL 24 - HN CYS 21 8.69 +/- 0.69 0.240% * 0.1195% (0.31 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN ILE 119 8.83 +/- 1.36 0.297% * 0.0503% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 13.08 +/- 0.73 0.020% * 0.3737% (0.97 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.47 +/- 0.88 0.002% * 0.3796% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.47 +/- 0.39 0.010% * 0.0862% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.40 +/- 0.64 0.002% * 0.0980% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.44 +/- 1.13 0.001% * 0.1592% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.63 +/- 0.85 0.001% * 0.1181% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 22.63 +/- 1.40 0.001% * 0.1592% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 20.74 +/- 1.87 0.001% * 0.0378% (0.10 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.548, support = 1.68, residual support = 6.73: QD2 LEU 73 - HN CYS 21 4.71 +/- 0.21 52.615% * 76.0959% (0.57 1.73 7.07) = 95.213% kept QD1 ILE 19 - HN CYS 21 6.21 +/- 0.40 11.371% * 15.2111% (0.22 0.88 0.02) = 4.113% kept QG2 VAL 18 - HN CYS 21 6.46 +/- 0.97 11.166% * 1.0067% (0.65 0.02 0.02) = 0.267% QG2 THR 46 - HN CYS 21 6.18 +/- 0.53 11.839% * 0.8187% (0.53 0.02 0.02) = 0.230% QG1 VAL 43 - HN CYS 21 7.58 +/- 0.80 3.968% * 1.3499% (0.87 0.02 0.02) = 0.127% QD1 ILE 56 - HN ILE 119 6.52 +/- 0.34 7.986% * 0.1518% (0.10 0.02 0.02) = 0.029% HG LEU 31 - HN CYS 21 11.13 +/- 0.82 0.332% * 1.1300% (0.73 0.02 0.02) = 0.009% QG1 VAL 41 - HN CYS 21 12.21 +/- 0.31 0.174% * 1.5253% (0.98 0.02 0.02) = 0.006% QG1 VAL 43 - HN ILE 119 13.07 +/- 0.63 0.123% * 0.4265% (0.27 0.02 0.02) = 0.001% QG2 VAL 18 - HN ILE 119 12.67 +/- 1.00 0.158% * 0.3181% (0.20 0.02 0.02) = 0.001% QD1 ILE 56 - HN CYS 21 14.07 +/- 0.39 0.074% * 0.4803% (0.31 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 119 14.15 +/- 0.47 0.074% * 0.4820% (0.31 0.02 0.02) = 0.001% QD2 LEU 73 - HN ILE 119 14.92 +/- 0.68 0.054% * 0.2784% (0.18 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 119 15.71 +/- 0.59 0.039% * 0.2587% (0.17 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 119 20.18 +/- 1.15 0.009% * 0.3571% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 119 17.82 +/- 0.73 0.018% * 0.1095% (0.07 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.23 A, kept. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.349, support = 4.06, residual support = 8.01: QD1 LEU 73 - HN CYS 21 5.09 +/- 0.34 11.775% * 84.0271% (0.53 4.30 7.07) = 60.849% kept QD2 LEU 115 - HN ILE 119 3.83 +/- 0.65 60.068% * 10.0896% (0.07 3.86 9.95) = 37.272% kept QD1 LEU 63 - HN ILE 119 5.21 +/- 0.53 10.434% * 2.5263% (0.17 0.41 0.02) = 1.621% kept QD2 LEU 63 - HN ILE 119 4.90 +/- 0.78 16.594% * 0.2342% (0.32 0.02 0.02) = 0.239% QG2 VAL 41 - HN CYS 21 9.88 +/- 0.39 0.188% * 0.4805% (0.65 0.02 0.02) = 0.006% QD2 LEU 80 - HN CYS 21 8.81 +/- 1.46 0.508% * 0.1470% (0.20 0.02 0.02) = 0.005% QD1 LEU 80 - HN CYS 21 11.02 +/- 1.85 0.185% * 0.3330% (0.45 0.02 0.02) = 0.004% QD1 LEU 63 - HN CYS 21 11.77 +/- 0.47 0.066% * 0.3908% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 13.46 +/- 0.56 0.030% * 0.7411% (1.00 0.02 0.02) = 0.001% QD2 LEU 98 - HN CYS 21 11.95 +/- 0.76 0.064% * 0.3330% (0.45 0.02 0.02) = 0.001% QD2 LEU 98 - HN ILE 119 13.26 +/- 1.13 0.037% * 0.1052% (0.14 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 119 14.04 +/- 0.57 0.023% * 0.1518% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 15.62 +/- 0.63 0.012% * 0.1654% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 15.92 +/- 0.64 0.010% * 0.1235% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 21.40 +/- 2.67 0.002% * 0.1052% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.86 +/- 1.96 0.002% * 0.0464% (0.06 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.284, support = 5.66, residual support = 38.0: HN THR 118 - HN ILE 119 2.56 +/- 0.13 96.783% * 52.9061% (0.28 5.74 38.65) = 97.429% kept HN GLN 116 - HN ILE 119 4.60 +/- 0.10 2.991% * 45.1575% (0.53 2.59 14.38) = 2.570% kept HN GLU- 114 - HN ILE 119 7.68 +/- 0.24 0.143% * 0.6269% (0.95 0.02 0.02) = 0.002% HN PHE 60 - HN ILE 119 8.67 +/- 0.42 0.069% * 0.0897% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 14.91 +/- 0.53 0.003% * 0.6269% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 12.68 +/- 0.25 0.007% * 0.1981% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.43 +/- 0.41 0.005% * 0.0283% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.43 +/- 0.45 0.000% * 0.1981% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.54 +/- 0.47 0.000% * 0.1102% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.11 +/- 0.55 0.000% * 0.0582% (0.09 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.359, support = 2.82, residual support = 18.0: QE PHE 59 - HN ILE 119 3.30 +/- 0.52 92.834% * 24.7289% (0.22 3.00 20.17) = 82.411% kept HN HIS 122 - HN ILE 119 5.34 +/- 0.11 6.667% * 73.4615% (1.00 1.99 7.82) = 17.582% kept HN PHE 59 - HN ILE 119 8.40 +/- 0.26 0.457% * 0.4192% (0.57 0.02 20.17) = 0.007% QE PHE 59 - HN CYS 21 14.25 +/- 1.82 0.029% * 0.0521% (0.07 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.07 +/- 0.52 0.009% * 0.1325% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.84 +/- 0.46 0.002% * 0.2335% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 27.77 +/- 3.74 0.000% * 0.7388% (1.00 0.02 0.02) = 0.000% HH2 TRP 87 - HN CYS 21 23.75 +/- 0.79 0.001% * 0.2335% (0.32 0.02 0.02) = 0.000% Distance limit 4.01 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 = 14.6: HN ALA 20 - HN CYS 21 4.31 +/- 0.05 99.993% * 99.7794% (0.95 2.86 14.64) = 100.000% kept HN ALA 20 - HN ILE 119 21.32 +/- 0.58 0.007% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 48.9: T HN ALA 120 - HN ILE 119 2.74 +/- 0.09 96.372% * 99.4047% (1.00 10.00 5.92 48.92) = 99.997% kept HE21 GLN 116 - HN ILE 119 4.95 +/- 0.57 3.414% * 0.0796% (0.80 1.00 0.02 14.38) = 0.003% HN ALA 124 - HN ILE 119 7.91 +/- 0.59 0.184% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HN ALA 57 - HN ILE 119 11.93 +/- 0.29 0.015% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.41 +/- 0.44 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.19 +/- 0.70 0.003% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 13.11 +/- 1.31 0.010% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 21.44 +/- 0.91 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 23.83 +/- 0.93 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 20.86 +/- 1.77 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 27.44 +/- 0.99 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 24.93 +/- 0.96 0.000% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.39, residual support = 38.7: HB THR 118 - HN ILE 119 3.17 +/- 0.16 99.962% * 98.0792% (0.98 5.39 38.65) = 100.000% kept QB SER 13 - HN CYS 21 16.13 +/- 1.97 0.011% * 0.0852% (0.23 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.88 +/- 0.62 0.002% * 0.2838% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.54 +/- 1.30 0.006% * 0.1052% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 16.22 +/- 1.47 0.007% * 0.0897% (0.24 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 22.13 +/- 0.61 0.001% * 0.3330% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 16.81 +/- 1.42 0.005% * 0.0482% (0.13 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.12 +/- 0.60 0.002% * 0.1150% (0.31 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 19.31 +/- 0.78 0.002% * 0.1052% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 24.49 +/- 0.97 0.000% * 0.3330% (0.90 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 23.79 +/- 0.87 0.001% * 0.2696% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 28.44 +/- 2.22 0.000% * 0.1527% (0.41 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.02 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.64, residual support = 251.9: HG12 ILE 119 - HN ILE 119 2.94 +/- 0.47 98.203% * 97.6713% (0.90 7.64 251.88) = 99.999% kept HB2 ASP- 44 - HN CYS 21 7.58 +/- 0.67 0.494% * 0.0808% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.05 +/- 0.45 0.342% * 0.0870% (0.30 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 7.02 +/- 0.38 0.743% * 0.0386% (0.14 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.95 +/- 0.73 0.105% * 0.0474% (0.17 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 13.07 +/- 0.84 0.019% * 0.2557% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 12.30 +/- 2.08 0.040% * 0.0832% (0.29 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.98 +/- 0.63 0.012% * 0.2752% (0.97 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.94 +/- 0.90 0.023% * 0.0721% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.72 +/- 1.29 0.002% * 0.2283% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 17.69 +/- 0.88 0.003% * 0.0893% (0.31 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 19.31 +/- 1.32 0.002% * 0.1172% (0.41 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 18.69 +/- 0.84 0.002% * 0.0808% (0.28 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.39 +/- 1.35 0.001% * 0.2632% (0.92 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 23.45 +/- 0.84 0.001% * 0.2826% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 17.24 +/- 0.93 0.004% * 0.0370% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 20.26 +/- 3.05 0.002% * 0.0307% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 26.10 +/- 0.74 0.000% * 0.1500% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.16 +/- 0.44 0.002% * 0.0122% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 28.57 +/- 1.62 0.000% * 0.0973% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 2 structures by 0.11 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.54, residual support = 251.9: O HB ILE 119 - HN ILE 119 2.18 +/- 0.20 99.875% * 97.4803% (0.92 7.54 251.88) = 100.000% kept HG3 GLN 30 - HN CYS 21 8.09 +/- 0.95 0.051% * 0.0878% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.67 +/- 0.58 0.030% * 0.0817% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.64 +/- 0.49 0.015% * 0.1152% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.73 +/- 0.28 0.003% * 0.2035% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.44 +/- 0.39 0.010% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.79 +/- 0.56 0.002% * 0.0956% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 16.81 +/- 0.67 0.001% * 0.2035% (0.73 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.19 +/- 0.40 0.006% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 16.55 +/- 0.38 0.001% * 0.1813% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 13.31 +/- 0.48 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 13.49 +/- 0.78 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 19.96 +/- 0.52 0.000% * 0.2704% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 20.89 +/- 0.46 0.000% * 0.2587% (0.92 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.05 +/- 0.86 0.001% * 0.0643% (0.23 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 17.78 +/- 1.27 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.81 +/- 0.83 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 22.70 +/- 0.53 0.000% * 0.2777% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 19.39 +/- 0.74 0.000% * 0.0956% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 18.31 +/- 1.07 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 20.73 +/- 0.55 0.000% * 0.0817% (0.29 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 21.45 +/- 0.93 0.000% * 0.0855% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.15 +/- 0.53 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 28.19 +/- 1.07 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.912, support = 6.6, residual support = 228.0: HG13 ILE 119 - HN ILE 119 3.57 +/- 0.77 45.097% * 84.9417% (0.99 6.95 251.88) = 90.033% kept QB ALA 20 - HN CYS 21 3.51 +/- 0.04 41.614% * 8.6377% (0.19 3.65 14.64) = 8.448% kept QG1 VAL 107 - HN ILE 119 4.40 +/- 0.23 11.907% * 5.4188% (0.20 2.22 0.02) = 1.517% kept HG2 LYS+ 121 - HN ILE 119 6.82 +/- 0.65 0.879% * 0.0615% (0.25 0.02 0.59) = 0.001% HD3 LYS+ 112 - HN ILE 119 8.83 +/- 1.36 0.260% * 0.1496% (0.61 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 8.69 +/- 0.69 0.211% * 0.0379% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 13.08 +/- 0.73 0.017% * 0.0778% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.40 +/- 0.64 0.002% * 0.1496% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.63 +/- 0.85 0.001% * 0.2461% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.47 +/- 0.88 0.002% * 0.0772% (0.31 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 20.74 +/- 1.87 0.001% * 0.1200% (0.49 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.40 +/- 0.47 0.006% * 0.0154% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.44 +/- 1.13 0.001% * 0.0473% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 22.63 +/- 1.40 0.001% * 0.0194% (0.08 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.418, support = 0.0197, residual support = 5.97: HG3 LYS+ 74 - HN CYS 21 5.03 +/- 0.47 67.243% * 3.7747% (0.23 0.02 10.34) = 53.527% kept QD1 LEU 67 - HN ILE 119 8.10 +/- 1.90 6.847% * 15.1858% (0.92 0.02 0.02) = 21.926% kept HB VAL 75 - HN CYS 21 6.22 +/- 0.32 20.587% * 3.9726% (0.24 0.02 2.50) = 17.247% kept QD2 LEU 40 - HN ILE 119 10.09 +/- 0.51 1.151% * 15.5616% (0.95 0.02 0.02) = 3.778% kept QG2 ILE 103 - HN ILE 119 10.98 +/- 0.32 0.643% * 13.7407% (0.84 0.02 0.02) = 1.865% kept QD2 LEU 71 - HN CYS 21 8.96 +/- 0.59 2.396% * 1.2962% (0.08 0.02 0.02) = 0.655% QD1 LEU 67 - HN CYS 21 13.01 +/- 1.30 0.322% * 4.7985% (0.29 0.02 0.02) = 0.325% QD1 ILE 103 - HN ILE 119 12.68 +/- 1.06 0.323% * 2.8810% (0.18 0.02 0.02) = 0.196% QD2 LEU 40 - HN CYS 21 13.77 +/- 0.79 0.178% * 4.9173% (0.30 0.02 0.02) = 0.184% HG3 LYS+ 74 - HN ILE 119 18.08 +/- 0.78 0.035% * 11.9456% (0.73 0.02 0.02) = 0.089% QD2 LEU 71 - HN ILE 119 15.61 +/- 0.40 0.078% * 4.1020% (0.25 0.02 0.02) = 0.068% HB VAL 75 - HN ILE 119 19.02 +/- 0.94 0.025% * 12.5720% (0.76 0.02 0.02) = 0.066% QG2 ILE 103 - HN CYS 21 16.41 +/- 0.38 0.057% * 4.3419% (0.26 0.02 0.02) = 0.052% QD1 ILE 103 - HN CYS 21 14.64 +/- 0.59 0.115% * 0.9104% (0.06 0.02 0.02) = 0.022% Distance limit 3.45 A violated in 18 structures by 1.26 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.47, residual support = 38.7: QG2 THR 118 - HN ILE 119 3.43 +/- 0.37 99.982% * 99.9024% (0.57 6.47 38.65) = 100.000% kept QG2 THR 118 - HN CYS 21 14.70 +/- 0.51 0.018% * 0.0976% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.8, support = 3.42, residual support = 44.5: QB ALA 120 - HN ILE 119 4.26 +/- 0.08 60.240% * 62.3077% (0.80 3.74 48.92) = 88.688% kept HG LEU 115 - HN ILE 119 5.57 +/- 0.75 15.529% * 14.1320% (0.80 0.85 9.95) = 5.186% kept HB3 LEU 115 - HN ILE 119 5.53 +/- 0.44 13.546% * 15.1610% (0.95 0.77 9.95) = 4.853% kept HG LEU 73 - HN CYS 21 6.60 +/- 0.96 9.090% * 5.8956% (0.15 1.84 7.07) = 1.266% kept HG LEU 67 - HN ILE 119 11.02 +/- 2.00 0.297% * 0.4122% (0.99 0.02 0.02) = 0.003% QG LYS+ 66 - HN ILE 119 9.17 +/- 1.08 0.821% * 0.1283% (0.31 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 12.34 +/- 0.78 0.106% * 0.3934% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 13.61 +/- 0.67 0.059% * 0.2354% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 11.75 +/- 0.86 0.152% * 0.0728% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.64 +/- 1.24 0.027% * 0.1243% (0.30 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.14 +/- 1.12 0.016% * 0.2024% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.30 +/- 1.62 0.011% * 0.2522% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.89 +/- 1.20 0.018% * 0.1302% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.27 +/- 0.97 0.021% * 0.0744% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.59 +/- 0.52 0.012% * 0.1243% (0.30 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 19.70 +/- 1.09 0.007% * 0.1052% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.74 +/- 1.09 0.026% * 0.0230% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.32 +/- 0.77 0.013% * 0.0406% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 20.69 +/- 0.36 0.005% * 0.1052% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.87 +/- 0.77 0.003% * 0.0797% (0.19 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.13 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 3.97 +/- 0.40 98.612% * 98.2404% (1.00 1.75 2.50) = 99.991% kept QG2 VAL 42 - HN CYS 21 10.33 +/- 1.11 0.608% * 1.0669% (0.95 0.02 0.02) = 0.007% QG2 VAL 42 - HN ILE 119 9.06 +/- 0.63 0.754% * 0.3371% (0.30 0.02 0.02) = 0.003% QG2 VAL 75 - HN ILE 119 16.30 +/- 0.56 0.025% * 0.3556% (0.32 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.05 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.08 +/- 0.08 99.998% * 98.1172% (0.84 3.73 15.23) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.31 +/- 0.49 0.000% * 0.5642% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.47 +/- 0.69 0.001% * 0.1942% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.42 +/- 0.39 0.000% * 0.2821% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 18.92 +/- 0.99 0.000% * 0.2146% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 23.42 +/- 1.54 0.000% * 0.6277% (1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 25.4: QG2 ILE 19 - HN ALA 20 2.77 +/- 0.14 99.996% * 99.7547% (0.99 3.68 25.45) = 100.000% kept QD1 LEU 98 - HN ALA 20 15.31 +/- 1.01 0.004% * 0.2453% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 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 = 5.7, residual support = 169.6: O HB ILE 19 - HN ILE 19 2.38 +/- 0.23 99.502% * 97.9416% (0.97 5.70 169.56) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.98 +/- 0.16 0.434% * 0.2587% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.70 +/- 0.54 0.047% * 0.2587% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.43 +/- 0.57 0.004% * 0.3288% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 11.95 +/- 1.29 0.009% * 0.1215% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.45 +/- 0.48 0.002% * 0.3195% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.17 +/- 0.64 0.001% * 0.3531% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 16.61 +/- 0.70 0.001% * 0.0990% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.50 +/- 0.74 0.001% * 0.0888% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.59 +/- 0.57 0.000% * 0.2304% (0.65 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.726, support = 6.02, residual support = 169.5: HG12 ILE 19 - HN ILE 19 3.08 +/- 0.56 93.074% * 96.6580% (0.73 6.02 169.56) = 99.984% kept HG LEU 73 - HN ILE 19 5.84 +/- 0.40 2.874% * 0.3541% (0.80 0.02 4.11) = 0.011% HB3 LYS+ 74 - HN ILE 19 5.79 +/- 0.36 3.500% * 0.0775% (0.18 0.02 6.23) = 0.003% QB ALA 61 - HN ILE 19 8.91 +/- 0.72 0.258% * 0.4268% (0.97 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 19 10.32 +/- 1.14 0.109% * 0.4423% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 19 12.87 +/- 0.85 0.027% * 0.4184% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.55 +/- 1.42 0.075% * 0.0985% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 11.60 +/- 1.21 0.049% * 0.1365% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.22 +/- 0.58 0.010% * 0.3541% (0.80 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 16.39 +/- 2.16 0.008% * 0.3694% (0.84 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 15.94 +/- 0.64 0.007% * 0.1365% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 17.68 +/- 1.66 0.004% * 0.1365% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 20.65 +/- 0.80 0.001% * 0.3038% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 19.08 +/- 2.10 0.003% * 0.0875% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.7, residual support = 169.6: HG13 ILE 19 - HN ILE 19 3.15 +/- 0.48 97.823% * 97.9265% (0.97 5.70 169.56) = 99.994% kept HG2 LYS+ 74 - HN ILE 19 7.52 +/- 0.36 0.811% * 0.3530% (0.99 0.02 6.23) = 0.003% HG LEU 71 - HN ILE 19 7.72 +/- 0.79 0.637% * 0.3491% (0.98 0.02 0.02) = 0.002% QG2 THR 39 - HN ILE 19 9.75 +/- 1.54 0.172% * 0.2446% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 19 8.62 +/- 0.74 0.402% * 0.0482% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 16.29 +/- 3.64 0.064% * 0.1464% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.19 +/- 0.65 0.075% * 0.0888% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 16.60 +/- 1.13 0.007% * 0.3553% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 15.82 +/- 0.41 0.008% * 0.2446% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 21.85 +/- 0.48 0.001% * 0.1099% (0.31 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 23.75 +/- 0.70 0.001% * 0.1337% (0.38 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.84, residual support = 23.4: QG1 VAL 18 - HN ILE 19 2.76 +/- 0.40 95.084% * 96.3855% (0.34 4.84 23.37) = 99.957% kept QD1 LEU 71 - HN ILE 19 5.27 +/- 1.10 4.793% * 0.8020% (0.69 0.02 0.02) = 0.042% QG1 VAL 70 - HN ILE 19 8.97 +/- 0.74 0.108% * 0.5234% (0.45 0.02 0.02) = 0.001% QD1 LEU 123 - HN ILE 19 13.82 +/- 1.15 0.008% * 0.8020% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.54 +/- 0.46 0.002% * 1.1267% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 15.11 +/- 1.23 0.005% * 0.3604% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.869, support = 4.79, residual support = 44.8: QG2 VAL 18 - HN ILE 19 3.47 +/- 0.53 46.593% * 57.3890% (0.97 4.86 23.37) = 79.930% kept QD1 ILE 19 - HN ILE 19 4.19 +/- 0.28 13.587% * 37.6632% (0.57 5.44 169.56) = 15.297% kept QD2 LEU 73 - HN ILE 19 3.66 +/- 0.62 39.061% * 4.0829% (0.22 1.50 4.11) = 4.767% kept QG1 VAL 43 - HN ILE 19 7.58 +/- 0.58 0.478% * 0.2424% (0.99 0.02 0.02) = 0.003% QG2 THR 46 - HN ILE 19 8.95 +/- 0.44 0.156% * 0.2193% (0.90 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 10.13 +/- 0.40 0.071% * 0.2193% (0.90 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 19 11.02 +/- 0.79 0.048% * 0.0834% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.42 +/- 0.63 0.006% * 0.1005% (0.41 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.695, support = 4.26, residual support = 24.5: HG12 ILE 19 - HN ALA 20 4.72 +/- 0.71 54.547% * 88.8087% (0.73 4.43 25.45) = 94.322% kept HB3 LYS+ 74 - HN ALA 20 4.95 +/- 0.37 40.708% * 7.1113% (0.18 1.47 8.18) = 5.637% kept HG LEU 73 - HN ALA 20 8.21 +/- 0.88 4.013% * 0.4426% (0.80 0.02 0.02) = 0.035% QB ALA 61 - HN ALA 20 10.82 +/- 0.81 0.423% * 0.5334% (0.97 0.02 0.02) = 0.004% HB3 LEU 67 - HN ALA 20 14.64 +/- 1.12 0.068% * 0.5528% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN ALA 20 15.75 +/- 1.52 0.039% * 0.4617% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 16.17 +/- 0.90 0.034% * 0.5229% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 16.81 +/- 0.62 0.026% * 0.4426% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 15.87 +/- 1.20 0.042% * 0.1706% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.80 +/- 1.63 0.057% * 0.1231% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 20 16.95 +/- 1.26 0.025% * 0.1706% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 19.23 +/- 0.68 0.012% * 0.1706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 24.23 +/- 0.78 0.003% * 0.3797% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 23.30 +/- 2.09 0.004% * 0.1094% (0.20 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.03 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.231, support = 2.72, residual support = 9.93: HB3 LYS+ 74 - HN CYS 21 2.81 +/- 0.43 92.446% * 14.0766% (0.18 2.82 10.34) = 90.456% kept HG LEU 73 - HN CYS 21 6.60 +/- 0.96 2.784% * 42.0261% (0.80 1.84 7.07) = 8.134% kept HG12 ILE 19 - HN CYS 21 7.20 +/- 0.16 0.420% * 36.5757% (0.73 1.77 0.02) = 1.069% kept HB3 LEU 115 - HN ILE 119 5.53 +/- 0.44 2.220% * 2.1403% (0.10 0.77 9.95) = 0.330% HD3 LYS+ 121 - HN ILE 119 6.03 +/- 0.64 1.694% * 0.0356% (0.06 0.02 0.59) = 0.004% QG LYS+ 66 - HN ILE 119 9.17 +/- 1.08 0.138% * 0.1702% (0.30 0.02 0.02) = 0.002% QB ALA 61 - HN CYS 21 11.31 +/- 0.70 0.028% * 0.5495% (0.97 0.02 0.02) = 0.001% HG LEU 80 - HN CYS 21 11.75 +/- 2.02 0.032% * 0.4756% (0.84 0.02 0.02) = 0.001% QB ALA 61 - HN ILE 119 10.39 +/- 0.33 0.049% * 0.1736% (0.30 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 10.58 +/- 0.33 0.043% * 0.1441% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 11.75 +/- 0.86 0.024% * 0.1799% (0.32 0.02 0.02) = 0.000% QB ALA 110 - HN CYS 21 14.66 +/- 0.49 0.006% * 0.4559% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN CYS 21 12.85 +/- 1.65 0.016% * 0.1757% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 11.02 +/- 2.00 0.057% * 0.0401% (0.07 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.74 +/- 1.09 0.004% * 0.5694% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.32 +/- 0.77 0.002% * 0.5386% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 12.34 +/- 0.78 0.018% * 0.0555% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.64 +/- 1.24 0.005% * 0.1757% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.14 +/- 1.12 0.003% * 0.1441% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.59 +/- 0.52 0.002% * 0.1757% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.89 +/- 1.20 0.003% * 0.1268% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.30 +/- 1.62 0.002% * 0.1236% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.87 +/- 0.77 0.000% * 0.3911% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 19.50 +/- 1.11 0.001% * 0.1306% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.13 +/- 1.96 0.001% * 0.1127% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 24.11 +/- 3.29 0.000% * 0.1503% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 18.82 +/- 0.65 0.001% * 0.0315% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 24.54 +/- 2.53 0.000% * 0.0555% (0.10 0.02 0.02) = 0.000% Distance limit 3.87 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 = 84.2: O QG GLN 17 - HE21 GLN 17 2.25 +/- 0.09 99.993% * 97.5020% (0.48 3.17 84.17) = 100.000% kept HB VAL 70 - HE21 GLN 17 11.83 +/- 1.01 0.005% * 0.5434% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 18.80 +/- 2.82 0.001% * 0.6505% (0.51 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 21.61 +/- 1.52 0.000% * 0.7173% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.97 +/- 2.40 0.000% * 0.2491% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 19.02 +/- 0.94 0.000% * 0.1995% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 29.71 +/- 1.48 0.000% * 0.1382% (0.11 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.63, residual support = 51.0: T HN VAL 18 - HN GLN 17 4.41 +/- 0.01 99.233% * 99.9055% (0.73 10.00 5.63 51.00) = 99.999% kept HN SER 13 - HN GLN 17 10.18 +/- 0.78 0.767% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.26 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.63, residual support = 51.0: T HN GLN 17 - HN VAL 18 4.41 +/- 0.01 99.768% * 99.7850% (0.89 10.00 5.63 51.00) = 100.000% kept HD21 ASN 69 - HN VAL 18 12.31 +/- 0.83 0.231% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 27.98 +/- 0.76 0.002% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.10 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 2.31, residual support = 6.23: T HN LYS+ 74 - HN ILE 19 4.59 +/- 0.19 99.313% * 99.4791% (0.41 10.00 2.31 6.23) = 99.999% kept HN THR 46 - HN ILE 19 10.79 +/- 0.40 0.614% * 0.2021% (0.84 1.00 0.02 0.02) = 0.001% HN MET 92 - HN ILE 19 17.47 +/- 0.84 0.036% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 20.03 +/- 2.76 0.029% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.23 +/- 0.55 0.008% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.17 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 2.86: HN THR 26 - HN VAL 24 4.50 +/- 0.13 90.750% * 99.4355% (0.87 2.88 2.86) = 99.984% kept HN LEU 80 - HN VAL 24 7.41 +/- 2.41 9.162% * 0.1577% (0.20 0.02 5.46) = 0.016% HN ALA 34 - HN VAL 24 15.13 +/- 0.54 0.068% * 0.1078% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 18.41 +/- 1.05 0.021% * 0.2990% (0.38 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.06 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.7: HN THR 23 - HN VAL 24 4.21 +/- 0.10 92.252% * 98.2420% (0.98 4.38 25.66) = 99.973% kept HE3 TRP 27 - HN VAL 24 7.75 +/- 1.28 6.502% * 0.3498% (0.76 0.02 21.08) = 0.025% HD2 HIS 22 - HN VAL 24 8.78 +/- 0.39 1.163% * 0.1019% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HN VAL 24 15.01 +/- 1.48 0.054% * 0.4536% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 17.40 +/- 0.75 0.019% * 0.1561% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 21.96 +/- 1.27 0.005% * 0.3823% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 22.82 +/- 1.12 0.004% * 0.3144% (0.69 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HE1 TRP 87 - HE1 TRP 27 15.74 +/- 3.42 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 11.80 A, eliminated. Peak unassigned. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.86, residual support = 18.1: T HN ALA 34 - HN ASN 35 2.64 +/- 0.09 96.981% * 98.9220% (0.98 10.00 3.86 18.11) = 99.998% kept HN GLN 32 - HN ASN 35 4.71 +/- 0.11 3.018% * 0.0531% (0.53 1.00 0.02 7.77) = 0.002% T HN LEU 80 - HN ASN 35 22.17 +/- 2.47 0.000% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.00 +/- 0.71 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 28.29 +/- 2.75 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 19.5: T HN SER 37 - HN GLU- 36 2.43 +/- 0.13 99.999% * 99.7690% (0.98 10.00 3.97 19.52) = 100.000% kept HN CYS 21 - HN GLU- 36 16.93 +/- 0.60 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 24.11 +/- 0.77 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 31.42 +/- 1.95 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.44, residual support = 29.2: T HN LYS+ 38 - HN THR 39 2.99 +/- 0.42 99.907% * 99.8693% (1.00 10.00 5.44 29.18) = 100.000% kept HN LEU 31 - HN THR 39 10.41 +/- 0.48 0.091% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.22 +/- 1.04 0.002% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 27.78 +/- 1.01 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.09 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 2.59 +/- 0.18 99.846% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 7.69 +/- 0.19 0.154% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.39, residual support = 7.33: HN LEU 73 - HN ASP- 44 2.89 +/- 0.28 99.114% * 98.3609% (0.38 4.39 7.33) = 99.996% kept HN VAL 42 - HN ASP- 44 6.54 +/- 0.22 0.869% * 0.4480% (0.38 0.02 0.02) = 0.004% HN LYS+ 106 - HN ASP- 44 12.66 +/- 0.37 0.016% * 1.1911% (1.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 5.41, residual support = 30.7: HN VAL 42 - HN VAL 43 4.40 +/- 0.04 54.227% * 67.3705% (0.38 6.35 38.98) = 71.600% kept HN LEU 73 - HN VAL 43 4.55 +/- 0.22 45.180% * 32.0658% (0.38 3.02 9.75) = 28.393% kept HN LYS+ 106 - HN VAL 43 9.36 +/- 0.23 0.593% * 0.5637% (1.00 0.02 0.02) = 0.007% Distance limit 4.14 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 = 0.762, support = 0.02, residual support = 0.02: HN LEU 63 - HN ASP- 44 10.50 +/- 0.38 56.547% * 15.3753% (0.65 0.02 0.02) = 49.460% kept HN ILE 56 - HN ASP- 44 12.21 +/- 0.44 23.125% * 18.1638% (0.76 0.02 0.02) = 23.895% kept HN LYS+ 111 - HN ASP- 44 13.46 +/- 0.37 12.910% * 23.7147% (1.00 0.02 0.02) = 17.417% kept HN ALA 84 - HN ASP- 44 16.30 +/- 1.36 4.499% * 23.7147% (1.00 0.02 0.02) = 6.069% kept HE21 GLN 32 - HN ASP- 44 17.57 +/- 1.27 2.918% * 19.0315% (0.80 0.02 0.02) = 3.160% kept Distance limit 4.12 A violated in 20 structures by 5.42 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.44, support = 0.72, residual support = 2.63: QD PHE 60 - HN ASP- 44 4.80 +/- 0.33 91.309% * 55.7125% (0.41 0.75 2.79) = 94.327% kept QE PHE 59 - HN ASP- 44 8.71 +/- 2.08 7.914% * 38.4430% (0.92 0.23 0.02) = 5.641% kept HN PHE 59 - HN ASP- 44 11.72 +/- 0.40 0.440% * 2.0460% (0.57 0.02 0.02) = 0.017% HN LYS+ 66 - HN ASP- 44 13.04 +/- 0.41 0.234% * 3.2409% (0.90 0.02 0.02) = 0.014% HN LYS+ 81 - HN ASP- 44 15.33 +/- 1.24 0.103% * 0.5576% (0.15 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 2 structures by 0.34 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 0.0199, residual support = 0.0199: HN GLN 17 - HN ASP- 62 11.84 +/- 0.54 69.762% * 29.1578% (0.63 0.02 0.02) = 65.144% kept HD21 ASN 69 - HN ASP- 62 13.76 +/- 0.92 29.778% * 36.0114% (0.77 0.02 0.02) = 34.343% kept HN TRP 87 - HN ASP- 62 27.47 +/- 0.77 0.461% * 34.8308% (0.75 0.02 0.02) = 0.514% Distance limit 3.33 A violated in 20 structures by 7.80 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 2.40 +/- 0.12 99.966% * 98.0197% (0.32 10.00 5.86 42.50) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.40 +/- 0.21 0.030% * 1.2712% (0.42 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.37 +/- 0.32 0.004% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 24.97 +/- 0.61 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.35 +/- 1.16 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.925, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 7.23 +/- 0.31 98.220% * 48.0011% (0.92 0.02 0.02) = 98.075% kept HN ALA 110 - HN LEU 73 14.14 +/- 0.53 1.780% * 51.9989% (1.00 0.02 0.02) = 1.925% kept Distance limit 3.89 A violated in 20 structures by 3.32 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.44, support = 3.77, residual support = 18.3: HN VAL 75 - HN ASP- 76 4.36 +/- 0.16 69.088% * 43.9522% (0.28 4.63 26.20) = 63.884% kept HN ASP- 78 - HN ASP- 76 5.04 +/- 0.39 30.902% * 55.5522% (0.73 2.24 4.46) = 36.116% kept HN LYS+ 112 - HN ASP- 76 19.70 +/- 0.49 0.008% * 0.3059% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 28.94 +/- 3.79 0.001% * 0.1897% (0.28 0.02 0.02) = 0.000% Distance limit 4.47 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 = 5.44, residual support = 26.2: T HN LYS+ 111 - HN LYS+ 112 4.11 +/- 0.14 96.549% * 99.6886% (0.87 10.00 5.44 26.23) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.30 +/- 0.36 3.364% * 0.0559% (0.49 1.00 0.02 6.72) = 0.002% HN LEU 63 - HN LYS+ 112 13.48 +/- 0.45 0.082% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 21.90 +/- 1.21 0.004% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 32.51 +/- 1.56 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.369, support = 0.0198, residual support = 0.0198: QD PHE 55 - HN GLN 116 6.80 +/- 0.42 85.926% * 11.5373% (0.28 0.02 0.02) = 73.619% kept QD PHE 60 - HN GLN 116 9.48 +/- 0.50 12.777% * 26.8436% (0.65 0.02 0.02) = 25.471% kept HN LYS+ 66 - HN GLN 116 14.09 +/- 0.57 1.149% * 8.2119% (0.20 0.02 0.02) = 0.700% HE3 TRP 27 - HN GLN 116 20.60 +/- 0.82 0.120% * 14.1544% (0.34 0.02 0.02) = 0.126% HN LYS+ 81 - HN GLN 116 26.30 +/- 1.10 0.029% * 39.2529% (0.95 0.02 0.02) = 0.084% Distance limit 4.20 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.781, support = 4.92, residual support = 41.8: O HA ILE 119 - HN ALA 120 3.63 +/- 0.01 78.564% * 60.6447% (0.80 5.09 48.92) = 85.213% kept HA THR 118 - HN ALA 120 4.52 +/- 0.16 21.370% * 38.6891% (0.67 3.88 0.60) = 14.787% kept HD3 PRO 58 - HN ALA 120 12.24 +/- 0.27 0.054% * 0.0543% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 16.05 +/- 0.47 0.011% * 0.1128% (0.38 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.48 +/- 0.36 0.001% * 0.1128% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.68 +/- 0.47 0.000% * 0.2198% (0.74 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 28.01 +/- 1.37 0.000% * 0.1665% (0.56 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.02, residual support = 6.07: HA SER 117 - HN ALA 120 3.60 +/- 0.14 99.846% * 96.4430% (0.92 1.02 6.07) = 99.998% kept HA ASP- 62 - HN ALA 120 11.08 +/- 0.50 0.126% * 0.9972% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.38 +/- 0.31 0.025% * 0.7792% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 27.83 +/- 0.54 0.000% * 1.4485% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.45 +/- 0.47 0.002% * 0.3319% (0.16 0.02 0.02) = 0.000% Distance limit 3.92 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 = 123.2: O HG3 GLN 116 - HE21 GLN 116 3.53 +/- 0.07 99.993% * 99.1196% (0.69 4.07 123.16) = 100.000% kept HG3 MET 96 - HE21 GLN 116 18.00 +/- 0.56 0.006% * 0.1580% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 28.13 +/- 1.95 0.000% * 0.4305% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 31.34 +/- 1.37 0.000% * 0.2918% (0.41 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.505, support = 2.55, residual support = 59.8: QB ALA 120 - HE21 GLN 116 4.44 +/- 0.75 77.466% * 5.9283% (0.41 0.87 0.36) = 42.082% kept HG LEU 115 - HE21 GLN 116 6.09 +/- 0.90 18.040% * 24.3610% (0.41 3.56 103.00) = 40.271% kept HB3 LEU 115 - HE21 GLN 116 7.89 +/- 0.63 2.836% * 67.7987% (0.95 4.30 103.00) = 17.620% kept QG LYS+ 66 - HE21 GLN 116 9.74 +/- 1.11 0.845% * 0.2289% (0.69 0.02 0.02) = 0.018% QB ALA 61 - HE21 GLN 116 11.20 +/- 0.78 0.330% * 0.1137% (0.34 0.02 0.02) = 0.003% HG LEU 67 - HE21 GLN 116 13.95 +/- 2.26 0.109% * 0.2891% (0.87 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 11.49 +/- 0.58 0.262% * 0.0584% (0.18 0.02 0.02) = 0.001% HB3 LEU 67 - HE21 GLN 116 14.97 +/- 1.24 0.056% * 0.1622% (0.49 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 16.77 +/- 0.78 0.026% * 0.3152% (0.95 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 21.35 +/- 1.18 0.006% * 0.2891% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 22.82 +/- 1.84 0.004% * 0.3152% (0.95 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 17.87 +/- 0.71 0.017% * 0.0742% (0.22 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 27.73 +/- 2.83 0.001% * 0.0660% (0.20 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.485, support = 1.33, residual support = 0.756: QB GLU- 114 - HN SER 117 4.92 +/- 0.21 46.908% * 62.9981% (0.61 1.24 0.89) = 70.339% kept HB ILE 119 - HN SER 117 4.91 +/- 0.34 47.718% * 25.9267% (0.20 1.57 0.44) = 29.448% kept HB2 LYS+ 111 - HN SER 117 7.13 +/- 0.53 5.328% * 1.6688% (1.00 0.02 0.02) = 0.212% HB3 PRO 68 - HN SER 117 20.68 +/- 0.72 0.009% * 1.3970% (0.84 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.25 +/- 0.87 0.005% * 1.6688% (1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 19.86 +/- 1.11 0.011% * 0.7499% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 22.87 +/- 0.76 0.005% * 1.6688% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.08 +/- 0.50 0.006% * 0.8800% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 22.72 +/- 0.49 0.005% * 0.4171% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 25.87 +/- 0.64 0.002% * 0.7499% (0.45 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 30.35 +/- 1.16 0.001% * 1.5440% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.07 +/- 0.48 0.003% * 0.3310% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.02 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 2.44, residual support = 2.99: HG LEU 115 - HN SER 117 5.24 +/- 0.76 44.664% * 34.9544% (0.84 2.59 2.11) = 52.619% kept HB3 LEU 115 - HN SER 117 6.07 +/- 0.19 16.029% * 46.8862% (0.92 3.15 2.11) = 25.330% kept QB ALA 120 - HN SER 117 5.27 +/- 0.14 38.748% * 16.8824% (0.84 1.25 6.07) = 22.048% kept HG LEU 67 - HN SER 117 14.88 +/- 1.92 0.096% * 0.3163% (0.98 0.02 0.02) = 0.001% QG LYS+ 66 - HN SER 117 12.24 +/- 0.98 0.287% * 0.0897% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.66 +/- 0.71 0.057% * 0.2979% (0.92 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 17.07 +/- 0.60 0.034% * 0.1957% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 15.64 +/- 0.80 0.058% * 0.0498% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 20.06 +/- 1.75 0.014% * 0.1827% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.02 +/- 1.17 0.013% * 0.1447% (0.45 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.06 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 18.1: HB2 PHE 97 - HN LEU 104 3.69 +/- 0.35 95.067% * 98.0909% (1.00 2.96 18.07) = 99.983% kept QE LYS+ 99 - HN LEU 104 6.90 +/- 0.68 3.636% * 0.2495% (0.38 0.02 17.60) = 0.010% QE LYS+ 106 - HN LEU 104 8.00 +/- 0.70 1.216% * 0.5080% (0.76 0.02 0.02) = 0.007% HB3 TRP 27 - HN LEU 104 15.45 +/- 0.86 0.021% * 0.6589% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 14.86 +/- 1.34 0.032% * 0.3763% (0.57 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 14.56 +/- 0.53 0.028% * 0.1164% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.94, support = 5.53, residual support = 35.0: HG12 ILE 103 - HN LEU 104 4.26 +/- 0.23 73.633% * 83.6168% (0.97 5.72 36.90) = 94.877% kept QB LYS+ 102 - HN LEU 104 5.26 +/- 0.33 22.240% * 14.8937% (0.49 2.02 0.10) = 5.104% kept HB VAL 41 - HN LEU 104 7.81 +/- 1.37 3.683% * 0.3029% (1.00 0.02 0.02) = 0.017% HB2 LEU 71 - HN LEU 104 10.89 +/- 0.59 0.285% * 0.1033% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 104 13.76 +/- 0.63 0.068% * 0.2866% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 14.45 +/- 0.79 0.052% * 0.2315% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 17.89 +/- 0.37 0.014% * 0.2200% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 16.77 +/- 0.42 0.020% * 0.1137% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 21.50 +/- 1.10 0.005% * 0.2315% (0.76 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.607, support = 1.85, residual support = 28.6: QB LEU 98 - HN ILE 103 3.99 +/- 0.44 99.707% * 89.2824% (0.61 1.85 28.57) = 99.996% kept HD3 LYS+ 121 - HN ILE 103 12.07 +/- 1.05 0.190% * 1.4251% (0.90 0.02 0.02) = 0.003% QB ALA 110 - HN ILE 103 17.61 +/- 0.21 0.016% * 1.2724% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.03 +/- 0.61 0.029% * 0.6533% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 19.27 +/- 1.51 0.010% * 1.3784% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 20.29 +/- 4.90 0.011% * 1.2144% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 103 21.54 +/- 4.07 0.007% * 1.5576% (0.98 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 18.96 +/- 0.52 0.010% * 0.8997% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.62 +/- 0.49 0.006% * 1.3784% (0.87 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.25 +/- 0.81 0.010% * 0.3962% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.20 +/- 2.48 0.003% * 0.5420% (0.34 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.06 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.693, support = 4.95, residual support = 33.2: QD2 LEU 104 - HN ILE 103 4.28 +/- 0.21 21.582% * 81.0310% (1.00 5.64 36.90) = 55.635% kept QD1 LEU 98 - HN ILE 103 3.21 +/- 0.79 76.719% * 18.1763% (0.31 4.10 28.57) = 44.362% kept QG1 VAL 41 - HN ILE 103 6.78 +/- 0.49 1.439% * 0.0569% (0.20 0.02 0.02) = 0.003% QG1 VAL 43 - HN ILE 103 9.17 +/- 0.91 0.245% * 0.0981% (0.34 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 103 16.34 +/- 0.95 0.006% * 0.2775% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.61 +/- 0.68 0.006% * 0.1628% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.70 +/- 0.55 0.003% * 0.1975% (0.69 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.85, residual support = 219.4: QD1 LEU 104 - HN LEU 104 4.11 +/- 0.06 93.919% * 97.1106% (0.41 6.85 219.49) = 99.978% kept QD1 LEU 63 - HN LEU 104 8.70 +/- 0.41 1.087% * 0.6658% (0.97 0.02 0.02) = 0.008% QD2 LEU 63 - HN LEU 104 8.82 +/- 0.71 1.080% * 0.5010% (0.73 0.02 0.02) = 0.006% QG2 VAL 41 - HN LEU 104 7.24 +/- 0.57 3.549% * 0.1365% (0.20 0.02 0.02) = 0.005% QD1 LEU 73 - HN LEU 104 11.51 +/- 0.71 0.214% * 0.6658% (0.97 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 12.32 +/- 0.42 0.132% * 0.4739% (0.69 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 104 17.95 +/- 3.10 0.019% * 0.4463% (0.65 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1227 (0.71, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.501, support = 4.67, residual support = 22.9: QD2 LEU 104 - HN ASP- 105 4.32 +/- 0.13 68.930% * 37.9545% (0.18 6.63 36.31) = 57.750% kept QD1 LEU 98 - HN ASP- 105 5.11 +/- 0.82 31.033% * 61.6752% (0.95 1.99 4.58) = 42.250% kept QG2 ILE 19 - HN ASP- 105 15.26 +/- 0.53 0.036% * 0.3704% (0.57 0.02 0.02) = 0.000% Distance limit 4.54 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 = 133.9: HG3 LYS+ 106 - HN LYS+ 106 2.61 +/- 0.22 99.078% * 95.5517% (0.90 4.04 133.92) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 106 6.54 +/- 1.03 0.682% * 0.0924% (0.18 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 106 8.76 +/- 0.46 0.074% * 0.2170% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 9.17 +/- 1.29 0.099% * 0.1175% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.37 +/- 0.41 0.017% * 0.5267% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.32 +/- 1.65 0.016% * 0.5232% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 13.88 +/- 0.34 0.005% * 0.5094% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 11.86 +/- 0.40 0.013% * 0.1800% (0.34 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 14.77 +/- 0.92 0.004% * 0.5267% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 12.69 +/- 0.79 0.009% * 0.0814% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.83 +/- 0.53 0.001% * 0.5267% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 21.00 +/- 0.50 0.000% * 0.5174% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 18.36 +/- 1.37 0.001% * 0.1629% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.50 +/- 0.40 0.001% * 0.1045% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 25.90 +/- 2.11 0.000% * 0.3626% (0.69 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.84, residual support = 25.2: QG1 VAL 107 - HN LYS+ 106 3.66 +/- 0.18 99.764% * 97.0358% (0.53 2.84 25.21) = 99.998% kept HG LEU 63 - HN LYS+ 106 11.19 +/- 0.48 0.132% * 0.9444% (0.73 0.02 0.02) = 0.001% QG2 VAL 24 - HN LYS+ 106 15.18 +/- 1.28 0.023% * 1.1281% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LYS+ 106 14.26 +/- 0.73 0.032% * 0.4014% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 14.35 +/- 1.14 0.031% * 0.2007% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 16.57 +/- 1.88 0.019% * 0.2896% (0.22 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.3: QG1 VAL 108 - HN VAL 108 3.60 +/- 0.04 99.868% * 99.3901% (0.98 4.20 60.33) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.14 +/- 0.32 0.070% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.24 +/- 0.42 0.042% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 14.94 +/- 1.00 0.021% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.26 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 = 3.01, residual support = 7.85: QG2 ILE 89 - HN ALA 91 3.06 +/- 0.30 99.823% * 99.4139% (1.00 3.01 7.85) = 100.000% kept QG1 VAL 83 - HN ALA 91 9.99 +/- 0.42 0.093% * 0.3472% (0.53 0.02 0.02) = 0.000% QG1 VAL 83 - HN TRP 27 11.34 +/- 2.32 0.071% * 0.0429% (0.07 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 15.00 +/- 0.87 0.009% * 0.0816% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 23.13 +/- 0.32 0.001% * 0.1018% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.54 +/- 0.56 0.003% * 0.0126% (0.02 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 5.31, residual support = 40.2: HG3 LYS+ 99 - HN GLU- 100 3.81 +/- 0.48 59.179% * 94.9820% (0.45 5.33 40.37) = 99.503% kept QG2 THR 39 - HN GLU- 100 5.00 +/- 1.23 24.432% * 0.7517% (0.95 0.02 0.02) = 0.325% QB ALA 34 - HN GLU- 100 5.27 +/- 0.62 13.850% * 0.5770% (0.73 0.02 0.02) = 0.141% HG3 LYS+ 38 - HN GLU- 100 7.47 +/- 1.30 1.971% * 0.7876% (0.99 0.02 0.02) = 0.027% HG LEU 71 - HN GLU- 100 8.86 +/- 0.94 0.528% * 0.2982% (0.38 0.02 0.02) = 0.003% HG13 ILE 19 - HN GLU- 100 14.51 +/- 0.75 0.023% * 0.5141% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 17.39 +/- 0.78 0.008% * 0.7127% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 19.70 +/- 0.70 0.004% * 0.3267% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 19.49 +/- 0.93 0.004% * 0.2982% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 23.07 +/- 0.58 0.001% * 0.7517% (0.95 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.08 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 5.01: QB ALA 84 - HN LYS+ 81 4.32 +/- 0.10 99.805% * 70.7750% (0.57 0.75 5.01) = 99.994% kept HB3 LEU 73 - HN LYS+ 81 15.61 +/- 1.47 0.055% * 3.0773% (0.92 0.02 0.02) = 0.002% HB3 PRO 93 - HN LYS+ 81 16.11 +/- 1.18 0.044% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 16.01 +/- 1.07 0.044% * 0.7422% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 81 21.11 +/- 1.34 0.008% * 2.8917% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 81 22.43 +/- 2.12 0.006% * 3.3336% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 81 22.09 +/- 2.58 0.007% * 1.4946% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 24.34 +/- 2.55 0.004% * 2.6693% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 25.19 +/- 1.15 0.003% * 3.2676% (0.98 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 20.14 +/- 2.03 0.011% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 26.47 +/- 1.58 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 26.36 +/- 3.47 0.004% * 1.3705% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 28.49 +/- 3.13 0.001% * 3.1535% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 23.26 +/- 1.07 0.004% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 29.70 +/- 1.32 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.27 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 5.75, residual support = 209.0: QD1 ILE 89 - HN ILE 89 3.49 +/- 0.27 89.629% * 91.7074% (0.92 5.80 211.07) = 98.994% kept QG2 VAL 83 - HN ILE 89 5.15 +/- 0.39 10.366% * 8.0574% (1.00 0.47 0.02) = 1.006% kept QD2 LEU 31 - HN ILE 89 18.48 +/- 1.74 0.005% * 0.2352% (0.69 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.412, support = 2.84, residual support = 11.4: QB ALA 84 - HN ILE 89 3.16 +/- 0.20 73.390% * 38.3366% (0.45 2.17 14.46) = 65.692% kept QB ALA 88 - HN ILE 89 3.76 +/- 0.02 26.496% * 55.4537% (0.34 4.12 5.44) = 34.306% kept HB3 LEU 80 - HN ILE 89 9.67 +/- 0.74 0.101% * 0.7736% (0.98 0.02 0.02) = 0.002% HB3 PRO 93 - HN ILE 89 14.61 +/- 0.56 0.008% * 0.3244% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 17.89 +/- 1.24 0.002% * 0.7736% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ILE 89 18.40 +/- 0.71 0.002% * 0.6592% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 24.14 +/- 2.09 0.000% * 0.7874% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 24.89 +/- 0.73 0.000% * 0.7285% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 23.84 +/- 2.26 0.000% * 0.4468% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 29.52 +/- 1.07 0.000% * 0.5421% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 31.35 +/- 1.56 0.000% * 0.6319% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 34.40 +/- 2.17 0.000% * 0.5421% (0.69 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.705, support = 3.68, residual support = 33.9: QB ALA 91 - HN GLN 90 4.34 +/- 0.27 67.064% * 61.1273% (0.84 3.02 33.02) = 77.721% kept HG12 ILE 89 - HN GLN 90 4.91 +/- 0.13 32.653% * 35.9862% (0.25 5.96 37.00) = 22.278% kept QG2 ILE 56 - HN GLN 90 11.57 +/- 0.71 0.197% * 0.1817% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN GLN 90 15.48 +/- 0.82 0.034% * 0.4468% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN GLN 90 15.00 +/- 0.80 0.043% * 0.0958% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 24.99 +/- 1.00 0.002% * 0.4840% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 25.33 +/- 0.82 0.002% * 0.4043% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 26.64 +/- 0.83 0.001% * 0.4341% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 22.51 +/- 1.03 0.004% * 0.1078% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 30.63 +/- 0.94 0.001% * 0.4579% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 33.40 +/- 2.33 0.000% * 0.2740% (0.57 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1237 (2.24, 7.39, 112.01 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 3.0, residual support = 95.1: O QG GLN 90 - HE21 GLN 90 2.22 +/- 0.12 99.977% * 90.5171% (0.34 3.00 95.09) = 100.000% kept HG3 MET 92 - HE21 GLN 90 9.40 +/- 0.57 0.019% * 1.7710% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HE21 GLN 90 13.01 +/- 2.04 0.004% * 1.0026% (0.57 0.02 0.02) = 0.000% HB2 ASP- 44 - HE21 GLN 90 20.23 +/- 1.32 0.000% * 0.3505% (0.20 0.02 0.02) = 0.000% HB2 ASP- 105 - HE21 GLN 90 26.29 +/- 1.12 0.000% * 1.4181% (0.80 0.02 0.02) = 0.000% HB2 GLU- 29 - HE21 GLN 90 27.68 +/- 1.95 0.000% * 1.7359% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HE21 GLN 90 26.35 +/- 0.98 0.000% * 1.2165% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HE21 GLN 90 24.98 +/- 1.28 0.000% * 0.4924% (0.28 0.02 0.02) = 0.000% QG GLU- 14 - HE21 GLN 90 30.54 +/- 2.90 0.000% * 0.3943% (0.22 0.02 0.02) = 0.000% HG2 GLU- 100 - HE21 GLN 90 36.34 +/- 1.38 0.000% * 0.8620% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HE21 GLN 90 30.64 +/- 1.60 0.000% * 0.2397% (0.14 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.68, residual support = 95.1: O HB2 GLN 90 - HN GLN 90 3.29 +/- 0.59 99.917% * 98.2323% (0.73 5.68 95.09) = 100.000% kept HB3 GLU- 79 - HN GLN 90 11.84 +/- 0.83 0.081% * 0.4671% (0.98 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLN 90 26.23 +/- 1.71 0.001% * 0.4274% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 25.08 +/- 1.14 0.001% * 0.2507% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 29.70 +/- 1.23 0.000% * 0.4755% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 31.52 +/- 0.71 0.000% * 0.0735% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 33.56 +/- 2.03 0.000% * 0.0735% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.854, support = 4.77, residual support = 27.1: QD2 LEU 73 - HN PHE 72 3.59 +/- 0.98 81.152% * 86.9233% (0.87 4.85 27.58) = 97.481% kept QG2 VAL 18 - HN PHE 72 5.15 +/- 0.49 15.403% * 11.7738% (0.34 1.67 7.48) = 2.506% kept QG1 VAL 43 - HN PHE 72 6.83 +/- 0.59 2.070% * 0.2341% (0.57 0.02 0.02) = 0.007% QG1 VAL 41 - HN PHE 72 7.59 +/- 0.30 0.924% * 0.3160% (0.76 0.02 0.02) = 0.004% HG LEU 31 - HN PHE 72 9.53 +/- 1.15 0.308% * 0.3990% (0.97 0.02 0.02) = 0.002% QG2 THR 46 - HN PHE 72 11.25 +/- 0.48 0.108% * 0.1031% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 13.32 +/- 0.39 0.034% * 0.2508% (0.61 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.48, residual support = 38.5: QB ALA 64 - HN PHE 72 4.78 +/- 0.37 99.918% * 99.8591% (1.00 2.48 38.48) = 100.000% kept QB ALA 47 - HN PHE 72 15.84 +/- 0.31 0.082% * 0.1409% (0.18 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 3 structures by 0.37 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.31, residual support = 6.23: HB ILE 19 - HN LYS+ 74 4.38 +/- 0.36 98.424% * 95.4593% (0.71 2.31 6.23) = 99.991% kept HB2 GLN 17 - HN LYS+ 74 9.80 +/- 0.45 0.939% * 0.5022% (0.43 0.02 0.02) = 0.005% HB3 GLU- 25 - HN LYS+ 74 12.24 +/- 0.50 0.241% * 0.6630% (0.57 0.02 0.02) = 0.002% QB GLU- 15 - HN LYS+ 74 12.44 +/- 0.60 0.225% * 0.5022% (0.43 0.02 0.02) = 0.001% QB GLU- 114 - HN LYS+ 74 17.54 +/- 0.65 0.027% * 0.8262% (0.71 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 74 17.62 +/- 0.39 0.026% * 0.8116% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.94 +/- 0.55 0.033% * 0.3108% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.29 +/- 1.12 0.044% * 0.2065% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 17.07 +/- 0.72 0.032% * 0.2825% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.48 +/- 0.55 0.011% * 0.4356% (0.37 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.10 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.46, residual support = 42.0: QD1 LEU 73 - HN LYS+ 74 4.33 +/- 0.46 97.348% * 97.1434% (0.37 5.46 41.97) = 99.986% kept QD2 LEU 80 - HN LYS+ 74 9.44 +/- 1.58 1.435% * 0.6060% (0.64 0.02 0.02) = 0.009% QD1 LEU 63 - HN LYS+ 74 9.98 +/- 0.52 0.786% * 0.3555% (0.37 0.02 0.02) = 0.003% QG1 VAL 83 - HN LYS+ 74 13.06 +/- 1.66 0.187% * 0.5164% (0.54 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.07 +/- 0.63 0.099% * 0.5861% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.68 +/- 0.32 0.048% * 0.6742% (0.71 0.02 0.02) = 0.000% QG2 ILE 89 - HN LYS+ 74 14.03 +/- 0.74 0.097% * 0.1183% (0.12 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.09 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.346, support = 4.66, residual support = 28.3: QG2 THR 77 - HN ASP- 78 4.05 +/- 0.13 84.693% * 78.0987% (0.34 4.73 28.61) = 98.427% kept HB3 LEU 80 - HN ASP- 78 6.42 +/- 0.66 6.529% * 15.9575% (0.69 0.48 5.68) = 1.550% kept QB ALA 84 - HN ASP- 78 6.00 +/- 0.39 8.361% * 0.1494% (0.15 0.02 0.02) = 0.019% QB ALA 88 - HN ASP- 78 11.28 +/- 0.69 0.193% * 0.7031% (0.73 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 78 11.28 +/- 0.50 0.188% * 0.4341% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN ASP- 78 18.37 +/- 0.73 0.010% * 0.8684% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 78 19.07 +/- 1.10 0.009% * 0.8088% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.56 +/- 0.58 0.009% * 0.5482% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 20.31 +/- 1.41 0.006% * 0.2156% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 26.96 +/- 0.53 0.001% * 0.9683% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.81 +/- 1.92 0.001% * 0.9491% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 26.21 +/- 0.93 0.001% * 0.2989% (0.31 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 0.0199, residual support = 0.0199: QB ALA 47 - HN ASP- 78 4.93 +/- 0.71 99.690% * 32.6601% (0.92 0.02 0.02) = 99.673% kept QG1 VAL 42 - HN ASP- 78 13.63 +/- 0.42 0.280% * 34.6797% (0.98 0.02 0.02) = 0.297% HG2 LYS+ 112 - HN ASP- 78 19.79 +/- 1.36 0.030% * 32.6601% (0.92 0.02 0.02) = 0.030% Distance limit 4.42 A violated in 12 structures by 0.64 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.622, support = 4.33, residual support = 24.0: HB THR 77 - HN ASP- 78 4.03 +/- 0.16 72.989% * 38.0605% (0.45 4.73 28.61) = 63.464% kept HA GLU- 79 - HN ASP- 78 4.77 +/- 0.15 26.552% * 60.2285% (0.92 3.63 16.03) = 36.533% kept HA1 GLY 51 - HN ASP- 78 11.67 +/- 0.52 0.127% * 0.3582% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.32 +/- 0.13 0.152% * 0.1347% (0.38 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 78 11.81 +/- 0.44 0.118% * 0.1610% (0.45 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 13.35 +/- 0.53 0.057% * 0.3220% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.91 +/- 0.41 0.003% * 0.2033% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 26.40 +/- 0.35 0.001% * 0.3465% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 25.66 +/- 0.48 0.001% * 0.0629% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 32.60 +/- 3.71 0.000% * 0.1225% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 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 = 4.58, residual support = 37.2: O HA ASP- 78 - HN ASP- 78 2.85 +/- 0.01 99.449% * 99.1980% (1.00 4.58 37.17) = 99.999% kept HA LEU 80 - HN ASP- 78 7.09 +/- 0.27 0.428% * 0.2111% (0.49 0.02 5.68) = 0.001% HA THR 23 - HN ASP- 78 9.39 +/- 0.85 0.092% * 0.3761% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 11.56 +/- 1.26 0.030% * 0.1479% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.19 +/- 0.28 0.000% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 7.91, residual support = 220.4: O HA ILE 119 - HN ILE 119 2.80 +/- 0.03 74.659% * 58.7558% (1.00 8.26 251.88) = 85.215% kept O HA THR 118 - HN ILE 119 3.53 +/- 0.04 18.729% * 40.6336% (0.97 5.92 38.65) = 14.784% kept HA VAL 75 - HN CYS 21 4.24 +/- 0.26 6.601% * 0.0079% (0.06 0.02 2.50) = 0.001% HA2 GLY 109 - HN ILE 119 13.48 +/- 0.44 0.006% * 0.1033% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 17.72 +/- 0.61 0.001% * 0.0446% (0.31 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 17.53 +/- 0.57 0.001% * 0.0403% (0.28 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 18.87 +/- 0.44 0.001% * 0.0450% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 24.24 +/- 0.48 0.000% * 0.1410% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 19.35 +/- 0.77 0.001% * 0.0326% (0.23 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.83 +/- 0.57 0.000% * 0.0434% (0.30 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 25.32 +/- 1.40 0.000% * 0.1276% (0.90 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 20.16 +/- 0.43 0.001% * 0.0249% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.21, residual support = 29.5: HB2 CYS 53 - HN ARG+ 54 3.28 +/- 0.24 89.153% * 98.0350% (0.72 5.22 29.53) = 99.974% kept HD2 PRO 58 - HN ARG+ 54 5.98 +/- 0.37 2.676% * 0.4540% (0.87 0.02 0.02) = 0.014% HD3 PRO 52 - HN ARG+ 54 5.08 +/- 0.13 6.959% * 0.1367% (0.26 0.02 0.02) = 0.011% HD2 PRO 58 - HN ASP- 62 6.89 +/- 0.20 1.150% * 0.0850% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 11.70 +/- 0.63 0.050% * 0.0703% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 20.17 +/- 0.79 0.002% * 0.4266% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.83 +/- 0.21 0.005% * 0.0256% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 20.77 +/- 0.78 0.002% * 0.0769% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 28.44 +/- 0.74 0.000% * 0.4108% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 25.02 +/- 0.83 0.000% * 0.1678% (0.32 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 20.00 +/- 0.61 0.002% * 0.0314% (0.06 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 26.23 +/- 1.34 0.000% * 0.0798% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.93, support = 0.0197, residual support = 0.0197: QG2 VAL 18 - HN ALA 61 5.36 +/- 0.75 89.654% * 17.9827% (0.95 0.02 0.02) = 91.920% kept QG2 THR 46 - HN ALA 61 9.07 +/- 0.64 5.614% * 16.4898% (0.87 0.02 0.02) = 5.278% kept QG1 VAL 43 - HN ALA 61 11.25 +/- 0.46 1.326% * 18.9678% (1.00 0.02 0.02) = 1.434% kept QD2 LEU 73 - HN ALA 61 10.54 +/- 0.88 2.192% * 4.7402% (0.25 0.02 0.02) = 0.592% QD1 ILE 19 - HN ALA 61 12.45 +/- 0.68 0.688% * 10.0016% (0.53 0.02 0.02) = 0.393% QG1 VAL 41 - HN ALA 61 14.43 +/- 0.42 0.284% * 17.5485% (0.92 0.02 0.02) = 0.284% QD2 LEU 104 - HN ALA 61 15.95 +/- 0.63 0.163% * 7.1347% (0.38 0.02 0.02) = 0.066% HG LEU 31 - HN ALA 61 18.04 +/- 1.00 0.079% * 7.1347% (0.38 0.02 0.02) = 0.032% Distance limit 4.49 A violated in 13 structures by 0.82 A, eliminated. Peak unassigned. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.8: QB GLU- 36 - HN ASN 35 4.05 +/- 0.10 95.124% * 98.1779% (0.92 4.39 45.83) = 99.991% kept HB2 LYS+ 38 - HN ASN 35 7.22 +/- 0.70 4.132% * 0.1348% (0.28 0.02 0.02) = 0.006% HB3 GLU- 29 - HN ASN 35 9.79 +/- 0.38 0.497% * 0.4804% (0.99 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 11.10 +/- 0.50 0.241% * 0.3519% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 20.89 +/- 2.18 0.006% * 0.4204% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 30.99 +/- 1.16 0.000% * 0.4346% (0.90 0.02 0.02) = 0.000% Distance limit 4.68 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 = 43.7: O QB MET 11 - HN MET 11 3.03 +/- 0.32 99.545% * 95.9228% (0.69 3.00 43.70) = 99.999% kept QG GLU- 14 - HN MET 11 9.55 +/- 1.84 0.380% * 0.1436% (0.15 0.02 0.02) = 0.001% HG3 GLU- 36 - HN MET 11 18.67 +/- 4.44 0.042% * 0.8075% (0.87 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 12.45 +/- 1.20 0.031% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 28.60 +/- 5.63 0.001% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 30.89 +/- 4.24 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 26.45 +/- 2.83 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 34.11 +/- 2.51 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 39.44 +/- 3.49 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 38.72 +/- 3.22 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 43.7: HG2 MET 11 - HN MET 11 3.60 +/- 0.84 99.190% * 97.3781% (0.92 3.31 43.70) = 99.996% kept HB2 GLU- 14 - HN MET 11 11.07 +/- 1.98 0.575% * 0.6025% (0.95 0.02 0.02) = 0.004% QB GLN 32 - HN MET 11 18.65 +/- 4.73 0.215% * 0.1771% (0.28 0.02 0.02) = 0.000% HB2 PRO 68 - HN MET 11 17.22 +/- 1.81 0.018% * 0.3100% (0.49 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 32.94 +/- 2.18 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 29.57 +/- 4.57 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 38.04 +/- 3.54 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 34.20 +/- 3.01 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 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 = 43.7: HG3 MET 11 - HN MET 11 2.96 +/- 0.50 99.856% * 98.0255% (0.92 3.31 43.70) = 99.999% kept HB3 GLU- 14 - HN MET 11 10.89 +/- 1.64 0.135% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 20.73 +/- 4.34 0.007% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 21.74 +/- 3.37 0.001% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 22.72 +/- 2.26 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 31.28 +/- 2.31 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 30.15 +/- 3.57 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 37.78 +/- 3.69 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.951, support = 0.0199, residual support = 0.0199: HG2 LYS+ 33 - HN MET 11 17.20 +/- 3.95 81.337% * 22.9200% (1.00 0.02 0.02) = 89.388% kept HD3 LYS+ 74 - HN MET 11 26.23 +/- 3.14 7.927% * 12.0587% (0.53 0.02 0.02) = 4.583% kept QG LYS+ 81 - HN MET 11 32.91 +/- 3.99 1.935% * 19.1444% (0.84 0.02 0.02) = 1.777% kept HG LEU 104 - HN MET 11 29.09 +/- 2.88 4.102% * 8.6021% (0.38 0.02 0.02) = 1.692% kept HB3 LYS+ 121 - HN MET 11 31.78 +/- 2.60 2.695% * 8.6021% (0.38 0.02 0.02) = 1.112% kept HG2 LYS+ 106 - HN MET 11 35.49 +/- 2.92 1.235% * 17.5161% (0.76 0.02 0.02) = 1.037% kept HB3 LYS+ 111 - HN MET 11 38.79 +/- 2.75 0.769% * 11.1564% (0.49 0.02 0.02) = 0.411% Distance limit 4.20 A violated in 20 structures by 12.34 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.59, residual support = 12.3: HG2 MET 11 - HN ALA 12 3.98 +/- 0.31 96.370% * 97.8424% (0.72 3.59 12.26) = 99.979% kept HB2 GLU- 14 - HN ALA 12 8.09 +/- 1.74 3.561% * 0.5439% (0.72 0.02 0.02) = 0.021% HB2 PRO 68 - HN ALA 12 14.56 +/- 2.00 0.068% * 0.1516% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 29.88 +/- 1.83 0.001% * 0.5343% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 34.96 +/- 3.00 0.000% * 0.5343% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 31.09 +/- 2.48 0.001% * 0.2241% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 33.12 +/- 2.33 0.000% * 0.0955% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 33.57 +/- 2.56 0.000% * 0.0738% (0.10 0.02 0.02) = 0.000% Distance limit 4.18 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 = 2.3, residual support = 12.3: O QB ALA 12 - HN ALA 12 2.81 +/- 0.18 99.971% * 93.3912% (0.68 2.30 12.27) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 14.94 +/- 2.99 0.025% * 0.8111% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 19.48 +/- 2.06 0.001% * 0.7690% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 20.83 +/- 3.02 0.001% * 0.7162% (0.60 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 20.75 +/- 2.11 0.001% * 0.7690% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 21.20 +/- 2.90 0.001% * 0.3844% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 22.45 +/- 2.21 0.001% * 0.6227% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 29.83 +/- 2.74 0.000% * 0.6866% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.80 +/- 2.14 0.000% * 0.5201% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 31.02 +/- 2.23 0.000% * 0.3525% (0.30 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 32.39 +/- 4.33 0.000% * 0.2384% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 36.21 +/- 1.80 0.000% * 0.6227% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 31.38 +/- 2.43 0.000% * 0.1160% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.39, 8.24, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.946, support = 1.76, residual support = 5.08: QB ALA 12 - HN SER 13 2.99 +/- 0.58 99.938% * 91.5358% (0.95 1.76 5.08) = 99.999% kept HG3 LYS+ 33 - HN SER 13 13.34 +/- 2.29 0.040% * 1.0389% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 16.74 +/- 1.71 0.007% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 18.29 +/- 2.57 0.005% * 0.9173% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.21 +/- 1.63 0.003% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 18.45 +/- 2.44 0.004% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 20.64 +/- 1.78 0.002% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 28.21 +/- 1.94 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.50 +/- 1.63 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 28.76 +/- 1.89 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 30.01 +/- 3.61 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 33.52 +/- 1.31 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 28.63 +/- 2.04 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.48, residual support = 6.81: QB SER 13 - HN GLU- 14 3.86 +/- 0.36 99.540% * 95.6022% (0.45 2.48 6.81) = 99.995% kept HB3 SER 37 - HN GLU- 14 11.32 +/- 1.79 0.334% * 0.9938% (0.58 0.02 0.02) = 0.003% HB THR 39 - HN GLU- 14 12.92 +/- 2.01 0.124% * 0.8173% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 25.79 +/- 1.15 0.001% * 1.1871% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 34.62 +/- 2.23 0.000% * 0.9938% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 31.19 +/- 3.00 0.000% * 0.4058% (0.24 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.531, support = 3.91, residual support = 47.5: QG GLU- 14 - HN GLU- 14 2.86 +/- 0.65 95.076% * 71.5567% (0.53 3.94 48.05) = 98.821% kept QG GLU- 15 - HN GLU- 14 5.62 +/- 0.68 3.119% * 25.9552% (0.42 1.80 0.76) = 1.176% kept QB MET 11 - HN GLU- 14 7.42 +/- 1.35 1.773% * 0.0942% (0.14 0.02 0.02) = 0.002% HB3 PHE 72 - HN GLU- 14 13.72 +/- 1.51 0.014% * 0.3974% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 15.13 +/- 2.63 0.013% * 0.3455% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 18.33 +/- 1.56 0.002% * 0.3455% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 23.98 +/- 1.50 0.001% * 0.4716% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 31.41 +/- 1.94 0.000% * 0.4267% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 25.60 +/- 1.13 0.000% * 0.1186% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 31.67 +/- 1.91 0.000% * 0.2886% (0.42 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.76, residual support = 48.0: O HB2 GLU- 14 - HN GLU- 14 3.04 +/- 0.68 99.527% * 97.9329% (0.70 3.76 48.05) = 99.998% kept HG2 MET 11 - HN GLU- 14 8.64 +/- 1.44 0.359% * 0.5220% (0.70 0.02 0.02) = 0.002% HB2 PRO 68 - HN GLU- 14 10.97 +/- 1.73 0.113% * 0.1451% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 25.47 +/- 1.12 0.001% * 0.5116% (0.68 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 30.25 +/- 2.21 0.000% * 0.5116% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 26.23 +/- 1.66 0.000% * 0.2146% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 28.78 +/- 1.32 0.000% * 0.0914% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 28.61 +/- 1.56 0.000% * 0.0706% (0.09 0.02 0.02) = 0.000% Distance limit 3.91 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 = 48.0: O HB3 GLU- 14 - HN GLU- 14 2.83 +/- 0.42 99.551% * 98.4179% (0.62 3.76 48.05) = 99.998% kept HG3 MET 11 - HN GLU- 14 8.48 +/- 1.32 0.443% * 0.4238% (0.51 0.02 0.02) = 0.002% HB2 LEU 40 - HN GLU- 14 15.66 +/- 1.11 0.005% * 0.4460% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 22.24 +/- 1.90 0.001% * 0.5823% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 28.89 +/- 1.49 0.000% * 0.1299% (0.16 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.62, residual support = 84.2: QG GLN 17 - HN GLN 17 2.63 +/- 0.54 99.545% * 98.8394% (1.00 5.62 84.17) = 99.998% kept HB VAL 70 - HN GLN 17 7.42 +/- 0.71 0.420% * 0.3453% (0.98 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN GLN 17 14.76 +/- 2.81 0.024% * 0.0980% (0.28 0.02 0.02) = 0.000% HB2 MET 96 - HN GLN 17 15.15 +/- 0.74 0.005% * 0.2279% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.78 +/- 0.54 0.001% * 0.3492% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 16.90 +/- 1.72 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 19.02 +/- 0.80 0.001% * 0.0617% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.77, residual support = 70.9: O HB2 GLN 17 - HN GLN 17 3.84 +/- 0.03 63.148% * 70.9207% (0.92 5.29 84.17) = 84.127% kept QB GLU- 15 - HN GLN 17 4.39 +/- 0.37 30.560% * 27.6123% (0.92 2.06 0.59) = 15.851% kept HB3 PRO 68 - HN GLN 17 6.98 +/- 1.66 3.363% * 0.1645% (0.57 0.02 0.02) = 0.010% HB ILE 19 - HN GLN 17 7.06 +/- 0.77 2.223% * 0.2327% (0.80 0.02 0.02) = 0.010% HG2 PRO 68 - HN GLN 17 8.92 +/- 1.01 0.487% * 0.2110% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 10.41 +/- 1.32 0.213% * 0.0647% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 20.29 +/- 0.64 0.003% * 0.2899% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.56 +/- 0.68 0.003% * 0.2521% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.59 +/- 0.70 0.001% * 0.2521% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 84.2: O HB3 GLN 17 - HN GLN 17 3.12 +/- 0.33 99.262% * 98.6142% (0.98 5.29 84.17) = 99.998% kept QB LYS+ 65 - HN GLN 17 8.38 +/- 0.71 0.362% * 0.2763% (0.73 0.02 0.02) = 0.001% HB2 LEU 71 - HN GLN 17 8.88 +/- 1.15 0.250% * 0.2908% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 10.17 +/- 0.52 0.104% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.45 +/- 0.72 0.013% * 0.1058% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 16.97 +/- 1.09 0.005% * 0.1428% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.12 +/- 0.96 0.002% * 0.2308% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 21.56 +/- 0.98 0.001% * 0.1428% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.89 +/- 1.01 0.001% * 0.1298% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.53, residual support = 7.65: QB GLU- 15 - HN GLY 16 2.72 +/- 0.66 92.671% * 45.5202% (0.98 2.52 7.48) = 98.314% kept HB2 GLN 17 - HN GLY 16 6.15 +/- 0.10 1.347% * 52.5215% (0.98 2.91 18.26) = 1.649% kept HB3 PRO 68 - HN GLY 16 5.87 +/- 1.54 4.986% * 0.2892% (0.78 0.02 0.02) = 0.034% HB ILE 19 - HN GLY 16 8.32 +/- 0.86 0.388% * 0.2045% (0.55 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLY 16 7.67 +/- 1.05 0.398% * 0.1758% (0.47 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLY 16 10.86 +/- 1.37 0.074% * 0.1485% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.21 +/- 1.16 0.126% * 0.0633% (0.17 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 16.73 +/- 1.78 0.004% * 0.0804% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 21.16 +/- 0.87 0.001% * 0.3417% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 20.92 +/- 0.78 0.001% * 0.2337% (0.63 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 18.11 +/- 0.67 0.002% * 0.0633% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.30 +/- 0.82 0.000% * 0.3580% (0.97 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.0: QG GLN 17 - HN VAL 18 3.99 +/- 0.01 99.093% * 98.7513% (0.70 5.81 51.00) = 99.997% kept HB VAL 70 - HN VAL 18 9.05 +/- 0.69 0.802% * 0.3028% (0.62 0.02 0.02) = 0.002% HB2 LYS+ 38 - HN VAL 18 17.97 +/- 2.88 0.029% * 0.3215% (0.66 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 18 14.25 +/- 0.64 0.050% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.20 +/- 0.45 0.008% * 0.3909% (0.81 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.43 +/- 1.41 0.018% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 78.3: O HB VAL 18 - HN VAL 18 2.21 +/- 0.31 99.771% * 97.8724% (0.70 4.99 78.32) = 100.000% kept HB ILE 19 - HN VAL 18 6.68 +/- 0.33 0.184% * 0.1202% (0.21 0.02 23.37) = 0.000% HB2 LEU 67 - HN VAL 18 8.95 +/- 0.98 0.032% * 0.5109% (0.91 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.28 +/- 1.11 0.009% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 14.78 +/- 0.92 0.002% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 17.59 +/- 0.89 0.001% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.74 +/- 0.93 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.93 +/- 0.78 0.000% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.0: HB3 GLN 17 - HN VAL 18 3.78 +/- 0.02 96.471% * 93.7825% (0.33 5.47 51.00) = 99.965% kept QB LYS+ 65 - HN VAL 18 7.17 +/- 0.79 2.929% * 0.9011% (0.87 0.02 0.02) = 0.029% QB LYS+ 66 - HN VAL 18 10.11 +/- 0.50 0.276% * 0.8392% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.41 +/- 0.68 0.250% * 0.8715% (0.84 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 14.33 +/- 0.81 0.035% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 18.30 +/- 1.06 0.008% * 0.9959% (0.96 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 16.34 +/- 1.11 0.016% * 0.2505% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.27 +/- 0.71 0.004% * 0.9696% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 19.09 +/- 0.61 0.006% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 19.89 +/- 1.10 0.005% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 5.31, residual support = 78.3: QG2 VAL 18 - HN VAL 18 2.76 +/- 0.58 98.583% * 98.3105% (0.91 5.31 78.32) = 99.997% kept QD1 ILE 19 - HN VAL 18 6.69 +/- 0.27 0.821% * 0.2060% (0.51 0.02 23.37) = 0.002% QD2 LEU 73 - HN VAL 18 7.40 +/- 0.54 0.461% * 0.0976% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.08 +/- 0.61 0.072% * 0.3397% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.86 +/- 0.55 0.040% * 0.3907% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 12.84 +/- 0.38 0.016% * 0.3615% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.29 +/- 0.86 0.006% * 0.1470% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.13 +/- 0.66 0.003% * 0.1470% (0.36 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.41, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 2.25, residual support = 8.4: QB ALA 64 - HN VAL 18 3.56 +/- 0.35 99.963% * 99.8615% (0.84 2.25 8.40) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.77 +/- 0.91 0.037% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.426, support = 4.38, residual support = 20.2: HN PHE 59 - HN PHE 60 3.05 +/- 0.12 77.192% * 65.1428% (0.44 4.50 20.62) = 93.738% kept QE PHE 59 - HN THR 118 4.07 +/- 0.43 16.228% * 14.7322% (0.16 2.81 10.63) = 4.457% kept QE PHE 59 - HN PHE 60 5.05 +/- 0.76 5.686% * 17.0130% (0.28 1.83 20.62) = 1.803% kept HN HIS 122 - HN THR 118 6.87 +/- 0.13 0.603% * 0.1384% (0.21 0.02 4.55) = 0.002% HN PHE 59 - HN THR 118 9.70 +/- 0.36 0.077% * 0.1635% (0.25 0.02 10.63) = 0.000% HN HIS 122 - HN PHE 60 11.21 +/- 0.59 0.034% * 0.2450% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN PHE 60 8.68 +/- 0.18 0.148% * 0.0536% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.74 +/- 0.76 0.016% * 0.1148% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.41 +/- 1.26 0.003% * 0.3976% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.87 +/- 1.06 0.001% * 0.6201% (0.95 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 19.89 +/- 0.81 0.001% * 0.5249% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 13.38 +/- 0.63 0.011% * 0.0303% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 25.92 +/- 1.96 0.000% * 0.2222% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 26.14 +/- 4.02 0.000% * 0.1255% (0.19 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 35.64 +/- 1.93 0.000% * 0.4760% (0.73 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.45, residual support = 41.5: HN ALA 61 - HN PHE 60 2.71 +/- 0.12 99.966% * 95.1753% (0.47 5.45 41.46) = 100.000% kept HN ALA 61 - HN THR 118 12.19 +/- 0.52 0.012% * 0.1973% (0.26 0.02 0.02) = 0.000% HN ALA 61 - HN GLU- 15 15.88 +/- 1.15 0.003% * 0.7483% (1.00 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 13.05 +/- 1.47 0.011% * 0.1481% (0.20 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 16.70 +/- 1.30 0.002% * 0.5718% (0.76 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 17.22 +/- 0.44 0.002% * 0.3461% (0.46 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 18.32 +/- 0.46 0.001% * 0.2669% (0.36 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 21.42 +/- 0.34 0.000% * 0.1956% (0.26 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.34 +/- 1.08 0.001% * 0.0691% (0.09 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 25.45 +/- 1.55 0.000% * 0.3029% (0.40 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 29.56 +/- 1.20 0.000% * 0.7416% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 23.78 +/- 0.73 0.000% * 0.1508% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 21.42 +/- 1.27 0.000% * 0.0612% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 26.20 +/- 3.05 0.000% * 0.1712% (0.23 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 20.62 +/- 1.18 0.001% * 0.0391% (0.05 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 36.47 +/- 1.78 0.000% * 0.6491% (0.87 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 23.59 +/- 2.45 0.000% * 0.0346% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 31.79 +/- 1.72 0.000% * 0.1310% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 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 = 4.94, residual support = 71.0: O HB3 PHE 60 - HN PHE 60 2.15 +/- 0.50 99.851% * 95.7717% (0.47 4.94 70.98) = 100.000% kept HB2 PHE 97 - HN THR 118 8.56 +/- 0.38 0.068% * 0.1154% (0.14 0.02 0.02) = 0.000% QE LYS+ 106 - HN THR 118 9.90 +/- 0.71 0.031% * 0.2075% (0.25 0.02 2.35) = 0.000% HB2 PHE 97 - HN PHE 60 11.36 +/- 0.77 0.020% * 0.2042% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.43 +/- 0.63 0.015% * 0.2193% (0.26 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.46 +/- 0.84 0.007% * 0.3671% (0.44 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 16.39 +/- 1.15 0.002% * 0.8316% (1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 15.66 +/- 1.34 0.002% * 0.4048% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 15.48 +/- 0.45 0.002% * 0.1889% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 16.80 +/- 1.50 0.001% * 0.2073% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 19.81 +/- 1.05 0.000% * 0.4375% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.53 +/- 1.27 0.000% * 0.7866% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 20.76 +/- 0.70 0.000% * 0.1067% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 21.99 +/- 0.87 0.000% * 0.0968% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 23.42 +/- 1.23 0.000% * 0.0547% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.02 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.0, residual support = 20.6: HB3 PHE 59 - HN PHE 60 3.46 +/- 0.40 98.618% * 96.9619% (0.39 4.00 20.62) = 99.996% kept HB3 PHE 59 - HN THR 118 7.56 +/- 0.60 1.367% * 0.2742% (0.22 0.02 10.63) = 0.004% HB3 TRP 49 - HN PHE 60 16.24 +/- 0.51 0.011% * 0.4651% (0.37 0.02 0.02) = 0.000% HB3 PHE 59 - HN GLU- 15 20.55 +/- 1.14 0.003% * 1.0395% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.39 +/- 1.18 0.000% * 0.9965% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 22.95 +/- 0.68 0.001% * 0.2628% (0.21 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.07 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 3.03, residual support = 6.36: T HN SER 117 - HN THR 118 2.68 +/- 0.18 99.972% * 97.7507% (0.17 10.00 3.03 6.36) = 100.000% kept T HN SER 117 - HN PHE 60 11.04 +/- 0.30 0.023% * 1.7701% (0.30 10.00 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 14.52 +/- 0.56 0.005% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.20 +/- 0.74 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 22.56 +/- 0.76 0.000% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 27.39 +/- 1.58 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 4.39, residual support = 35.3: QG2 THR 118 - HN THR 118 3.57 +/- 0.11 97.757% * 99.1816% (0.13 4.39 35.30) = 99.981% kept QG2 THR 118 - HN PHE 60 6.82 +/- 0.45 2.243% * 0.8184% (0.23 0.02 0.02) = 0.019% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 4.35, residual support = 51.2: O HA PHE 60 - HN PHE 60 2.79 +/- 0.03 13.563% * 78.4802% (0.22 4.94 70.98) = 48.711% kept O HB THR 118 - HN THR 118 2.12 +/- 0.11 69.207% * 14.5612% (0.05 3.86 35.30) = 46.117% kept QB SER 117 - HN THR 118 2.75 +/- 0.29 17.200% * 6.5704% (0.03 3.14 6.36) = 5.172% kept HB THR 118 - HN PHE 60 8.59 +/- 0.68 0.019% * 0.1367% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 9.97 +/- 0.67 0.007% * 0.1756% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.47 +/- 0.42 0.003% * 0.0759% (0.05 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.143, support = 3.81, residual support = 35.0: O HA THR 118 - HN THR 118 2.83 +/- 0.04 89.846% * 33.8787% (0.14 3.76 35.30) = 93.713% kept HA ILE 119 - HN THR 118 5.08 +/- 0.11 2.766% * 57.4058% (0.17 5.43 38.65) = 4.888% kept HD3 PRO 58 - HN PHE 60 4.40 +/- 0.30 7.042% * 6.4352% (0.06 1.72 0.02) = 1.395% kept HA ILE 119 - HN PHE 60 7.67 +/- 0.49 0.252% * 0.3832% (0.30 0.02 0.02) = 0.003% HA THR 118 - HN PHE 60 10.81 +/- 0.56 0.031% * 0.3265% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.76 +/- 0.34 0.011% * 0.1916% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 11.93 +/- 0.54 0.017% * 0.1058% (0.08 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.43 +/- 0.33 0.008% * 0.1604% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.25 +/- 0.38 0.024% * 0.0413% (0.03 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.35 +/- 0.31 0.002% * 0.3569% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 20.81 +/- 0.72 0.001% * 0.2764% (0.22 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.41 +/- 0.40 0.001% * 0.0886% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 24.25 +/- 0.55 0.000% * 0.1971% (0.16 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 24.32 +/- 1.50 0.000% * 0.1526% (0.12 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.971, support = 3.94, residual support = 20.3: O HA PHE 59 - HN PHE 60 3.64 +/- 0.01 73.220% * 91.4644% (0.99 3.99 20.62) = 97.803% kept HA ILE 56 - HN PHE 60 4.43 +/- 0.33 24.114% * 6.2123% (0.15 1.75 4.01) = 2.188% kept HA ASP- 113 - HN THR 118 6.84 +/- 0.32 1.741% * 0.2245% (0.48 0.02 0.02) = 0.006% HA PHE 59 - HN THR 118 8.20 +/- 0.51 0.622% * 0.3693% (0.80 0.02 10.63) = 0.003% HA ASP- 113 - HN PHE 60 12.59 +/- 0.39 0.043% * 0.2786% (0.60 0.02 0.02) = 0.000% HA ILE 56 - HN THR 118 9.73 +/- 0.32 0.207% * 0.0571% (0.12 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 118 15.07 +/- 0.50 0.015% * 0.1029% (0.22 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 60 16.40 +/- 0.70 0.009% * 0.1277% (0.28 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 15 19.08 +/- 1.04 0.004% * 0.1823% (0.39 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 15 16.19 +/- 1.60 0.012% * 0.0320% (0.07 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 15 17.06 +/- 1.07 0.007% * 0.0508% (0.11 0.02 0.02) = 0.000% HA TRP 87 - HN PHE 60 25.11 +/- 0.96 0.001% * 0.2786% (0.60 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 60 21.40 +/- 0.88 0.002% * 0.0804% (0.17 0.02 0.02) = 0.000% HA TRP 87 - HN THR 118 26.88 +/- 2.01 0.000% * 0.2245% (0.48 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.31 +/- 1.06 0.001% * 0.0648% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 21.83 +/- 1.15 0.002% * 0.0282% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 29.14 +/- 1.07 0.000% * 0.1108% (0.24 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 36.07 +/- 1.66 0.000% * 0.1108% (0.24 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.47 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.831, support = 4.56, residual support = 57.5: O HA PHE 60 - HN PHE 60 2.79 +/- 0.03 47.256% * 79.9732% (0.96 4.94 70.98) = 79.105% kept QB SER 117 - HN THR 118 2.75 +/- 0.29 52.452% * 19.0318% (0.36 3.14 6.36) = 20.895% kept HA LYS+ 121 - HN THR 118 6.80 +/- 0.22 0.232% * 0.0474% (0.14 0.02 10.52) = 0.000% HA PHE 60 - HN THR 118 9.97 +/- 0.67 0.025% * 0.2612% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.47 +/- 0.42 0.010% * 0.1506% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.14 +/- 0.56 0.012% * 0.0455% (0.13 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 13.53 +/- 0.35 0.004% * 0.0748% (0.22 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.51 +/- 0.98 0.002% * 0.1289% (0.38 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 13.87 +/- 0.56 0.003% * 0.0588% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 14.03 +/- 0.41 0.003% * 0.0366% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 19.91 +/- 0.43 0.000% * 0.0603% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.05 +/- 0.94 0.000% * 0.0599% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 22.97 +/- 0.90 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 22.77 +/- 1.30 0.000% * 0.0181% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 27.37 +/- 1.16 0.000% * 0.0297% (0.09 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.474, support = 3.14, residual support = 17.3: HG12 ILE 119 - HN THR 118 4.92 +/- 0.74 10.596% * 64.8096% (0.72 4.69 38.65) = 35.890% kept QG GLU- 15 - HN GLU- 15 3.50 +/- 0.66 47.899% * 13.2668% (0.32 2.18 9.50) = 33.210% kept QG GLU- 14 - HN GLU- 15 3.71 +/- 0.53 35.430% * 16.6534% (0.36 2.37 0.76) = 30.836% kept HG12 ILE 119 - HN PHE 60 6.32 +/- 0.61 1.574% * 0.3433% (0.89 0.02 0.02) = 0.028% HB2 ASP- 44 - HN PHE 60 6.47 +/- 0.58 1.274% * 0.3433% (0.89 0.02 2.79) = 0.023% HB2 ASP- 105 - HN THR 118 5.77 +/- 0.40 2.650% * 0.0417% (0.11 0.02 5.17) = 0.006% HB3 PHE 72 - HN PHE 60 8.42 +/- 0.48 0.259% * 0.3694% (0.96 0.02 7.17) = 0.005% HB3 PHE 72 - HN GLU- 15 10.51 +/- 1.24 0.109% * 0.1469% (0.38 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 15 10.50 +/- 1.08 0.101% * 0.0519% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.74 +/- 0.90 0.014% * 0.2766% (0.72 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.25 +/- 0.69 0.007% * 0.2977% (0.77 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.63 +/- 0.93 0.007% * 0.3065% (0.79 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 11.62 +/- 0.65 0.037% * 0.0518% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.27 +/- 1.15 0.010% * 0.1365% (0.35 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 17.92 +/- 1.45 0.004% * 0.3533% (0.91 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 15.59 +/- 1.26 0.007% * 0.1574% (0.41 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 15.04 +/- 1.67 0.012% * 0.0801% (0.21 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 18.91 +/- 0.78 0.002% * 0.3794% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.23 +/- 1.32 0.002% * 0.2470% (0.64 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 18.24 +/- 1.29 0.003% * 0.1268% (0.33 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 22.70 +/- 0.93 0.001% * 0.3057% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 21.29 +/- 0.58 0.001% * 0.2014% (0.52 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 20.57 +/- 1.37 0.001% * 0.1365% (0.35 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.85 +/- 1.46 0.001% * 0.2848% (0.74 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 25.08 +/- 1.53 0.000% * 0.1306% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 26.58 +/- 0.69 0.000% * 0.1623% (0.42 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 29.19 +/- 1.38 0.000% * 0.1509% (0.39 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 22.74 +/- 0.98 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 30.20 +/- 1.70 0.000% * 0.1052% (0.27 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 28.91 +/- 1.64 0.000% * 0.0626% (0.16 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.224, support = 1.62, residual support = 6.52: O QB GLU- 15 - HN GLU- 15 3.13 +/- 0.18 82.798% * 7.8209% (0.06 2.03 9.50) = 67.803% kept QB GLU- 114 - HN THR 118 4.62 +/- 0.53 10.097% * 23.0083% (0.48 0.75 0.31) = 24.326% kept HG3 PRO 58 - HN PHE 60 6.59 +/- 0.35 1.100% * 50.8223% (0.89 0.90 0.02) = 5.855% kept HB2 LEU 115 - HN THR 118 5.61 +/- 0.25 2.665% * 6.8122% (0.69 0.16 0.02) = 1.901% kept HB2 LEU 115 - HN PHE 60 7.38 +/- 0.48 0.557% * 1.0888% (0.86 0.02 0.02) = 0.063% HB2 GLN 17 - HN GLU- 15 6.21 +/- 0.82 1.923% * 0.0770% (0.06 0.02 0.59) = 0.016% HB ILE 19 - HN GLU- 15 9.14 +/- 1.39 0.243% * 0.3429% (0.27 0.02 0.02) = 0.009% HB VAL 18 - HN PHE 60 9.03 +/- 0.84 0.173% * 0.3130% (0.25 0.02 0.02) = 0.006% QB GLU- 114 - HN PHE 60 10.45 +/- 0.58 0.068% * 0.7613% (0.60 0.02 0.02) = 0.005% HB2 LEU 67 - HN PHE 60 10.18 +/- 0.71 0.079% * 0.6110% (0.48 0.02 0.02) = 0.005% HG2 PRO 68 - HN GLU- 15 10.63 +/- 1.25 0.069% * 0.3815% (0.30 0.02 0.02) = 0.003% HG3 PRO 58 - HN THR 118 12.52 +/- 0.63 0.023% * 0.9072% (0.72 0.02 0.02) = 0.002% HB ILE 19 - HN PHE 60 13.07 +/- 0.46 0.016% * 0.8622% (0.68 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 9.93 +/- 0.85 0.092% * 0.1245% (0.10 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 11.42 +/- 0.90 0.039% * 0.2430% (0.19 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.39 +/- 0.85 0.015% * 0.4924% (0.39 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 15.05 +/- 0.54 0.007% * 0.9593% (0.76 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 13.03 +/- 0.75 0.017% * 0.1937% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 118 18.22 +/- 1.05 0.002% * 0.7731% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.64 +/- 0.64 0.006% * 0.1937% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 19.93 +/- 0.55 0.001% * 0.6949% (0.55 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.67 +/- 1.18 0.003% * 0.2522% (0.20 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 22.15 +/- 1.24 0.001% * 0.4477% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 22.97 +/- 0.90 0.001% * 0.3490% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.39 +/- 0.89 0.001% * 0.1561% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.19 +/- 1.04 0.000% * 0.4330% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 21.19 +/- 0.78 0.001% * 0.1561% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 21.00 +/- 1.37 0.001% * 0.1388% (0.11 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.16 +/- 0.95 0.000% * 0.3028% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 28.18 +/- 1.17 0.000% * 0.2813% (0.22 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.0922, support = 2.16, residual support = 4.0: QG1 ILE 56 - HN PHE 60 4.20 +/- 0.32 92.392% * 44.9792% (0.09 2.17 4.01) = 99.821% kept QD LYS+ 106 - HN THR 118 9.41 +/- 1.18 1.197% * 0.9894% (0.22 0.02 2.35) = 0.028% HB2 LEU 123 - HN THR 118 8.90 +/- 0.47 1.136% * 0.9485% (0.21 0.02 0.02) = 0.026% HG3 PRO 93 - HN PHE 60 9.84 +/- 0.60 0.620% * 1.6019% (0.36 0.02 0.02) = 0.024% QD LYS+ 38 - HN GLU- 15 14.97 +/- 3.83 0.848% * 0.9999% (0.22 0.02 0.02) = 0.020% HD2 LYS+ 111 - HN THR 118 9.81 +/- 0.86 0.693% * 1.1610% (0.26 0.02 0.02) = 0.019% HB2 LEU 73 - HN GLU- 15 13.60 +/- 1.32 0.116% * 4.3343% (0.97 0.02 0.02) = 0.012% QG1 ILE 56 - HN THR 118 8.05 +/- 0.37 2.039% * 0.2344% (0.05 0.02 0.02) = 0.011% HB2 LEU 73 - HN PHE 60 12.57 +/- 0.53 0.148% * 2.0229% (0.45 0.02 1.20) = 0.007% HB2 LEU 123 - HN PHE 60 13.01 +/- 0.89 0.131% * 1.6784% (0.37 0.02 0.02) = 0.005% QD LYS+ 106 - HN PHE 60 13.33 +/- 0.78 0.108% * 1.7508% (0.39 0.02 0.02) = 0.005% HB3 MET 92 - HN PHE 60 13.85 +/- 0.84 0.084% * 2.0961% (0.47 0.02 0.02) = 0.004% HD2 LYS+ 111 - HN PHE 60 14.01 +/- 0.50 0.074% * 2.0546% (0.46 0.02 0.02) = 0.004% QD LYS+ 99 - HN THR 118 12.86 +/- 0.81 0.125% * 0.9485% (0.21 0.02 0.02) = 0.003% QD LYS+ 99 - HN GLU- 15 16.31 +/- 1.02 0.031% * 3.5963% (0.80 0.02 0.02) = 0.003% QD LYS+ 99 - HN PHE 60 15.27 +/- 0.77 0.045% * 1.6784% (0.37 0.02 0.02) = 0.002% HG3 PRO 93 - HN THR 118 14.03 +/- 0.53 0.072% * 0.9052% (0.20 0.02 0.02) = 0.002% HB3 MET 92 - HN THR 118 16.32 +/- 0.93 0.031% * 1.1845% (0.26 0.02 0.02) = 0.001% QD LYS+ 102 - HN THR 118 16.15 +/- 1.04 0.032% * 0.6706% (0.15 0.02 0.02) = 0.001% HB2 LEU 123 - HN GLU- 15 21.46 +/- 0.96 0.006% * 3.5963% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN THR 118 18.52 +/- 0.90 0.014% * 1.1431% (0.25 0.02 0.02) = 0.000% QD LYS+ 106 - HN GLU- 15 23.06 +/- 1.21 0.004% * 3.7514% (0.84 0.02 0.02) = 0.000% QD LYS+ 102 - HN GLU- 15 22.85 +/- 1.27 0.004% * 2.5427% (0.57 0.02 0.02) = 0.000% QD LYS+ 102 - HN PHE 60 19.96 +/- 0.71 0.009% * 1.1867% (0.26 0.02 0.02) = 0.000% QG1 ILE 56 - HN GLU- 15 19.36 +/- 0.92 0.011% * 0.8888% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN PHE 60 20.58 +/- 3.23 0.018% * 0.4667% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HN GLU- 15 25.25 +/- 1.35 0.002% * 3.4323% (0.76 0.02 0.02) = 0.000% HB3 MET 92 - HN GLU- 15 27.38 +/- 1.24 0.001% * 4.4912% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN GLU- 15 30.82 +/- 1.35 0.001% * 4.4023% (0.98 0.02 0.02) = 0.000% QD LYS+ 38 - HN THR 118 20.67 +/- 1.91 0.009% * 0.2637% (0.06 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 1 structures by 0.16 A, kept. Not enough quality. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.244, support = 2.64, residual support = 41.2: QB ALA 61 - HN PHE 60 4.26 +/- 0.10 62.954% * 72.5344% (0.25 2.66 41.46) = 99.339% kept HG12 ILE 19 - HN GLU- 15 7.22 +/- 1.49 6.944% * 1.8565% (0.84 0.02 0.02) = 0.280% HD3 LYS+ 121 - HN THR 118 5.28 +/- 0.85 22.565% * 0.5411% (0.24 0.02 10.52) = 0.266% QB ALA 12 - HN GLU- 15 7.36 +/- 0.74 3.062% * 0.8342% (0.38 0.02 0.02) = 0.056% QB ALA 110 - HN PHE 60 7.88 +/- 0.40 1.639% * 0.7927% (0.36 0.02 0.02) = 0.028% QG LYS+ 66 - HN PHE 60 8.91 +/- 0.83 0.884% * 0.2309% (0.10 0.02 0.02) = 0.004% HB3 LYS+ 74 - HN PHE 60 11.24 +/- 0.57 0.197% * 0.9303% (0.42 0.02 0.02) = 0.004% QB ALA 110 - HN THR 118 10.05 +/- 0.25 0.369% * 0.4480% (0.20 0.02 0.02) = 0.004% HB3 LEU 67 - HN GLU- 15 11.61 +/- 1.26 0.184% * 0.8342% (0.38 0.02 0.02) = 0.003% QB ALA 61 - HN GLU- 15 12.82 +/- 1.13 0.100% * 1.1694% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.93 +/- 1.12 0.058% * 1.9933% (0.90 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 13.01 +/- 1.52 0.103% * 0.9576% (0.43 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 10.98 +/- 0.79 0.232% * 0.3893% (0.18 0.02 0.02) = 0.002% HG12 ILE 19 - HN PHE 60 13.84 +/- 1.04 0.061% * 0.8664% (0.39 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 11.91 +/- 0.41 0.133% * 0.3084% (0.14 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.13 +/- 0.74 0.050% * 0.6710% (0.30 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.86 +/- 0.89 0.057% * 0.4948% (0.22 0.02 0.02) = 0.001% QB LEU 98 - HN GLU- 15 16.67 +/- 1.16 0.019% * 1.4378% (0.65 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 11.44 +/- 1.10 0.206% * 0.1305% (0.06 0.02 0.02) = 0.001% QB LEU 98 - HN THR 118 13.33 +/- 0.39 0.067% * 0.3792% (0.17 0.02 0.02) = 0.001% HB3 LEU 67 - HN THR 118 13.60 +/- 0.88 0.064% * 0.2200% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 19.32 +/- 1.64 0.008% * 1.0281% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 18.98 +/- 2.29 0.010% * 0.7532% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 21.80 +/- 1.07 0.004% * 1.6986% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 23.66 +/- 1.84 0.003% * 2.0517% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.63 +/- 0.66 0.007% * 0.5257% (0.24 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 24.41 +/- 2.59 0.002% * 1.6140% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 25.91 +/- 2.26 0.001% * 2.2030% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 20.78 +/- 1.20 0.005% * 0.4896% (0.22 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 21.06 +/- 1.75 0.005% * 0.3893% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 23.95 +/- 2.60 0.002% * 0.5810% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.63 +/- 3.36 0.003% * 0.4257% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.22 +/- 1.79 0.001% * 0.2200% (0.10 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.76, residual support = 25.6: O QB ALA 34 - HN ALA 34 2.03 +/- 0.08 99.448% * 96.2685% (0.89 3.76 25.59) = 99.999% kept QG2 THR 39 - HN ALA 34 6.33 +/- 1.21 0.206% * 0.1588% (0.28 0.02 7.57) = 0.000% QG2 THR 23 - HN LEU 80 7.50 +/- 0.95 0.052% * 0.5071% (0.89 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 80 6.03 +/- 0.88 0.199% * 0.1139% (0.20 0.02 0.59) = 0.000% HG3 LYS+ 38 - HN ALA 34 7.89 +/- 1.02 0.061% * 0.3005% (0.52 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 8.16 +/- 0.72 0.030% * 0.1423% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.13 +/- 0.75 0.002% * 0.3715% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.13 +/- 0.72 0.001% * 0.5662% (0.99 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 16.98 +/- 1.96 0.000% * 0.4589% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.58 +/- 0.75 0.000% * 0.4148% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.32 +/- 0.46 0.000% * 0.1272% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 20.52 +/- 1.49 0.000% * 0.1423% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.66 +/- 0.55 0.000% * 0.1588% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.99 +/- 3.47 0.000% * 0.2692% (0.47 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.561, support = 3.6, residual support = 26.2: O HA ALA 34 - HN ALA 34 2.79 +/- 0.03 95.631% * 46.2447% (0.56 3.56 25.59) = 96.178% kept HA LYS+ 81 - HN LEU 80 4.87 +/- 0.26 3.551% * 49.4276% (0.47 4.57 40.65) = 3.817% kept HA ASN 28 - HN ALA 34 7.59 +/- 0.34 0.246% * 0.3507% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.81 +/- 0.13 0.455% * 0.1887% (0.41 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 9.54 +/- 1.69 0.105% * 0.1722% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 14.75 +/- 2.69 0.006% * 0.3141% (0.68 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 17.18 +/- 0.84 0.002% * 0.4029% (0.88 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 20.81 +/- 1.34 0.001% * 0.2985% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.35 +/- 0.57 0.000% * 0.3332% (0.72 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 23.34 +/- 1.76 0.000% * 0.4236% (0.92 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 22.40 +/- 2.34 0.000% * 0.2327% (0.51 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.59 +/- 0.86 0.000% * 0.4498% (0.98 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 23.20 +/- 2.74 0.000% * 0.1543% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 24.82 +/- 1.98 0.000% * 0.2415% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 23.87 +/- 1.40 0.000% * 0.1025% (0.22 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 26.73 +/- 2.48 0.000% * 0.1690% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.79 +/- 0.65 0.000% * 0.1144% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.46 +/- 2.18 0.000% * 0.3794% (0.82 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.947, support = 6.73, residual support = 42.5: O HA LYS+ 33 - HN ALA 34 3.61 +/- 0.03 72.671% * 77.3766% (0.99 6.84 45.35) = 93.615% kept HA GLN 32 - HN ALA 34 4.54 +/- 0.30 19.316% * 19.8107% (0.34 5.09 0.59) = 6.371% kept HB2 SER 82 - HN LEU 80 6.86 +/- 0.43 1.706% * 0.1933% (0.85 0.02 0.34) = 0.005% HA GLU- 29 - HN ALA 34 7.50 +/- 0.40 0.938% * 0.2261% (0.99 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.13 +/- 0.79 4.335% * 0.0400% (0.17 0.02 0.38) = 0.003% HA VAL 70 - HN ALA 34 8.73 +/- 0.65 0.407% * 0.1827% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.38 +/- 1.25 0.439% * 0.1239% (0.54 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 12.05 +/- 0.58 0.055% * 0.2236% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 11.45 +/- 0.84 0.080% * 0.0767% (0.34 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 17.58 +/- 2.36 0.007% * 0.2025% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 13.23 +/- 0.58 0.031% * 0.0404% (0.18 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 17.48 +/- 1.03 0.006% * 0.2003% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 23.78 +/- 3.80 0.001% * 0.2158% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 23.10 +/- 2.39 0.001% * 0.2025% (0.89 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 23.00 +/- 1.62 0.001% * 0.1636% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.04 +/- 0.71 0.001% * 0.1827% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 21.27 +/- 2.60 0.002% * 0.0697% (0.30 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 24.67 +/- 1.14 0.001% * 0.1636% (0.72 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.86 +/- 0.85 0.001% * 0.1384% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.55 +/- 0.76 0.000% * 0.0452% (0.20 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 26.01 +/- 2.44 0.001% * 0.0358% (0.16 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 30.56 +/- 1.87 0.000% * 0.0856% (0.37 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.76, support = 5.8, residual support = 44.8: HG3 LYS+ 33 - HN ALA 34 3.47 +/- 0.20 89.778% * 83.8400% (0.76 5.86 45.35) = 98.851% kept QB ALA 84 - HN LEU 80 5.28 +/- 0.43 8.679% * 10.0418% (0.54 0.99 0.02) = 1.145% kept HB3 LEU 73 - HN ALA 34 9.53 +/- 0.99 0.295% * 0.3359% (0.89 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 34 9.74 +/- 0.56 0.221% * 0.3128% (0.83 0.02 0.02) = 0.001% HG LEU 98 - HN ALA 34 10.27 +/- 1.23 0.200% * 0.1823% (0.49 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 34 8.50 +/- 0.58 0.476% * 0.0656% (0.17 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 13.69 +/- 3.01 0.135% * 0.1406% (0.37 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 12.55 +/- 1.72 0.055% * 0.3008% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.65 +/- 1.18 0.019% * 0.3457% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 13.41 +/- 0.72 0.029% * 0.2170% (0.58 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 12.76 +/- 1.35 0.044% * 0.0836% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.64 +/- 0.48 0.006% * 0.3737% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.97 +/- 1.81 0.006% * 0.2802% (0.75 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.25 +/- 0.62 0.014% * 0.0934% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 19.04 +/- 0.95 0.004% * 0.3128% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.84 +/- 2.04 0.003% * 0.3347% (0.89 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 19.35 +/- 2.60 0.004% * 0.1633% (0.44 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.18 +/- 0.83 0.010% * 0.0656% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 21.88 +/- 2.63 0.002% * 0.2563% (0.68 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 20.06 +/- 1.38 0.003% * 0.1406% (0.37 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.70 +/- 0.62 0.002% * 0.2423% (0.65 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 21.69 +/- 1.50 0.002% * 0.2271% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 22.73 +/- 0.81 0.001% * 0.3237% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 17.74 +/- 1.98 0.006% * 0.0587% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 23.52 +/- 1.07 0.001% * 0.2802% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 26.07 +/- 2.91 0.001% * 0.3096% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 24.45 +/- 3.50 0.001% * 0.1259% (0.34 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 20.09 +/- 1.29 0.003% * 0.0587% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.11 +/- 0.69 0.000% * 0.3614% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 27.20 +/- 1.57 0.000% * 0.1259% (0.34 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 1 structures by 0.22 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.726, support = 6.06, residual support = 45.2: QB LYS+ 33 - HN ALA 34 2.87 +/- 0.26 93.798% * 54.4543% (0.72 6.10 45.35) = 97.496% kept QB LYS+ 81 - HN LEU 80 5.55 +/- 0.63 3.126% * 41.7847% (0.78 4.38 40.65) = 2.494% kept HB3 GLN 30 - HN ALA 34 5.60 +/- 0.40 2.417% * 0.1689% (0.69 0.02 0.19) = 0.008% HB3 LYS+ 38 - HN ALA 34 8.39 +/- 1.10 0.488% * 0.2132% (0.87 0.02 0.02) = 0.002% HB2 MET 92 - HN LEU 80 9.79 +/- 1.96 0.101% * 0.1158% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.26 +/- 0.87 0.032% * 0.1763% (0.72 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.13 +/- 0.40 0.005% * 0.2205% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.43 +/- 1.76 0.005% * 0.1975% (0.80 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 15.59 +/- 2.19 0.005% * 0.1512% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 14.85 +/- 0.68 0.006% * 0.1293% (0.52 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 16.33 +/- 0.92 0.003% * 0.2125% (0.86 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.96 +/- 0.86 0.004% * 0.1197% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.05 +/- 0.42 0.002% * 0.1491% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.52 +/- 1.09 0.002% * 0.1247% (0.51 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 19.11 +/- 2.09 0.001% * 0.1599% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 22.91 +/- 1.87 0.000% * 0.2132% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.01 +/- 0.64 0.000% * 0.2372% (0.96 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 21.24 +/- 2.43 0.001% * 0.1158% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.47 +/- 1.88 0.001% * 0.1335% (0.54 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 23.51 +/- 1.19 0.000% * 0.1293% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 27.27 +/- 3.07 0.000% * 0.1910% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 22.21 +/- 0.75 0.001% * 0.0751% (0.30 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.54 +/- 0.61 0.000% * 0.0839% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.33 +/- 1.02 0.000% * 0.1392% (0.56 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 29.23 +/- 1.04 0.000% * 0.1968% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 28.73 +/- 1.31 0.000% * 0.1072% (0.44 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.528, support = 7.02, residual support = 78.7: O HA LEU 80 - HN LEU 80 2.88 +/- 0.11 91.346% * 53.2374% (0.50 7.29 84.07) = 93.117% kept HA ASP- 78 - HN LEU 80 4.46 +/- 0.52 7.866% * 45.6789% (0.94 3.30 5.68) = 6.880% kept HA THR 23 - HN LEU 80 7.22 +/- 1.79 0.645% * 0.2489% (0.85 0.02 0.02) = 0.003% HB THR 23 - HN LEU 80 9.10 +/- 1.16 0.133% * 0.1042% (0.36 0.02 0.02) = 0.000% HA THR 23 - HN ALA 34 15.88 +/- 0.49 0.003% * 0.2058% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.71 +/- 0.85 0.004% * 0.0861% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 21.14 +/- 2.75 0.001% * 0.1207% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.91 +/- 0.77 0.000% * 0.2290% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.92 +/- 0.42 0.002% * 0.0402% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.23 +/- 2.00 0.000% * 0.0486% (0.17 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1297 (4.26, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 5.59, residual support = 49.6: O HA GLU- 79 - HN LEU 80 3.61 +/- 0.08 93.781% * 96.1265% (0.76 5.59 49.60) = 99.988% kept HB THR 77 - HN LEU 80 6.31 +/- 0.97 4.599% * 0.1326% (0.29 0.02 0.59) = 0.007% HA THR 39 - HN ALA 34 7.52 +/- 0.45 1.247% * 0.3082% (0.68 0.02 7.57) = 0.004% HA SER 85 - HN LEU 80 10.55 +/- 0.42 0.161% * 0.1326% (0.29 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 12.28 +/- 1.53 0.074% * 0.1071% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 13.00 +/- 0.54 0.044% * 0.1461% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 15.56 +/- 0.68 0.016% * 0.4065% (0.89 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 16.21 +/- 0.82 0.012% * 0.4212% (0.93 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 18.69 +/- 3.77 0.033% * 0.0791% (0.17 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 14.79 +/- 0.53 0.020% * 0.0886% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.84 +/- 0.66 0.003% * 0.3483% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.22 +/- 0.98 0.002% * 0.2845% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 21.12 +/- 2.30 0.003% * 0.1767% (0.39 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 25.67 +/- 1.83 0.001% * 0.3727% (0.82 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.46 +/- 0.48 0.002% * 0.1097% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.26 +/- 0.68 0.000% * 0.3361% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 24.64 +/- 0.58 0.001% * 0.0988% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 27.23 +/- 1.36 0.001% * 0.1195% (0.26 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 29.66 +/- 2.19 0.000% * 0.1097% (0.24 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 32.50 +/- 4.52 0.000% * 0.0957% (0.21 0.02 0.02) = 0.000% Distance limit 4.12 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 = 5.64, residual support = 49.6: HB3 GLU- 79 - HN LEU 80 2.45 +/- 0.22 98.281% * 96.7951% (0.79 5.64 49.60) = 99.995% kept QB GLU- 36 - HN ALA 34 5.05 +/- 0.27 1.464% * 0.3048% (0.70 0.02 0.02) = 0.005% HB3 GLU- 29 - HN ALA 34 8.38 +/- 0.63 0.080% * 0.3391% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 8.24 +/- 0.99 0.129% * 0.1049% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.94 +/- 0.75 0.028% * 0.2597% (0.60 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.07 +/- 0.94 0.015% * 0.3794% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 15.94 +/- 2.14 0.002% * 0.3141% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 17.18 +/- 2.37 0.001% * 0.4101% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 19.20 +/- 2.14 0.001% * 0.2838% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 22.73 +/- 2.15 0.000% * 0.3686% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 29.47 +/- 1.24 0.000% * 0.3137% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 27.46 +/- 3.00 0.000% * 0.1269% (0.29 0.02 0.02) = 0.000% Distance limit 3.48 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 = 3.86, residual support = 18.1: T HN ASN 35 - HN ALA 34 2.64 +/- 0.09 99.988% * 98.7794% (0.80 10.00 3.86 18.11) = 100.000% kept HN ALA 12 - HN ALA 34 17.32 +/- 3.18 0.004% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 22.17 +/- 2.47 0.000% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.64 +/- 0.46 0.005% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 18.01 +/- 2.08 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 21.49 +/- 1.25 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 30.70 +/- 4.09 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.86 +/- 0.60 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 40.6: HN LYS+ 81 - HN LEU 80 3.81 +/- 0.57 98.265% * 98.2240% (0.89 4.77 40.65) = 99.998% kept HE3 TRP 27 - HN ALA 34 9.05 +/- 1.52 1.266% * 0.1026% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - HN LEU 80 11.88 +/- 3.06 0.338% * 0.0919% (0.20 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.90 +/- 0.47 0.053% * 0.3689% (0.80 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.14 +/- 1.10 0.048% * 0.3304% (0.72 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.39 +/- 0.67 0.014% * 0.1422% (0.31 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 23.13 +/- 2.31 0.003% * 0.4597% (1.00 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 18.66 +/- 0.83 0.009% * 0.0723% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 24.29 +/- 1.10 0.002% * 0.1274% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 24.68 +/- 0.55 0.002% * 0.0807% (0.17 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.04 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 0.944, residual support = 3.43: HB THR 39 - HN ALA 34 5.92 +/- 1.68 22.898% * 44.2171% (0.61 1.50 7.57) = 43.493% kept HA GLN 30 - HN ALA 34 4.50 +/- 0.54 49.325% * 19.4324% (0.80 0.50 0.19) = 41.173% kept HB3 SER 37 - HN ALA 34 5.11 +/- 0.50 24.259% * 12.7480% (0.45 0.59 0.38) = 13.284% kept HB3 SER 82 - HN LEU 80 7.25 +/- 0.47 2.875% * 16.4974% (0.82 0.41 0.34) = 2.037% kept HA ILE 89 - HN LEU 80 10.33 +/- 0.80 0.380% * 0.3903% (0.40 0.02 0.02) = 0.006% QB SER 13 - HN ALA 34 13.82 +/- 2.39 0.094% * 0.6288% (0.65 0.02 0.02) = 0.003% HD3 PRO 52 - HN LEU 80 14.31 +/- 0.63 0.047% * 0.7552% (0.78 0.02 0.02) = 0.002% HB2 CYS 53 - HN LEU 80 13.14 +/- 0.90 0.085% * 0.3268% (0.34 0.02 0.02) = 0.001% HA GLN 30 - HN LEU 80 18.16 +/- 2.16 0.014% * 0.6971% (0.72 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 34 23.73 +/- 3.79 0.003% * 0.8973% (0.92 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 24.40 +/- 1.87 0.002% * 0.5281% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 25.47 +/- 2.45 0.002% * 0.5632% (0.58 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 23.36 +/- 0.83 0.003% * 0.3648% (0.37 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.30 +/- 0.55 0.006% * 0.1500% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 25.06 +/- 2.42 0.002% * 0.3903% (0.40 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.20 +/- 0.78 0.001% * 0.8432% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 21.86 +/- 1.47 0.004% * 0.1343% (0.14 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 28.22 +/- 1.41 0.001% * 0.4358% (0.45 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.746, support = 2.05, residual support = 5.81: HA LEU 31 - HN ALA 34 3.26 +/- 0.31 74.849% * 88.0174% (0.76 2.11 6.03) = 96.033% kept HA THR 77 - HN LEU 80 4.46 +/- 1.28 25.145% * 10.8239% (0.34 0.59 0.59) = 3.967% kept HA LEU 31 - HN LEU 80 17.96 +/- 2.61 0.004% * 0.7484% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.30 +/- 0.58 0.001% * 0.4103% (0.37 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.396, support = 3.25, residual support = 5.75: HA ASP- 78 - HN LEU 80 4.46 +/- 0.52 74.999% * 88.2126% (0.40 3.30 5.68) = 97.962% kept HA VAL 41 - HN ALA 34 5.95 +/- 0.49 15.306% * 8.7473% (0.17 0.75 9.02) = 1.982% kept HA PHE 45 - HN LEU 80 8.25 +/- 1.39 2.455% * 0.8195% (0.61 0.02 0.02) = 0.030% HA THR 23 - HN LEU 80 7.22 +/- 1.79 7.162% * 0.2361% (0.18 0.02 0.02) = 0.025% HA PHE 45 - HN ALA 34 16.58 +/- 0.63 0.027% * 0.9149% (0.69 0.02 0.02) = 0.000% HA THR 23 - HN ALA 34 15.88 +/- 0.49 0.034% * 0.2636% (0.20 0.02 0.02) = 0.000% HA VAL 41 - HN LEU 80 18.95 +/- 2.00 0.014% * 0.2089% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.91 +/- 0.77 0.003% * 0.5971% (0.45 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.33 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.698, support = 3.9, residual support = 21.6: QE LYS+ 33 - HN ALA 34 4.93 +/- 0.27 37.654% * 36.9872% (0.52 5.24 45.35) = 42.728% kept HB2 ASP- 78 - HN LEU 80 5.19 +/- 0.63 29.993% * 38.4181% (0.88 3.26 5.68) = 35.351% kept HB2 ASP- 76 - HN LEU 80 5.10 +/- 0.33 30.804% * 23.1918% (0.75 2.31 0.93) = 21.917% kept HB2 ASN 28 - HN ALA 34 9.87 +/- 0.30 0.581% * 0.1104% (0.41 0.02 0.02) = 0.002% HB2 ASN 69 - HN ALA 34 11.82 +/- 1.27 0.248% * 0.1949% (0.72 0.02 0.02) = 0.001% HB2 ASP- 86 - HN LEU 80 9.99 +/- 0.91 0.584% * 0.0325% (0.12 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 14.30 +/- 2.48 0.090% * 0.0989% (0.37 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.57 +/- 1.00 0.010% * 0.2242% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 20.08 +/- 2.45 0.011% * 0.1265% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.57 +/- 0.98 0.014% * 0.0746% (0.28 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.59 +/- 1.11 0.003% * 0.2631% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.53 +/- 1.25 0.006% * 0.0669% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 27.71 +/- 1.73 0.001% * 0.1746% (0.65 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 26.60 +/- 2.96 0.002% * 0.0363% (0.14 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.10 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.46, residual support = 49.6: HB2 GLU- 79 - HN LEU 80 3.61 +/- 0.41 97.718% * 94.6166% (0.44 5.46 49.60) = 99.993% kept HG3 GLU- 36 - HN ALA 34 7.16 +/- 0.50 1.980% * 0.2711% (0.34 0.02 0.02) = 0.006% HG2 MET 92 - HN LEU 80 11.50 +/- 1.62 0.166% * 0.2428% (0.30 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 80 13.11 +/- 1.30 0.057% * 0.6978% (0.88 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 13.70 +/- 0.95 0.042% * 0.6175% (0.78 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 15.43 +/- 0.59 0.019% * 0.7791% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.43 +/- 1.38 0.005% * 0.3869% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 18.93 +/- 1.23 0.006% * 0.2927% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.62 +/- 0.99 0.002% * 0.3268% (0.41 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 22.42 +/- 0.73 0.002% * 0.2672% (0.34 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.09 +/- 0.96 0.001% * 0.6894% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.94 +/- 0.59 0.001% * 0.2983% (0.37 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.67 +/- 1.02 0.001% * 0.2711% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 26.35 +/- 2.46 0.001% * 0.2428% (0.30 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.23 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.64, residual support = 49.6: HB3 GLU- 79 - HN LEU 80 2.45 +/- 0.22 96.254% * 97.3766% (0.78 5.64 49.60) = 99.992% kept QB GLU- 36 - HN ALA 34 5.05 +/- 0.27 1.420% * 0.3559% (0.80 0.02 0.02) = 0.005% QB GLN 32 - HN ALA 34 4.93 +/- 0.21 1.659% * 0.0778% (0.17 0.02 0.59) = 0.001% HB VAL 24 - HN LEU 80 7.52 +/- 3.50 0.523% * 0.0886% (0.20 0.02 5.46) = 0.000% HB3 GLU- 29 - HN ALA 34 8.38 +/- 0.63 0.077% * 0.2164% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 10.82 +/- 0.62 0.018% * 0.2164% (0.49 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.94 +/- 0.75 0.027% * 0.0778% (0.17 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.07 +/- 0.94 0.014% * 0.1229% (0.28 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 17.18 +/- 2.37 0.001% * 0.1938% (0.44 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 14.64 +/- 1.07 0.002% * 0.0990% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 19.20 +/- 2.14 0.001% * 0.3856% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 15.94 +/- 2.14 0.002% * 0.0697% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 22.73 +/- 2.15 0.000% * 0.3188% (0.72 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 18.67 +/- 2.16 0.001% * 0.0697% (0.16 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 26.92 +/- 2.17 0.000% * 0.1938% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 29.47 +/- 1.24 0.000% * 0.1372% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.681, support = 0.0199, residual support = 0.0199: QG1 VAL 75 - HN LEU 80 5.20 +/- 1.66 98.538% * 21.3996% (0.68 0.02 0.02) = 98.329% kept QG1 VAL 75 - HN ALA 34 12.92 +/- 0.89 1.167% * 23.8922% (0.76 0.02 0.02) = 1.300% kept QD1 LEU 115 - HN LEU 80 17.32 +/- 0.99 0.190% * 25.8487% (0.82 0.02 0.02) = 0.229% QD1 LEU 115 - HN ALA 34 19.73 +/- 0.97 0.106% * 28.8595% (0.92 0.02 0.02) = 0.142% Distance limit 4.47 A violated in 12 structures by 1.08 A, eliminated. Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.369, support = 6.46, residual support = 82.3: QD2 LEU 80 - HN LEU 80 3.03 +/- 0.42 69.293% * 54.9918% (0.40 6.45 84.07) = 84.405% kept QD1 LEU 80 - HN LEU 80 3.93 +/- 0.91 21.981% * 27.3036% (0.18 7.26 84.07) = 13.293% kept QG2 VAL 41 - HN ALA 34 4.85 +/- 0.62 7.143% * 14.4824% (0.34 2.00 9.02) = 2.291% kept QD1 LEU 73 - HN ALA 34 6.53 +/- 0.71 1.057% * 0.3546% (0.83 0.02 0.02) = 0.008% QD2 LEU 98 - HN ALA 34 7.66 +/- 0.65 0.384% * 0.0840% (0.20 0.02 0.02) = 0.001% QD1 LEU 73 - HN LEU 80 10.67 +/- 1.79 0.059% * 0.3176% (0.75 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.58 +/- 0.97 0.013% * 0.3808% (0.89 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.32 +/- 0.71 0.013% * 0.3546% (0.83 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 12.10 +/- 0.33 0.023% * 0.1059% (0.25 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.19 +/- 1.22 0.004% * 0.3176% (0.75 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 15.58 +/- 3.08 0.006% * 0.1903% (0.45 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 14.56 +/- 1.90 0.008% * 0.1297% (0.30 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.45 +/- 1.34 0.002% * 0.3410% (0.80 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 14.97 +/- 2.14 0.007% * 0.0753% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.10 +/- 0.98 0.002% * 0.1851% (0.44 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 18.84 +/- 0.76 0.002% * 0.2067% (0.49 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 17.23 +/- 3.43 0.003% * 0.0840% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 21.71 +/- 1.73 0.001% * 0.0948% (0.22 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.669, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 18.48 +/- 1.35 20.752% * 31.5414% (1.00 0.02 0.02) = 45.595% kept HB3 LEU 104 - HN ALA 34 15.78 +/- 0.38 50.683% * 7.0378% (0.22 0.02 0.02) = 24.847% kept HG3 LYS+ 121 - HN ALA 34 18.82 +/- 0.82 18.175% * 14.1725% (0.45 0.02 0.02) = 17.942% kept QD2 LEU 123 - HN LEU 80 24.52 +/- 1.34 3.758% * 28.2508% (0.89 0.02 0.02) = 7.394% kept HG3 LYS+ 121 - HN LEU 80 25.70 +/- 1.81 2.943% * 12.6939% (0.40 0.02 0.02) = 2.602% kept HB3 LEU 104 - HN LEU 80 24.84 +/- 2.07 3.689% * 6.3036% (0.20 0.02 0.02) = 1.620% kept Distance limit 4.29 A violated in 20 structures by 9.79 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.746, support = 6.05, residual support = 45.2: QB LYS+ 33 - HN ALA 34 2.87 +/- 0.26 93.798% * 50.5183% (0.74 6.10 45.35) = 97.036% kept QB LYS+ 81 - HN LEU 80 5.55 +/- 0.63 3.126% * 46.2203% (0.94 4.38 40.65) = 2.959% kept HB3 GLN 30 - HN ALA 34 5.60 +/- 0.40 2.417% * 0.0720% (0.32 0.02 0.19) = 0.004% HB3 LYS+ 38 - HN ALA 34 8.39 +/- 1.10 0.488% * 0.1062% (0.47 0.02 0.02) = 0.001% HB3 GLN 90 - HN LEU 80 11.26 +/- 0.87 0.032% * 0.2075% (0.93 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 9.79 +/- 1.96 0.101% * 0.0589% (0.26 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.43 +/- 1.76 0.005% * 0.2117% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.13 +/- 0.40 0.005% * 0.1751% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 14.85 +/- 0.68 0.006% * 0.1402% (0.63 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 16.33 +/- 0.92 0.003% * 0.1618% (0.72 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.96 +/- 0.86 0.004% * 0.1338% (0.60 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 15.59 +/- 2.19 0.005% * 0.0870% (0.39 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 17.52 +/- 1.09 0.002% * 0.1769% (0.79 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 17.05 +/- 0.42 0.002% * 0.1519% (0.68 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 19.11 +/- 2.09 0.001% * 0.2003% (0.89 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 21.24 +/- 2.43 0.001% * 0.1695% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.47 +/- 1.88 0.001% * 0.1837% (0.82 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 22.91 +/- 1.87 0.000% * 0.1747% (0.78 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.01 +/- 0.64 0.000% * 0.1338% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 27.27 +/- 3.07 0.000% * 0.1284% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 27.33 +/- 1.02 0.000% * 0.1462% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 28.73 +/- 1.31 0.000% * 0.1618% (0.72 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 23.51 +/- 1.19 0.000% * 0.0487% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 22.21 +/- 0.75 0.001% * 0.0327% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 29.23 +/- 1.04 0.000% * 0.1716% (0.77 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.54 +/- 0.61 0.000% * 0.0270% (0.12 0.02 0.02) = 0.000% Distance limit 3.38 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 = 3.76, residual support = 25.6: O QB ALA 34 - HN ALA 34 2.03 +/- 0.08 99.706% * 91.7603% (0.24 3.76 25.59) = 99.996% kept QG2 THR 77 - HN LEU 80 6.03 +/- 0.88 0.200% * 1.5322% (0.76 0.02 0.59) = 0.003% QG2 THR 23 - HN LEU 80 7.50 +/- 0.95 0.052% * 1.2379% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 38 - HN ALA 34 7.99 +/- 0.65 0.035% * 0.2441% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 11.41 +/- 0.68 0.003% * 0.7867% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.13 +/- 0.72 0.001% * 1.0235% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 12.13 +/- 0.75 0.002% * 0.3351% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.32 +/- 0.46 0.000% * 1.2669% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 16.98 +/- 1.96 0.000% * 0.5906% (0.29 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.58 +/- 0.75 0.000% * 0.2771% (0.14 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 27.03 +/- 1.39 0.000% * 0.6504% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 27.57 +/- 2.89 0.000% * 0.2952% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.482, support = 5.9, residual support = 84.1: O HB2 LEU 80 - HN LEU 80 3.26 +/- 0.18 79.983% * 22.2293% (0.26 5.53 84.07) = 55.792% kept HG LEU 80 - HN LEU 80 4.26 +/- 0.29 19.110% * 73.7155% (0.76 6.36 84.07) = 44.204% kept HG LEU 73 - HN ALA 34 8.09 +/- 0.90 0.435% * 0.1999% (0.65 0.02 0.02) = 0.003% HG12 ILE 19 - HN ALA 34 9.48 +/- 1.02 0.170% * 0.1644% (0.54 0.02 0.02) = 0.001% HG LEU 40 - HN ALA 34 9.99 +/- 1.03 0.128% * 0.0816% (0.27 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.14 +/- 1.03 0.021% * 0.2387% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.95 +/- 1.98 0.017% * 0.2417% (0.79 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 13.45 +/- 0.58 0.017% * 0.2212% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 11.16 +/- 0.85 0.055% * 0.0447% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 14.34 +/- 1.15 0.013% * 0.1737% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 16.59 +/- 0.73 0.005% * 0.2738% (0.89 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.85 +/- 0.63 0.004% * 0.2263% (0.74 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 17.52 +/- 1.44 0.004% * 0.1988% (0.65 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.75 +/- 1.30 0.011% * 0.0597% (0.20 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 18.13 +/- 0.66 0.003% * 0.2309% (0.75 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 19.10 +/- 4.08 0.003% * 0.1916% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.80 +/- 0.71 0.010% * 0.0369% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 20.92 +/- 0.55 0.001% * 0.1829% (0.60 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 19.67 +/- 1.17 0.002% * 0.0987% (0.32 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 23.94 +/- 1.83 0.001% * 0.2888% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.95 +/- 1.43 0.001% * 0.2793% (0.91 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 21.01 +/- 3.39 0.002% * 0.0665% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 22.22 +/- 2.08 0.001% * 0.0987% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 21.59 +/- 0.75 0.001% * 0.0816% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 26.25 +/- 2.34 0.000% * 0.2101% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 20.14 +/- 1.71 0.002% * 0.0419% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 24.77 +/- 1.27 0.000% * 0.0722% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 25.51 +/- 2.46 0.000% * 0.0507% (0.17 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.706, support = 0.804, residual support = 8.21: QG1 VAL 41 - HN ALA 34 4.84 +/- 0.34 52.262% * 47.6194% (0.78 0.75 9.02) = 73.995% kept HG LEU 31 - HN ALA 34 5.87 +/- 0.75 21.335% * 40.1617% (0.51 0.98 6.03) = 25.477% kept QD2 LEU 73 - HN ALA 34 6.64 +/- 1.20 10.697% * 0.6195% (0.38 0.02 0.02) = 0.197% QG2 THR 46 - HN LEU 80 7.43 +/- 0.61 4.163% * 0.9336% (0.57 0.02 0.02) = 0.116% QG1 VAL 43 - HN ALA 34 8.20 +/- 1.06 2.649% * 1.1748% (0.72 0.02 0.02) = 0.093% QD1 ILE 19 - HN ALA 34 7.01 +/- 0.91 7.219% * 0.3539% (0.22 0.02 0.02) = 0.076% QG1 VAL 43 - HN LEU 80 10.93 +/- 1.92 0.578% * 1.4209% (0.87 0.02 0.02) = 0.024% QD2 LEU 73 - HN LEU 80 11.99 +/- 1.79 0.326% * 0.7492% (0.46 0.02 0.02) = 0.007% QG2 VAL 18 - HN ALA 34 11.97 +/- 0.56 0.220% * 0.9242% (0.57 0.02 0.02) = 0.006% QG2 VAL 18 - HN LEU 80 13.83 +/- 1.13 0.098% * 1.1177% (0.69 0.02 0.02) = 0.003% HG LEU 31 - HN LEU 80 16.01 +/- 2.96 0.053% * 0.9958% (0.61 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 80 17.03 +/- 1.88 0.029% * 1.5358% (0.94 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 34 12.19 +/- 0.51 0.196% * 0.2229% (0.14 0.02 0.02) = 0.001% QD1 ILE 19 - HN LEU 80 14.73 +/- 1.34 0.068% * 0.4280% (0.26 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.21 +/- 0.74 0.035% * 0.7719% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 15.40 +/- 0.82 0.049% * 0.3838% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HN ALA 34 18.73 +/- 0.49 0.015% * 0.3173% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 21.28 +/- 1.87 0.007% * 0.2696% (0.17 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.17 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.45, residual support = 84.1: QD2 LEU 80 - HN LEU 80 3.03 +/- 0.42 93.795% * 97.1329% (0.85 6.45 84.07) = 99.991% kept QG1 VAL 83 - HN LEU 80 5.57 +/- 0.48 4.695% * 0.0837% (0.24 0.02 0.02) = 0.004% QD1 LEU 73 - HN ALA 34 6.53 +/- 0.71 1.353% * 0.2721% (0.77 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 80 10.67 +/- 1.79 0.072% * 0.3291% (0.93 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 12.10 +/- 0.33 0.029% * 0.1907% (0.54 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.32 +/- 0.71 0.017% * 0.2721% (0.77 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.58 +/- 0.97 0.016% * 0.1245% (0.35 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 15.58 +/- 3.08 0.008% * 0.2490% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.19 +/- 1.22 0.005% * 0.3291% (0.93 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.10 +/- 0.98 0.002% * 0.3100% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 18.84 +/- 0.76 0.002% * 0.2563% (0.72 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.45 +/- 1.34 0.002% * 0.1505% (0.42 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 18.14 +/- 3.17 0.003% * 0.0692% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 21.71 +/- 1.73 0.001% * 0.2307% (0.65 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.455, support = 0.0198, residual support = 0.0198: QG1 VAL 75 - HN LEU 80 5.20 +/- 1.66 98.538% * 33.4988% (0.46 0.02 0.02) = 98.856% kept QG1 VAL 75 - HN ALA 34 12.92 +/- 0.89 1.167% * 27.6972% (0.38 0.02 0.02) = 0.968% QD1 LEU 115 - HN LEU 80 17.32 +/- 0.99 0.190% * 21.2414% (0.29 0.02 0.02) = 0.121% QD1 LEU 115 - HN ALA 34 19.73 +/- 0.97 0.106% * 17.5626% (0.24 0.02 0.02) = 0.056% Distance limit 4.29 A violated in 12 structures by 1.21 A, eliminated. Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.619, support = 3.58, residual support = 25.9: O HA ALA 34 - HN ALA 34 2.79 +/- 0.03 95.594% * 59.4067% (0.63 3.56 25.59) = 97.822% kept HA LYS+ 81 - HN LEU 80 4.87 +/- 0.26 3.550% * 35.5637% (0.29 4.57 40.65) = 2.175% kept HA ASN 28 - HN ALA 34 7.59 +/- 0.34 0.246% * 0.3943% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 6.81 +/- 0.13 0.455% * 0.0928% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.54 +/- 1.69 0.105% * 0.2528% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 14.75 +/- 2.69 0.006% * 0.4769% (0.89 0.02 0.02) = 0.000% HA THR 26 - HN ALA 34 10.74 +/- 0.56 0.031% * 0.0730% (0.14 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 17.18 +/- 0.84 0.002% * 0.4211% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 13.86 +/- 1.76 0.008% * 0.0883% (0.17 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 20.81 +/- 1.34 0.001% * 0.4654% (0.87 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.35 +/- 0.57 0.000% * 0.3848% (0.72 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 22.40 +/- 2.34 0.000% * 0.4037% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 23.20 +/- 2.74 0.000% * 0.3058% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 23.34 +/- 1.76 0.000% * 0.3027% (0.57 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 23.87 +/- 1.40 0.000% * 0.2260% (0.42 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 25.59 +/- 0.86 0.000% * 0.3482% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.79 +/- 0.65 0.000% * 0.1869% (0.35 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 24.82 +/- 1.98 0.000% * 0.1287% (0.24 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.46 +/- 2.18 0.000% * 0.3661% (0.69 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 26.73 +/- 2.48 0.000% * 0.1122% (0.21 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.585, support = 2.03, residual support = 5.74: HA LEU 31 - HN ALA 34 3.26 +/- 0.31 74.849% * 84.5880% (0.60 2.11 6.03) = 94.716% kept HA THR 77 - HN LEU 80 4.46 +/- 1.28 25.145% * 14.0465% (0.36 0.59 0.59) = 5.284% kept HA LEU 31 - HN LEU 80 17.96 +/- 2.61 0.004% * 0.9712% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.30 +/- 0.58 0.001% * 0.3943% (0.29 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.714, support = 4.04, residual support = 23.7: QE LYS+ 33 - HN ALA 34 4.93 +/- 0.27 37.654% * 41.2820% (0.60 5.24 45.35) = 47.270% kept HB2 ASP- 78 - HN LEU 80 5.19 +/- 0.63 29.993% * 39.8614% (0.93 3.26 5.68) = 36.357% kept HB2 ASP- 76 - HN LEU 80 5.10 +/- 0.33 30.804% * 17.4734% (0.57 2.31 0.93) = 16.368% kept HB2 ASN 28 - HN ALA 34 9.87 +/- 0.30 0.581% * 0.1334% (0.51 0.02 0.02) = 0.002% HB2 ASP- 86 - HN LEU 80 9.99 +/- 0.91 0.584% * 0.0694% (0.26 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 11.82 +/- 1.27 0.248% * 0.1004% (0.38 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 14.30 +/- 2.48 0.090% * 0.1614% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 20.08 +/- 2.45 0.011% * 0.1907% (0.72 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.57 +/- 0.98 0.014% * 0.1004% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.57 +/- 1.00 0.010% * 0.1251% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.53 +/- 1.25 0.006% * 0.1214% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.59 +/- 1.11 0.003% * 0.2022% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 27.71 +/- 1.73 0.001% * 0.1214% (0.46 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 26.60 +/- 2.96 0.002% * 0.0574% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.06 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.46, residual support = 49.6: HB2 GLU- 79 - HN LEU 80 3.61 +/- 0.41 97.718% * 95.3644% (0.46 5.46 49.60) = 99.994% kept HG3 GLU- 36 - HN ALA 34 7.16 +/- 0.50 1.980% * 0.2024% (0.27 0.02 0.02) = 0.004% HG2 MET 92 - HN LEU 80 11.50 +/- 1.62 0.166% * 0.2447% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 80 13.11 +/- 1.30 0.057% * 0.7033% (0.93 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 13.70 +/- 0.95 0.042% * 0.6224% (0.82 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 15.43 +/- 0.59 0.019% * 0.5815% (0.77 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 18.93 +/- 1.23 0.006% * 0.2950% (0.39 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.43 +/- 1.38 0.005% * 0.2888% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.62 +/- 0.99 0.002% * 0.2439% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 22.42 +/- 0.73 0.002% * 0.2693% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.09 +/- 0.96 0.001% * 0.5146% (0.68 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.94 +/- 0.59 0.001% * 0.2227% (0.29 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 26.35 +/- 2.46 0.001% * 0.2447% (0.32 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 25.67 +/- 1.02 0.001% * 0.2024% (0.27 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.32 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.753, support = 6.75, residual support = 43.0: O HA LYS+ 33 - HN ALA 34 3.61 +/- 0.03 72.671% * 80.0950% (0.78 6.84 45.35) = 94.772% kept HA GLN 32 - HN ALA 34 4.54 +/- 0.30 19.316% * 16.5670% (0.22 5.09 0.59) = 5.211% kept HB2 SER 82 - HN LEU 80 6.86 +/- 0.43 1.706% * 0.2539% (0.85 0.02 0.34) = 0.007% HB2 SER 37 - HN ALA 34 6.13 +/- 0.79 4.335% * 0.0521% (0.17 0.02 0.38) = 0.004% HA GLU- 29 - HN ALA 34 7.50 +/- 0.40 0.938% * 0.2259% (0.75 0.02 0.02) = 0.003% HA VAL 70 - HN ALA 34 8.73 +/- 0.65 0.407% * 0.2030% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.38 +/- 1.25 0.439% * 0.1490% (0.50 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 12.05 +/- 0.58 0.055% * 0.2214% (0.74 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 11.45 +/- 0.84 0.080% * 0.0874% (0.29 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 17.58 +/- 2.36 0.007% * 0.2732% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 17.48 +/- 1.03 0.006% * 0.2678% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 13.23 +/- 0.58 0.031% * 0.0437% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 23.10 +/- 2.39 0.001% * 0.2831% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 23.00 +/- 1.62 0.001% * 0.2456% (0.82 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 23.78 +/- 3.80 0.001% * 0.2099% (0.70 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 24.67 +/- 1.14 0.001% * 0.2456% (0.82 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.04 +/- 0.71 0.001% * 0.2030% (0.68 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 21.27 +/- 2.60 0.002% * 0.0787% (0.26 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.86 +/- 0.85 0.001% * 0.1232% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 26.01 +/- 2.44 0.001% * 0.0630% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.55 +/- 0.76 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 30.56 +/- 1.87 0.000% * 0.0722% (0.24 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.332, support = 0.0199, residual support = 0.115: HN GLN 30 - HN ALA 34 6.23 +/- 0.37 77.700% * 3.3143% (0.17 1.00 0.02 0.19) = 56.873% kept HN GLU- 29 - HN ALA 34 8.39 +/- 0.34 13.053% * 11.4785% (0.61 1.00 0.02 0.02) = 33.090% kept HN ASP- 86 - HN LEU 80 9.46 +/- 0.67 7.555% * 3.7738% (0.20 1.00 0.02 0.02) = 6.297% kept HN VAL 18 - HN ALA 34 14.33 +/- 0.64 0.566% * 13.7422% (0.72 1.00 0.02 0.02) = 1.718% kept HN GLU- 29 - HN LEU 80 14.86 +/- 2.36 0.595% * 10.2810% (0.54 1.00 0.02 0.02) = 1.352% kept HN VAL 18 - HN LEU 80 19.07 +/- 0.98 0.102% * 12.3085% (0.65 1.00 0.02 0.02) = 0.278% HN GLN 30 - HN LEU 80 15.70 +/- 2.29 0.414% * 2.9685% (0.16 1.00 0.02 0.02) = 0.272% T HN ASP- 86 - HN ALA 34 27.38 +/- 2.76 0.013% * 42.1332% (0.22 10.00 0.02 0.02) = 0.121% Distance limit 3.66 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.234, support = 0.0198, residual support = 0.108: HN GLN 30 - HN ALA 34 6.23 +/- 0.37 77.700% * 2.6057% (0.11 1.00 0.02 0.19) = 52.564% kept HN GLU- 29 - HN ALA 34 8.39 +/- 0.34 13.053% * 10.1298% (0.41 1.00 0.02 0.02) = 34.329% kept HN ASP- 86 - HN LEU 80 9.46 +/- 0.67 7.555% * 4.0782% (0.17 1.00 0.02 0.02) = 7.999% kept HN VAL 18 - HN ALA 34 14.33 +/- 0.64 0.566% * 15.4172% (0.63 1.00 0.02 0.02) = 2.266% kept HN GLU- 29 - HN LEU 80 14.86 +/- 2.36 0.595% * 12.2517% (0.50 1.00 0.02 0.02) = 1.894% kept HN VAL 18 - HN LEU 80 19.07 +/- 0.98 0.102% * 18.6466% (0.76 1.00 0.02 0.02) = 0.495% HN GLN 30 - HN LEU 80 15.70 +/- 2.29 0.414% * 3.1515% (0.13 1.00 0.02 0.02) = 0.339% T HN ASP- 86 - HN ALA 34 27.38 +/- 2.76 0.013% * 33.7193% (0.14 10.00 0.02 0.02) = 0.114% Distance limit 3.64 A violated in 20 structures by 2.34 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.86, residual support = 18.1: T HN ASN 35 - HN ALA 34 2.64 +/- 0.09 99.988% * 98.3004% (0.54 10.00 3.86 18.11) = 100.000% kept HN ALA 12 - HN ALA 34 17.32 +/- 3.18 0.004% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 22.17 +/- 2.47 0.000% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.64 +/- 0.46 0.005% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 18.01 +/- 2.08 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 21.49 +/- 1.25 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 30.70 +/- 4.09 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.86 +/- 0.60 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 40.6: HN LYS+ 81 - HN LEU 80 3.81 +/- 0.57 98.276% * 98.5452% (0.94 4.77 40.65) = 99.999% kept HE3 TRP 27 - HN ALA 34 9.05 +/- 1.52 1.267% * 0.0532% (0.12 0.02 0.02) = 0.001% HE3 TRP 27 - HN LEU 80 11.88 +/- 3.06 0.338% * 0.0643% (0.15 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.14 +/- 1.10 0.048% * 0.3738% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.90 +/- 0.47 0.053% * 0.3090% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.39 +/- 0.67 0.014% * 0.1417% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 23.13 +/- 2.31 0.003% * 0.3415% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 24.29 +/- 1.10 0.002% * 0.1713% (0.39 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.11 A, kept. Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 684 with multiple volume contributions : 288 eliminated by violation filter : 55 Peaks: selected : 1103 without assignment : 66 with assignment : 1037 with unique assignment : 778 with multiple assignment : 259 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 908 Atoms with eliminated volume contribution > 2.5: QD2 LEU 31 2.9 HN ALA 34 2.7 HN ASP- 62 2.7 HN THR 94 3.0 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.54, support = 3.21, residual support = 47.0: O T HB2 GLU- 14 - HA GLU- 14 2.68 +/- 0.20 87.370% * 27.7351% (0.39 10.00 2.96 48.05) = 75.599% kept * O T HG2 MET 11 - HA MET 11 3.88 +/- 0.32 11.027% * 70.8328% (1.00 10.00 4.00 43.70) = 24.367% kept T HB2 GLU- 14 - HA MET 11 9.94 +/- 2.24 1.499% * 0.7068% (1.00 10.00 0.02 0.02) = 0.033% T HG2 MET 11 - HA GLU- 14 10.11 +/- 1.18 0.057% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 10.06 +/- 1.53 0.044% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 16.06 +/- 1.97 0.004% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.59 +/- 1.34 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.82 +/- 1.49 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 31.72 +/- 2.18 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 35.01 +/- 2.62 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 28.59 +/- 2.23 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.63 +/- 1.71 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.88 +/- 3.47 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.00 +/- 2.95 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 27.47 +/- 1.63 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.37 +/- 3.10 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.679, support = 3.47, residual support = 45.9: O T HB3 GLU- 14 - HA GLU- 14 2.78 +/- 0.24 73.522% * 26.7596% (0.37 10.00 2.96 48.05) = 51.083% kept * O T HG3 MET 11 - HA MET 11 3.46 +/- 0.59 26.133% * 72.0852% (1.00 10.00 4.00 43.70) = 48.912% kept T HB3 GLU- 14 - HA MET 11 9.80 +/- 1.96 0.271% * 0.6819% (0.95 10.00 0.02 0.02) = 0.005% T HG3 MET 11 - HA GLU- 14 9.93 +/- 1.11 0.055% * 0.2829% (0.39 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 13.15 +/- 1.91 0.012% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 19.69 +/- 4.11 0.003% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 15.23 +/- 1.16 0.003% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.54 +/- 2.33 0.000% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 21.34 +/- 1.84 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 22.09 +/- 1.50 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.98 +/- 3.31 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 30.10 +/- 2.30 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.60 +/- 1.87 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 36.62 +/- 3.46 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.533, support = 3.42, residual support = 45.7: O T HA GLU- 14 - HB2 GLU- 14 2.68 +/- 0.20 82.135% * 12.3426% (0.15 10.00 2.96 48.05) = 54.466% kept * O T HA MET 11 - HG2 MET 11 3.88 +/- 0.32 10.278% * 80.1718% (1.00 10.00 4.00 43.70) = 44.272% kept HA ALA 12 - HG2 MET 11 4.78 +/- 0.78 3.829% * 6.0246% (0.53 1.00 2.86 12.26) = 1.239% kept T HA MET 11 - HB2 GLU- 14 9.94 +/- 2.24 1.292% * 0.3002% (0.37 10.00 0.02 0.02) = 0.021% T HA GLU- 14 - HG2 MET 11 10.11 +/- 1.18 0.053% * 0.3296% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 6.96 +/- 1.38 1.100% * 0.0158% (0.20 1.00 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 ARG+ 54 5.96 +/- 0.80 1.123% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.55 +/- 0.20 0.172% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 14.30 +/- 1.74 0.005% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 14.17 +/- 1.15 0.005% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.55 +/- 2.45 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.23 +/- 0.74 0.004% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 20.51 +/- 2.53 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 22.38 +/- 1.84 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.82 +/- 2.55 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.28 +/- 2.75 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 23.68 +/- 2.60 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.04 +/- 2.48 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 19.09 +/- 1.24 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.82 +/- 1.49 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 20.30 +/- 2.32 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 31.94 +/- 3.91 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.90 +/- 2.08 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.00 +/- 3.21 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 35.01 +/- 2.62 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 24.95 +/- 0.48 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 29.13 +/- 2.01 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 34.55 +/- 2.73 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 29.46 +/- 2.49 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 43.11 +/- 4.27 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.50 +/- 1.34 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 38.11 +/- 2.52 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 35.41 +/- 2.93 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 44.02 +/- 4.49 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 28.89 +/- 0.77 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 31.90 +/- 2.24 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.885, support = 3.28, residual support = 44.1: * O T QB MET 11 - HG2 MET 11 2.28 +/- 0.15 55.735% * 66.1248% (1.00 10.00 3.31 43.70) = 85.545% kept O T QG GLU- 14 - HB2 GLU- 14 2.39 +/- 0.16 42.863% * 14.0193% (0.21 10.00 3.18 48.05) = 13.948% kept T QG GLU- 15 - HB2 GLU- 14 5.24 +/- 0.92 1.214% * 17.9811% (0.27 10.00 2.21 0.76) = 0.507% T QB MET 11 - HB2 GLU- 14 9.34 +/- 1.99 0.139% * 0.2476% (0.37 10.00 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 9.23 +/- 1.75 0.029% * 0.3744% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 12.00 +/- 1.30 0.003% * 0.4802% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 18.76 +/- 4.24 0.001% * 0.2482% (0.38 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.01 +/- 2.35 0.007% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 14.86 +/- 1.85 0.001% * 0.0929% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.53 +/- 2.36 0.001% * 0.0150% (0.23 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.47 +/- 0.52 0.001% * 0.0099% (0.01 10.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 13.06 +/- 1.34 0.002% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 13.77 +/- 0.77 0.001% * 0.0039% (0.06 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 21.36 +/- 2.27 0.000% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.73 +/- 1.00 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.52 +/- 0.71 0.000% * 0.0464% (0.07 10.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 15.00 +/- 1.03 0.001% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.42 +/- 1.74 0.000% * 0.0362% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.82 +/- 2.44 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.26 +/- 0.53 0.000% * 0.0031% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 21.89 +/- 2.83 0.000% * 0.0062% (0.09 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 31.54 +/- 2.05 0.000% * 0.0639% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 18.15 +/- 1.08 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 30.35 +/- 4.12 0.000% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.67 +/- 1.76 0.000% * 0.0038% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 25.82 +/- 1.90 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 29.70 +/- 2.46 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 29.72 +/- 2.51 0.000% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 33.55 +/- 2.25 0.000% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 34.85 +/- 1.12 0.000% * 0.0240% (0.04 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 30.80 +/- 2.21 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 37.48 +/- 3.25 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 38.80 +/- 3.02 0.000% * 0.0248% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 44.8: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.994% * 72.5786% (1.00 10.00 4.00 43.70) = 73.842% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.995% * 25.7103% (0.35 10.00 3.00 48.05) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 10.55 +/- 1.53 0.002% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.44 +/- 1.81 0.003% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 8.36 +/- 0.73 0.005% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.11 +/- 2.33 0.001% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 22.57 +/- 2.13 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 14.93 +/- 1.61 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 20.39 +/- 3.86 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 30.50 +/- 2.07 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 20.68 +/- 2.34 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 14.06 +/- 1.04 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 22.28 +/- 2.21 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 27.38 +/- 1.80 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 18.87 +/- 0.71 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 29.63 +/- 3.01 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.43 +/- 0.96 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 35.27 +/- 2.57 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 28.09 +/- 2.70 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 24.78 +/- 0.72 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 37.18 +/- 3.23 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.754, support = 3.69, residual support = 44.5: * O T HA MET 11 - HG3 MET 11 3.46 +/- 0.59 24.876% * 80.7929% (1.00 10.00 4.00 43.70) = 70.552% kept O T HA GLU- 14 - HB3 GLU- 14 2.78 +/- 0.24 67.705% * 11.7923% (0.15 10.00 2.96 48.05) = 28.027% kept HA ALA 12 - HG3 MET 11 4.46 +/- 0.78 6.591% * 6.1293% (0.53 1.00 2.88 12.26) = 1.418% kept T HA MET 11 - HB3 GLU- 14 9.80 +/- 1.96 0.253% * 0.2868% (0.36 10.00 0.02 0.02) = 0.003% T HA GLU- 14 - HG3 MET 11 9.93 +/- 1.11 0.049% * 0.3321% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 6.79 +/- 0.99 0.517% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 14.18 +/- 2.13 0.006% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 18.71 +/- 2.30 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.45 +/- 2.31 0.001% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 22.35 +/- 2.12 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 27.65 +/- 2.90 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 30.15 +/- 2.84 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 23.68 +/- 2.37 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 26.14 +/- 2.28 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 31.75 +/- 4.38 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 20.64 +/- 1.97 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 34.80 +/- 3.68 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 28.98 +/- 2.36 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 34.60 +/- 2.52 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 42.90 +/- 4.79 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 29.74 +/- 2.06 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 37.92 +/- 2.97 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 35.42 +/- 2.78 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 43.84 +/- 4.99 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 3.28, residual support = 44.6: * O T QB MET 11 - HG3 MET 11 2.48 +/- 0.14 42.417% * 81.3901% (1.00 10.00 3.31 43.70) = 79.039% kept O T QG GLU- 14 - HB3 GLU- 14 2.36 +/- 0.14 55.943% * 16.3595% (0.20 10.00 3.18 48.05) = 20.953% kept T QG GLU- 15 - HB3 GLU- 14 5.21 +/- 1.11 1.520% * 0.2098% (0.26 10.00 0.02 0.76) = 0.007% T QB MET 11 - HB3 GLU- 14 9.23 +/- 1.62 0.069% * 0.2890% (0.36 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HG3 MET 11 9.05 +/- 1.82 0.036% * 0.4608% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.95 +/- 1.26 0.004% * 0.5910% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 18.68 +/- 4.27 0.001% * 0.3055% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 14.45 +/- 1.90 0.002% * 0.1084% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.24 +/- 2.11 0.006% * 0.0141% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.75 +/- 2.11 0.001% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 21.21 +/- 2.51 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 25.64 +/- 2.75 0.000% * 0.0494% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 21.89 +/- 2.48 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 30.16 +/- 4.53 0.000% * 0.0203% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 22.98 +/- 2.11 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 26.01 +/- 2.19 0.000% * 0.0089% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 33.42 +/- 2.35 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 29.80 +/- 2.21 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.88 +/- 2.30 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 30.69 +/- 2.21 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 37.31 +/- 3.69 0.000% * 0.0335% (0.41 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 38.62 +/- 3.46 0.000% * 0.0305% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 44.8: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.997% * 71.8618% (1.00 10.00 4.00 43.70) = 73.842% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.998% * 25.4564% (0.35 10.00 3.00 48.05) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 10.44 +/- 1.81 0.003% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.55 +/- 1.53 0.002% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 11.09 +/- 1.58 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 16.55 +/- 2.18 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 32.04 +/- 2.11 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 37.17 +/- 3.40 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 24.31 +/- 1.73 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 27.38 +/- 1.80 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 35.27 +/- 2.57 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 24.63 +/- 2.32 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 28.62 +/- 2.79 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 33.36 +/- 2.80 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 27.08 +/- 2.13 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 35.83 +/- 3.09 0.000% * 0.0097% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.926, support = 3.38, residual support = 44.1: * O T HA MET 11 - QB MET 11 2.27 +/- 0.11 56.835% * 85.1002% (1.00 10.00 3.38 43.70) = 91.430% kept O T HA GLU- 14 - QG GLU- 14 2.54 +/- 0.54 39.909% * 11.3536% (0.13 10.00 3.47 48.05) = 8.566% kept T HA MET 11 - QG GLU- 14 8.49 +/- 2.00 0.314% * 0.2762% (0.32 10.00 0.02 0.02) = 0.002% HA ALA 12 - QB MET 11 4.16 +/- 0.22 1.642% * 0.0448% (0.53 1.00 0.02 12.26) = 0.001% T HA GLU- 14 - QG GLU- 15 4.94 +/- 0.58 0.685% * 0.0843% (0.10 10.00 0.02 0.76) = 0.001% T HA GLU- 14 - QB MET 11 8.83 +/- 1.06 0.028% * 0.3499% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 5.86 +/- 1.41 0.504% * 0.0145% (0.17 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.48 +/- 1.34 0.006% * 0.2052% (0.24 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 8.97 +/- 1.96 0.042% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.14 +/- 1.09 0.001% * 0.2047% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 9.26 +/- 0.81 0.014% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.92 +/- 1.93 0.001% * 0.2756% (0.32 10.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.55 +/- 1.48 0.009% * 0.0052% (0.06 1.00 0.02 0.12) = 0.000% HA MET 11 - HG3 GLU- 36 18.03 +/- 4.12 0.004% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 24.65 +/- 2.32 0.000% * 0.8491% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 13.35 +/- 1.72 0.003% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 17.91 +/- 2.50 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 28.42 +/- 3.67 0.000% * 0.4818% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 16.88 +/- 1.56 0.000% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.34 +/- 2.82 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 20.48 +/- 1.75 0.000% * 0.0255% (0.30 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 15.90 +/- 1.54 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.68 +/- 2.49 0.000% * 0.0786% (0.92 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.12 +/- 0.55 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.89 +/- 2.20 0.000% * 0.0156% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 23.30 +/- 1.99 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.69 +/- 1.24 0.000% * 0.0600% (0.07 10.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.94 +/- 1.05 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 18.52 +/- 1.65 0.000% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 17.14 +/- 0.68 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.10 +/- 2.97 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.90 +/- 0.95 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 21.73 +/- 0.75 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 25.90 +/- 1.82 0.000% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 30.73 +/- 2.19 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 38.34 +/- 3.94 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 26.47 +/- 1.89 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.02 +/- 0.73 0.000% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 30.87 +/- 1.06 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 33.93 +/- 2.41 0.000% * 0.0319% (0.38 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 28.87 +/- 0.57 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 39.14 +/- 4.15 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 31.53 +/- 2.39 0.000% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 31.34 +/- 1.59 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 35.16 +/- 2.57 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 27.61 +/- 1.01 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 34.35 +/- 3.27 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.04 +/- 0.92 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.866, support = 3.29, residual support = 44.6: * O T HG2 MET 11 - QB MET 11 2.28 +/- 0.15 54.997% * 73.8446% (1.00 10.00 3.31 43.70) = 80.141% kept O T HB2 GLU- 14 - QG GLU- 14 2.39 +/- 0.16 42.074% * 23.9110% (0.32 10.00 3.18 48.05) = 19.852% kept T HB2 GLU- 14 - QG GLU- 15 5.24 +/- 0.92 1.203% * 0.1776% (0.24 10.00 0.02 0.76) = 0.004% T HB2 GLU- 14 - QB MET 11 9.34 +/- 1.99 0.139% * 0.7368% (1.00 10.00 0.02 0.02) = 0.002% HB2 PRO 68 - QG GLU- 15 6.21 +/- 1.48 1.537% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 14 9.23 +/- 1.75 0.028% * 0.2396% (0.32 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 12.00 +/- 1.30 0.003% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 18.76 +/- 4.24 0.001% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 10.47 +/- 1.66 0.014% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 14.86 +/- 1.85 0.001% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 14.53 +/- 2.09 0.001% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.77 +/- 0.92 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 21.88 +/- 1.45 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 24.42 +/- 1.74 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.52 +/- 0.71 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 31.54 +/- 2.05 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 28.58 +/- 1.65 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 31.20 +/- 0.91 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 25.55 +/- 2.50 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 20.76 +/- 1.16 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 22.09 +/- 1.89 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 24.65 +/- 1.67 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 18.31 +/- 1.42 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 33.26 +/- 1.50 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 33.23 +/- 2.77 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 29.79 +/- 2.29 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.09 +/- 1.61 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 24.46 +/- 1.91 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 31.89 +/- 2.58 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 34.85 +/- 1.12 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 28.91 +/- 0.71 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 27.03 +/- 0.65 0.000% * 0.0012% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.796, support = 3.25, residual support = 44.7: * O T HG3 MET 11 - QB MET 11 2.48 +/- 0.14 42.390% * 64.2177% (1.00 10.00 3.31 43.70) = 70.767% kept O T HB3 GLU- 14 - QG GLU- 14 2.36 +/- 0.14 55.910% * 19.7139% (0.31 10.00 3.18 48.05) = 28.653% kept T HB3 GLU- 14 - QG GLU- 15 5.21 +/- 1.11 1.519% * 14.6452% (0.23 10.00 2.09 0.76) = 0.578% T HB3 GLU- 14 - QB MET 11 9.23 +/- 1.62 0.069% * 0.6075% (0.95 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 9.05 +/- 1.82 0.036% * 0.2084% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.95 +/- 1.26 0.004% * 0.1548% (0.24 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 14.45 +/- 1.90 0.002% * 0.0757% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 9.47 +/- 1.48 0.025% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 18.68 +/- 4.27 0.001% * 0.0800% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 10.79 +/- 2.06 0.021% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.21 +/- 1.37 0.012% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 17.98 +/- 3.52 0.001% * 0.0112% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 14.02 +/- 1.60 0.002% * 0.0064% (0.10 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.46 +/- 1.55 0.001% * 0.0106% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.50 +/- 0.65 0.004% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.53 +/- 2.05 0.000% * 0.0198% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 18.83 +/- 2.05 0.000% * 0.0143% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.37 +/- 1.12 0.001% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.25 +/- 2.04 0.000% * 0.0579% (0.09 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.17 +/- 1.10 0.000% * 0.0430% (0.07 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.19 +/- 2.70 0.000% * 0.0441% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 18.78 +/- 0.89 0.000% * 0.0069% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.65 +/- 1.55 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 19.98 +/- 0.71 0.000% * 0.0055% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 27.13 +/- 1.81 0.000% * 0.0288% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 33.00 +/- 2.89 0.000% * 0.0179% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 31.04 +/- 1.10 0.000% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 30.07 +/- 1.32 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.3: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.01 99.995% * 99.1918% (0.82 10.00 2.00 12.27) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 14.51 +/- 2.85 0.003% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 19.83 +/- 3.34 0.000% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 18.40 +/- 1.72 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 19.91 +/- 2.09 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.97 +/- 3.04 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 21.96 +/- 2.24 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 29.55 +/- 2.43 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.10 +/- 2.16 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 30.39 +/- 1.85 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 31.30 +/- 4.48 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 35.18 +/- 1.70 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 30.28 +/- 2.50 0.000% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.3: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.01 96.979% * 95.7903% (0.82 10.00 2.00 12.27) = 99.891% kept HA MET 11 - QB ALA 12 3.92 +/- 0.23 2.637% * 3.8110% (0.24 1.00 2.77 12.26) = 0.108% HA GLU- 14 - QB ALA 12 5.67 +/- 0.71 0.384% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.36 +/- 2.51 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 24.40 +/- 2.04 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 33.70 +/- 3.54 0.000% * 0.0990% (0.85 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 26.22 +/- 2.83 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 32.96 +/- 3.41 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 34.80 +/- 3.35 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.938, support = 1.99, residual support = 9.89: * O T QB SER 13 - HA SER 13 2.41 +/- 0.14 78.265% * 64.1257% (1.00 10.00 1.93 7.66) = 87.556% kept O T HB3 SER 37 - HA SER 37 3.02 +/- 0.07 21.268% * 33.5377% (0.51 10.00 2.41 25.55) = 12.443% kept HB THR 39 - HA SER 37 6.32 +/- 0.91 0.353% * 0.0354% (0.53 1.00 0.02 2.37) = 0.000% T HB3 SER 37 - HA SER 13 12.34 +/- 2.33 0.009% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 12.77 +/- 2.96 0.013% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 8.02 +/- 0.42 0.062% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.01 +/- 2.30 0.004% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 12.65 +/- 0.73 0.004% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.44 +/- 0.89 0.014% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.77 +/- 2.93 0.006% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.83 +/- 1.85 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.82 +/- 0.48 0.002% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.67 +/- 1.10 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.31 +/- 0.57 0.001% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 22.06 +/- 1.08 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.03 +/- 0.76 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.97 +/- 0.58 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.93 +/- 0.99 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 32.90 +/- 2.87 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 30.62 +/- 3.77 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 36.21 +/- 1.89 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 32.51 +/- 1.49 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 35.02 +/- 1.42 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.20 +/- 0.98 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.939, support = 1.99, residual support = 9.98: * O T HA SER 13 - QB SER 13 2.41 +/- 0.14 78.118% * 63.0953% (1.00 10.00 1.93 7.66) = 87.048% kept O T HA SER 37 - HB3 SER 37 3.02 +/- 0.07 21.229% * 34.5448% (0.53 10.00 2.41 25.55) = 12.951% kept HA GLU- 15 - QB SER 13 6.99 +/- 0.65 0.176% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 12.34 +/- 2.33 0.009% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 12.77 +/- 2.96 0.013% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 6.12 +/- 0.33 0.309% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.25 +/- 0.84 0.059% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 9.56 +/- 1.68 0.045% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.23 +/- 1.23 0.020% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 10.04 +/- 0.76 0.017% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 16.49 +/- 1.92 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.27 +/- 1.26 0.002% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.83 +/- 1.85 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.67 +/- 1.10 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 20.44 +/- 1.71 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 16.68 +/- 2.48 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 19.28 +/- 1.37 0.000% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.38 +/- 0.95 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 20.45 +/- 1.55 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 18.41 +/- 1.83 0.001% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 23.77 +/- 1.31 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 24.55 +/- 0.66 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.971, support = 3.01, residual support = 47.8: * O T HB2 GLU- 14 - HA GLU- 14 2.68 +/- 0.20 87.358% * 70.8449% (1.00 10.00 2.96 48.05) = 95.284% kept O T HG2 MET 11 - HA MET 11 3.88 +/- 0.32 11.025% * 27.7398% (0.39 10.00 4.00 43.70) = 4.709% kept T HB2 GLU- 14 - HA MET 11 9.94 +/- 2.24 1.498% * 0.2780% (0.39 10.00 0.02 0.02) = 0.006% T HG2 MET 11 - HA GLU- 14 10.11 +/- 1.18 0.057% * 0.7069% (1.00 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 10.06 +/- 1.53 0.044% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 14.57 +/- 1.97 0.006% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 17.99 +/- 4.39 0.009% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 16.06 +/- 1.97 0.004% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.59 +/- 1.34 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.82 +/- 1.49 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 28.59 +/- 2.23 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.63 +/- 1.71 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 31.72 +/- 2.18 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 35.01 +/- 2.62 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 36.88 +/- 3.47 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.00 +/- 2.95 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.814, support = 3.43, residual support = 46.4: * O T QG GLU- 14 - HA GLU- 14 2.54 +/- 0.54 40.693% * 45.0668% (1.00 10.00 3.47 48.05) = 74.925% kept O T QB MET 11 - HA MET 11 2.27 +/- 0.11 58.240% * 10.0127% (0.22 10.00 3.38 43.70) = 23.824% kept T QG GLU- 15 - HA GLU- 14 4.94 +/- 0.58 0.703% * 43.4925% (0.97 10.00 2.37 0.76) = 1.248% kept T QG GLU- 14 - HA MET 11 8.49 +/- 2.00 0.321% * 0.1769% (0.39 10.00 0.02 0.02) = 0.002% T QB MET 11 - HA GLU- 14 8.83 +/- 1.06 0.029% * 0.2551% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 11.48 +/- 1.34 0.006% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 16.84 +/- 1.63 0.001% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.22 +/- 1.67 0.004% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.31 +/- 1.86 0.001% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 20.31 +/- 4.93 0.002% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 25.25 +/- 2.75 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 20.75 +/- 2.52 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 22.49 +/- 1.49 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 30.17 +/- 1.85 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 30.26 +/- 2.51 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 30.31 +/- 1.98 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 37.04 +/- 3.51 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 38.36 +/- 3.51 0.000% * 0.0039% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.981, support = 2.97, residual support = 47.8: * O T HA GLU- 14 - HB2 GLU- 14 2.68 +/- 0.20 83.182% * 81.8185% (1.00 10.00 2.96 48.05) = 97.858% kept O T HA MET 11 - HG2 MET 11 3.88 +/- 0.32 10.468% * 12.5962% (0.15 10.00 4.00 43.70) = 1.896% kept HA ALA 12 - HG2 MET 11 4.78 +/- 0.78 3.866% * 4.2896% (0.37 1.00 2.86 12.26) = 0.238% T HA MET 11 - HB2 GLU- 14 9.94 +/- 2.24 1.299% * 0.3364% (0.41 10.00 0.02 0.02) = 0.006% HA ALA 12 - HB2 GLU- 14 6.96 +/- 1.38 1.119% * 0.0802% (0.98 1.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 10.11 +/- 1.18 0.054% * 0.3064% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.55 +/- 2.45 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.23 +/- 0.74 0.004% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 14.17 +/- 1.15 0.005% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 24.35 +/- 1.67 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.82 +/- 1.49 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 22.38 +/- 1.84 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.04 +/- 2.48 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.50 +/- 1.34 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 35.41 +/- 2.93 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 27.82 +/- 2.55 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 25.77 +/- 0.36 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.90 +/- 2.08 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 35.01 +/- 2.62 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 31.87 +/- 2.47 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 34.55 +/- 2.73 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 31.90 +/- 2.24 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.28 +/- 2.75 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 24.95 +/- 0.48 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.38 +/- 1.25 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 35.00 +/- 3.21 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 44.02 +/- 4.49 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 36.47 +/- 2.92 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 43.11 +/- 4.27 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 45.33 +/- 4.03 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.833, support = 3.19, residual support = 46.1: * O T QG GLU- 14 - HB2 GLU- 14 2.39 +/- 0.16 42.863% * 45.4322% (1.00 10.00 3.18 48.05) = 76.744% kept O T QB MET 11 - HG2 MET 11 2.28 +/- 0.15 55.736% * 9.6322% (0.21 10.00 3.31 43.70) = 21.157% kept T QG GLU- 15 - HB2 GLU- 14 5.24 +/- 0.92 1.214% * 43.8452% (0.97 10.00 2.21 0.76) = 2.097% kept T QB MET 11 - HB2 GLU- 14 9.34 +/- 1.99 0.139% * 0.2572% (0.57 10.00 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 9.23 +/- 1.75 0.029% * 0.1701% (0.37 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 12.00 +/- 1.30 0.003% * 0.1642% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.01 +/- 2.35 0.007% * 0.0450% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.47 +/- 0.52 0.001% * 0.0459% (0.10 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.53 +/- 2.36 0.001% * 0.0453% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 14.12 +/- 2.19 0.002% * 0.0140% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 20.88 +/- 5.02 0.002% * 0.0053% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 13.77 +/- 0.77 0.001% * 0.0067% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 15.00 +/- 1.03 0.001% * 0.0064% (0.14 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.52 +/- 0.71 0.000% * 0.0645% (0.14 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.42 +/- 1.74 0.000% * 0.0668% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.67 +/- 1.76 0.000% * 0.0312% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 14.05 +/- 1.45 0.001% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 17.26 +/- 0.53 0.000% * 0.0066% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 21.36 +/- 2.27 0.000% * 0.0169% (0.37 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 29.70 +/- 2.46 0.000% * 0.0438% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.82 +/- 2.44 0.000% * 0.0170% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 31.54 +/- 2.05 0.000% * 0.0378% (0.08 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 29.82 +/- 2.57 0.000% * 0.0101% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 30.80 +/- 2.21 0.000% * 0.0117% (0.26 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 37.48 +/- 3.25 0.000% * 0.0164% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 27.88 +/- 1.29 0.000% * 0.0021% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 38.90 +/- 3.12 0.000% * 0.0038% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.861, support = 3.45, residual support = 47.3: * O T HA GLU- 14 - QG GLU- 14 2.54 +/- 0.54 39.927% * 85.4905% (1.00 10.00 3.47 48.05) = 84.015% kept O T HA MET 11 - QB MET 11 2.27 +/- 0.11 56.876% * 11.4057% (0.13 10.00 3.38 43.70) = 15.967% kept T HA GLU- 14 - QG GLU- 15 4.94 +/- 0.58 0.685% * 0.7522% (0.88 10.00 0.02 0.76) = 0.013% T HA MET 11 - QG GLU- 14 8.49 +/- 2.00 0.314% * 0.3515% (0.41 10.00 0.02 0.02) = 0.003% HA ALA 12 - QB MET 11 4.16 +/- 0.22 1.644% * 0.0272% (0.32 1.00 0.02 12.26) = 0.001% HA ALA 12 - QG GLU- 14 5.86 +/- 1.41 0.505% * 0.0838% (0.98 1.00 0.02 0.02) = 0.001% T HA GLU- 14 - QB MET 11 8.83 +/- 1.06 0.028% * 0.2774% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.48 +/- 1.34 0.006% * 0.3092% (0.36 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 9.26 +/- 0.81 0.014% * 0.0737% (0.86 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.14 +/- 1.09 0.001% * 0.2823% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.92 +/- 1.93 0.001% * 0.3209% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 18.21 +/- 1.51 0.000% * 0.0602% (0.70 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 16.88 +/- 1.56 0.000% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 22.36 +/- 1.60 0.000% * 0.0685% (0.80 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 24.65 +/- 2.32 0.000% * 0.1041% (0.12 10.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 20.48 +/- 1.75 0.000% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 23.30 +/- 1.99 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.94 +/- 1.05 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 31.53 +/- 2.39 0.000% * 0.0847% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 31.34 +/- 1.59 0.000% * 0.0746% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 28.08 +/- 2.29 0.000% * 0.0222% (0.26 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 30.73 +/- 2.19 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 30.87 +/- 1.06 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.68 +/- 2.49 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.10 +/- 2.97 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 32.55 +/- 2.43 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 39.14 +/- 4.15 0.000% * 0.0275% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 32.05 +/- 1.44 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 38.34 +/- 3.94 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 40.30 +/- 3.76 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.869, support = 3.18, residual support = 46.3: * O T HB3 GLU- 14 - QG GLU- 14 2.36 +/- 0.14 55.934% * 45.1588% (1.00 10.00 3.18 48.05) = 79.575% kept O T HG3 MET 11 - QB MET 11 2.48 +/- 0.14 42.409% * 13.8631% (0.31 10.00 3.31 43.70) = 18.522% kept T HB3 GLU- 14 - QG GLU- 15 5.21 +/- 1.11 1.519% * 39.7329% (0.88 10.00 2.09 0.76) = 1.902% kept T HG3 MET 11 - QG GLU- 14 9.05 +/- 1.82 0.036% * 0.4272% (0.95 10.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 9.23 +/- 1.62 0.069% * 0.1466% (0.32 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.95 +/- 1.26 0.004% * 0.3759% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 9.47 +/- 1.48 0.025% * 0.0193% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 14.02 +/- 1.60 0.002% * 0.0220% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.46 +/- 1.55 0.001% * 0.0345% (0.76 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 18.83 +/- 2.05 0.000% * 0.0392% (0.87 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.17 +/- 1.10 0.000% * 0.0613% (0.14 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.25 +/- 2.04 0.000% * 0.0697% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 18.78 +/- 0.89 0.000% * 0.0110% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.65 +/- 1.55 0.000% * 0.0126% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.53 +/- 2.05 0.000% * 0.0071% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.19 +/- 2.70 0.000% * 0.0127% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 27.13 +/- 1.81 0.000% * 0.0041% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 33.00 +/- 2.89 0.000% * 0.0023% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.999, support = 1.97, residual support = 9.33: * O T QG GLU- 15 - HA GLU- 15 2.39 +/- 0.43 97.824% * 49.2119% (1.00 10.00 1.95 9.50) = 98.030% kept T QG GLU- 14 - HA GLU- 15 4.94 +/- 0.81 1.986% * 48.7061% (0.97 10.00 2.72 0.76) = 1.970% kept T QG GLU- 15 - HA LEU 40 10.61 +/- 1.75 0.022% * 0.4081% (0.81 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.89 +/- 1.11 0.013% * 0.3665% (0.73 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 15 8.95 +/- 0.86 0.085% * 0.0466% (0.92 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 14.81 +/- 1.67 0.003% * 0.3939% (0.78 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 11.85 +/- 1.76 0.011% * 0.0936% (0.19 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.81 +/- 0.31 0.019% * 0.0377% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 14.84 +/- 1.93 0.004% * 0.0903% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.83 +/- 0.75 0.005% * 0.0495% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.44 +/- 0.72 0.006% * 0.0400% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 20.41 +/- 2.33 0.000% * 0.2964% (0.59 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 15.24 +/- 0.99 0.003% * 0.0215% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 19.52 +/- 2.99 0.001% * 0.0679% (0.13 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.11 +/- 1.24 0.004% * 0.0100% (0.20 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 14.88 +/- 0.96 0.003% * 0.0086% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 19.04 +/- 1.30 0.001% * 0.0266% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 15.71 +/- 0.40 0.002% * 0.0081% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.80 +/- 0.29 0.007% * 0.0019% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.58 +/- 1.00 0.001% * 0.0092% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 27.14 +/- 0.62 0.000% * 0.0354% (0.70 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 28.28 +/- 0.99 0.000% * 0.0438% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 22.01 +/- 1.46 0.000% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.28 +/- 1.12 0.000% * 0.0055% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 27.54 +/- 1.38 0.000% * 0.0068% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 29.37 +/- 0.93 0.000% * 0.0081% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 27.63 +/- 1.48 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 9.5: * O T QB GLU- 15 - HA GLU- 15 2.43 +/- 0.13 98.091% * 95.2027% (1.00 10.00 3.00 9.50) = 99.994% kept T HB2 GLN 17 - HA GLU- 15 6.26 +/- 0.33 0.371% * 0.9520% (1.00 10.00 0.02 0.59) = 0.004% T HB3 PRO 68 - HA GLU- 15 7.97 +/- 1.55 0.203% * 0.7623% (0.80 10.00 0.02 0.02) = 0.002% T QB GLU- 15 - HA LEU 40 11.26 +/- 1.57 0.014% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.50 +/- 0.77 0.361% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 15 7.90 +/- 0.97 0.110% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.21 +/- 0.74 0.004% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 6.27 +/- 1.16 0.631% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 9.79 +/- 1.14 0.038% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.59 +/- 1.50 0.037% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 15.96 +/- 0.59 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.37 +/- 1.40 0.046% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.94 +/- 1.64 0.008% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.21 +/- 0.32 0.007% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.44 +/- 0.55 0.018% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 12.79 +/- 0.52 0.005% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 12.66 +/- 1.76 0.007% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 9.61 +/- 0.50 0.029% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.53 +/- 0.52 0.009% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.21 +/- 0.78 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 13.73 +/- 0.91 0.004% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 20.06 +/- 1.03 0.000% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.24 +/- 0.54 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 17.36 +/- 1.95 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.19 +/- 0.76 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 16.06 +/- 0.71 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.62 +/- 1.29 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.88 +/- 0.86 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.56 +/- 0.82 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 18.84 +/- 1.17 0.001% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 17.80 +/- 1.77 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 27.08 +/- 0.87 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 20.37 +/- 0.78 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.49 +/- 1.02 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 26.96 +/- 0.92 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 23.00 +/- 1.17 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.994, support = 1.96, residual support = 9.31: * O T HA GLU- 15 - QG GLU- 15 2.39 +/- 0.43 92.956% * 48.6052% (1.00 10.00 1.95 9.50) = 97.841% kept T HA GLU- 15 - QG GLU- 14 4.94 +/- 0.81 1.833% * 43.8576% (0.88 10.00 2.72 0.76) = 1.740% kept HA SER 13 - QG GLU- 14 4.77 +/- 0.64 3.350% * 5.7494% (0.88 1.00 2.62 6.81) = 0.417% HA SER 13 - QG GLU- 15 6.72 +/- 0.97 0.831% * 0.0498% (1.00 1.00 0.02 0.02) = 0.001% T HA LEU 40 - QG GLU- 15 10.61 +/- 1.75 0.020% * 0.4715% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 15 7.10 +/- 0.49 0.246% * 0.0282% (0.57 1.00 0.02 0.59) = 0.000% HA SER 13 - QB MET 11 6.41 +/- 0.79 0.530% * 0.0120% (0.24 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 9.04 +/- 1.74 0.088% * 0.0282% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 8.47 +/- 0.92 0.082% * 0.0248% (0.50 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.89 +/- 1.11 0.011% * 0.1202% (0.24 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 11.85 +/- 1.76 0.010% * 0.1110% (0.22 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 14.81 +/- 1.67 0.002% * 0.4149% (0.83 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 11.95 +/- 1.97 0.016% * 0.0248% (0.50 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 14.84 +/- 1.93 0.003% * 0.0976% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 16.91 +/- 0.83 0.001% * 0.0497% (1.00 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 20.41 +/- 2.33 0.000% * 0.1137% (0.23 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 12.58 +/- 1.55 0.007% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 15.74 +/- 1.50 0.002% * 0.0170% (0.34 1.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 15.06 +/- 2.73 0.005% * 0.0068% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 18.76 +/- 1.52 0.001% * 0.0438% (0.88 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 19.52 +/- 2.99 0.001% * 0.0268% (0.05 10.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.09 +/- 0.92 0.000% * 0.0322% (0.65 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.70 +/- 1.91 0.001% * 0.0284% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.45 +/- 1.35 0.002% * 0.0068% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 16.81 +/- 1.58 0.001% * 0.0059% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.50 +/- 0.95 0.000% * 0.0124% (0.25 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 20.26 +/- 1.30 0.000% * 0.0150% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 21.58 +/- 1.56 0.000% * 0.0109% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 25.44 +/- 1.70 0.000% * 0.0120% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 27.49 +/- 2.66 0.000% * 0.0078% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 24.82 +/- 2.47 0.000% * 0.0041% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 22.24 +/- 2.27 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 28.77 +/- 1.71 0.000% * 0.0030% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 84.2: * O T HB2 GLN 17 - HA GLN 17 2.53 +/- 0.04 99.234% * 97.7872% (1.00 10.00 4.00 84.17) = 99.995% kept T QB GLU- 15 - HA GLN 17 6.74 +/- 0.31 0.291% * 0.9779% (1.00 10.00 0.02 0.59) = 0.003% T HB3 PRO 68 - HA GLN 17 7.43 +/- 1.83 0.284% * 0.7830% (0.80 10.00 0.02 0.02) = 0.002% HB ILE 19 - HA GLN 17 7.94 +/- 0.55 0.117% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.31 +/- 1.28 0.052% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.15 +/- 1.21 0.010% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 11.90 +/- 0.75 0.010% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.75 +/- 0.71 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.26 +/- 0.44 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 16.70 +/- 0.68 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 23.35 +/- 0.77 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 20.27 +/- 1.41 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 84.2: * O T QG GLN 17 - HA GLN 17 2.82 +/- 0.44 99.763% * 98.5118% (0.76 10.00 4.31 84.17) = 99.998% kept T HB VAL 70 - HA GLN 17 8.29 +/- 0.74 0.225% * 1.0767% (0.84 10.00 0.02 0.02) = 0.002% HB2 MET 96 - HA GLN 17 15.44 +/- 0.58 0.005% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 18.07 +/- 1.00 0.002% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 18.82 +/- 1.63 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 20.76 +/- 0.40 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.96 +/- 0.62 0.001% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.202, support = 3.55, residual support = 50.9: * O T HA GLN 17 - HB2 GLN 17 2.53 +/- 0.04 43.655% * 57.9333% (0.24 10.00 4.00 84.17) = 55.398% kept O T HA GLU- 15 - QB GLU- 15 2.43 +/- 0.13 55.298% * 36.8149% (0.15 10.00 3.00 9.50) = 44.593% kept T HA GLN 17 - HB3 PRO 68 7.43 +/- 1.83 0.124% * 1.4535% (0.61 10.00 0.02 0.02) = 0.004% T HA GLU- 15 - HB3 PRO 68 7.97 +/- 1.55 0.109% * 0.8229% (0.34 10.00 0.02 0.02) = 0.002% T HA GLN 17 - QB GLU- 15 6.74 +/- 0.31 0.129% * 0.6503% (0.27 10.00 0.02 0.59) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.26 +/- 0.33 0.200% * 0.3280% (0.14 10.00 0.02 0.59) = 0.001% HA SER 13 - QB GLU- 15 5.62 +/- 0.45 0.408% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 9.79 +/- 1.88 0.037% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 11.26 +/- 1.57 0.008% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.21 +/- 0.74 0.002% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 11.99 +/- 2.20 0.008% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 10.79 +/- 1.21 0.010% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 15.96 +/- 0.59 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 15.34 +/- 1.20 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 12.80 +/- 1.13 0.003% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.63 +/- 0.34 0.001% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.05 +/- 1.00 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 13.27 +/- 1.12 0.002% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 14.05 +/- 0.28 0.002% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.78 +/- 0.91 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 17.54 +/- 1.58 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 16.71 +/- 0.85 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 21.41 +/- 0.92 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.28 +/- 0.74 0.000% * 0.0645% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.184, support = 4.29, residual support = 83.7: * O T QG GLN 17 - HB2 GLN 17 2.31 +/- 0.05 97.957% * 64.9529% (0.18 10.00 4.31 84.17) = 99.401% kept T QG GLN 17 - QB GLU- 15 4.96 +/- 0.60 1.549% * 24.2894% (0.21 10.00 0.67 0.59) = 0.588% T QG GLN 17 - HB3 PRO 68 7.15 +/- 1.96 0.268% * 1.6297% (0.46 10.00 0.02 0.02) = 0.007% T HB VAL 70 - HB3 PRO 68 7.24 +/- 0.53 0.114% * 1.7812% (0.51 10.00 0.02 1.06) = 0.003% T HB VAL 70 - QB GLU- 15 7.85 +/- 1.15 0.089% * 0.7968% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 10.40 +/- 0.68 0.013% * 0.7099% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 13.81 +/- 2.00 0.003% * 0.6171% (0.18 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 16.15 +/- 1.30 0.001% * 1.3795% (0.39 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.84 +/- 0.95 0.000% * 0.6171% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.70 +/- 0.41 0.000% * 0.5498% (0.16 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 20.38 +/- 1.59 0.000% * 0.5498% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 15.69 +/- 1.06 0.001% * 0.0946% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.12 +/- 0.60 0.000% * 0.2114% (0.60 1.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 25.91 +/- 0.89 0.000% * 1.3795% (0.39 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.40 +/- 0.58 0.001% * 0.0842% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 17.20 +/- 1.11 0.001% * 0.0481% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.97 +/- 0.59 0.000% * 0.0727% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 20.42 +/- 0.72 0.000% * 0.0540% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 19.01 +/- 0.95 0.000% * 0.0325% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.67 +/- 1.35 0.000% * 0.1207% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.79 +/- 0.62 0.000% * 0.0290% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.76, support = 4.29, residual support = 83.7: * O T HA GLN 17 - QG GLN 17 2.82 +/- 0.44 75.503% * 97.3975% (0.76 10.00 4.31 84.17) = 99.397% kept HA GLU- 15 - QG GLN 17 4.16 +/- 0.83 23.266% * 1.9146% (0.43 1.00 0.69 0.59) = 0.602% T HA GLN 17 - HB VAL 70 8.29 +/- 0.74 0.128% * 0.1995% (0.16 10.00 0.02 0.02) = 0.000% HA SER 13 - QG GLN 17 8.02 +/- 1.22 0.350% * 0.0551% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 7.06 +/- 0.55 0.366% * 0.0075% (0.06 1.00 0.02 32.90) = 0.000% HA VAL 42 - HB VAL 70 7.77 +/- 0.36 0.194% * 0.0121% (0.09 1.00 0.02 1.40) = 0.000% HA GLU- 15 - HB VAL 70 8.65 +/- 0.91 0.140% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.99 +/- 0.68 0.010% * 0.0591% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 14.53 +/- 1.43 0.005% * 0.0974% (0.76 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLN 17 12.98 +/- 1.19 0.008% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.75 +/- 0.85 0.003% * 0.0965% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 13.84 +/- 0.80 0.006% * 0.0366% (0.29 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 13.03 +/- 0.59 0.008% * 0.0200% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 13.71 +/- 0.61 0.006% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 14.62 +/- 0.89 0.004% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 17.33 +/- 0.49 0.002% * 0.0198% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 84.1: * O T HB2 GLN 17 - QG GLN 17 2.31 +/- 0.05 97.509% * 95.9708% (0.76 10.00 4.31 84.17) = 99.981% kept T QB GLU- 15 - QG GLN 17 4.96 +/- 0.60 1.542% * 0.9597% (0.76 10.00 0.02 0.59) = 0.016% T HB3 PRO 68 - QG GLN 17 7.15 +/- 1.96 0.268% * 0.7685% (0.61 10.00 0.02 0.02) = 0.002% T HB3 PRO 68 - HB VAL 70 7.24 +/- 0.53 0.114% * 0.1574% (0.13 10.00 0.02 1.06) = 0.000% T QB GLU- 15 - HB VAL 70 7.85 +/- 1.15 0.088% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLN 17 7.36 +/- 1.39 0.205% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 10.40 +/- 0.68 0.013% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 9.01 +/- 1.46 0.044% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.36 +/- 0.92 0.138% * 0.0096% (0.08 1.00 0.02 1.06) = 0.000% HG3 GLN 30 - QG GLN 17 10.38 +/- 1.70 0.022% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.83 +/- 1.47 0.000% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.53 +/- 1.46 0.017% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 9.80 +/- 0.61 0.018% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 13.07 +/- 1.08 0.004% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 18.67 +/- 1.40 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 12.74 +/- 0.78 0.004% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.02 +/- 0.53 0.009% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 21.74 +/- 0.76 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.65 +/- 0.64 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.88 +/- 0.65 0.001% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 12.84 +/- 0.61 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 17.25 +/- 0.80 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 23.15 +/- 0.72 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.14 +/- 0.62 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.3: * O T HB VAL 18 - HA VAL 18 2.81 +/- 0.22 99.716% * 99.6862% (1.00 10.00 3.58 78.32) = 100.000% kept HB2 LEU 67 - HA VAL 18 8.18 +/- 0.86 0.248% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 11.36 +/- 0.90 0.027% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 15.20 +/- 0.67 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 17.94 +/- 0.84 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.63 +/- 0.79 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.14, residual support = 78.3: * O T QG1 VAL 18 - HA VAL 18 2.58 +/- 0.34 98.773% * 98.7319% (1.00 10.00 4.14 78.32) = 99.997% kept T QG1 VAL 70 - HA VAL 18 8.10 +/- 0.88 0.165% * 0.9678% (0.98 10.00 0.02 0.02) = 0.002% QD1 LEU 71 - HA VAL 18 6.24 +/- 0.91 0.927% * 0.0825% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 18 8.64 +/- 1.00 0.119% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.43 +/- 1.16 0.011% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.12 +/- 0.52 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 15.93 +/- 0.36 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.03 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 78.3: * O T QG2 VAL 18 - HA VAL 18 2.45 +/- 0.47 98.158% * 98.4101% (1.00 10.00 4.14 78.32) = 99.998% kept QD1 ILE 19 - HA VAL 18 5.47 +/- 0.41 1.662% * 0.0715% (0.73 1.00 0.02 23.37) = 0.001% T QG1 VAL 41 - HA VAL 18 10.72 +/- 0.40 0.026% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA VAL 18 8.59 +/- 0.52 0.100% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.44 +/- 0.45 0.043% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.33 +/- 0.65 0.003% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.62 +/- 0.84 0.009% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.05 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 78.3: * O T HA VAL 18 - HB VAL 18 2.81 +/- 0.22 99.959% * 99.3791% (1.00 10.00 3.58 78.32) = 100.000% kept HA VAL 70 - HB VAL 18 11.17 +/- 0.98 0.026% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.59 +/- 0.84 0.004% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.89 +/- 0.83 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.37 +/- 0.58 0.002% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 16.90 +/- 1.01 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.89 +/- 0.71 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.53 +/- 0.87 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 23.35 +/- 1.10 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 26.89 +/- 0.80 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.3: * O T QG1 VAL 18 - HB VAL 18 2.13 +/- 0.01 99.908% * 99.5994% (1.00 10.00 3.44 78.32) = 100.000% kept QG1 VAL 70 - HB VAL 18 9.52 +/- 1.28 0.032% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 8.40 +/- 0.81 0.032% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 18 9.06 +/- 1.26 0.025% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 12.65 +/- 1.23 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 18.59 +/- 1.18 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 16.05 +/- 0.80 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 3.28, residual support = 78.3: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.892% * 98.4101% (1.00 10.00 3.28 78.32) = 100.000% kept QD1 ILE 19 - HB VAL 18 7.17 +/- 0.24 0.069% * 0.0715% (0.73 1.00 0.02 23.37) = 0.000% QG2 THR 46 - HB VAL 18 8.59 +/- 0.55 0.024% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 12.73 +/- 0.84 0.002% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 10.00 +/- 0.95 0.012% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.83 +/- 1.20 0.000% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 14.89 +/- 0.90 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 78.3: * O T HA VAL 18 - QG1 VAL 18 2.58 +/- 0.34 99.911% * 97.2871% (1.00 10.00 4.14 78.32) = 100.000% kept T HA VAL 70 - QG1 VAL 18 9.50 +/- 1.21 0.042% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.85 +/- 0.90 0.019% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 17.79 +/- 1.06 0.001% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.41 +/- 0.59 0.006% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.63 +/- 0.82 0.005% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 14.21 +/- 1.08 0.004% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.17 +/- 0.67 0.008% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.66 +/- 0.82 0.004% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 20.89 +/- 0.63 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.3: * O T HB VAL 18 - QG1 VAL 18 2.13 +/- 0.01 99.910% * 99.6862% (1.00 10.00 3.44 78.32) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.44 +/- 1.48 0.074% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.24 +/- 1.56 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 11.44 +/- 0.87 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 13.01 +/- 0.78 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 13.07 +/- 0.93 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 78.3: * O T QG2 VAL 18 - QG1 VAL 18 2.08 +/- 0.03 99.399% * 98.4101% (1.00 10.00 4.00 78.32) = 99.999% kept QD1 ILE 19 - QG1 VAL 18 5.45 +/- 0.14 0.311% * 0.0715% (0.73 1.00 0.02 23.37) = 0.000% QG2 THR 46 - QG1 VAL 18 6.05 +/- 0.54 0.197% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 7.22 +/- 0.84 0.078% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 10.05 +/- 0.90 0.009% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.68 +/- 1.29 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 11.24 +/- 0.92 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 78.3: * O T HA VAL 18 - QG2 VAL 18 2.45 +/- 0.47 98.208% * 97.9277% (1.00 10.00 4.14 78.32) = 99.999% kept HA GLN 32 - QG1 VAL 41 6.49 +/- 0.92 0.880% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG1 VAL 41 6.20 +/- 0.36 0.491% * 0.0514% (0.52 1.00 0.02 2.71) = 0.000% T HA VAL 18 - QG1 VAL 41 10.72 +/- 0.40 0.025% * 0.7484% (0.76 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 41 7.53 +/- 0.36 0.189% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.63 +/- 0.70 0.047% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.08 +/- 0.55 0.047% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.41 +/- 0.96 0.012% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.75 +/- 0.51 0.049% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.33 +/- 0.65 0.003% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.20 +/- 0.75 0.005% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.00 +/- 0.61 0.005% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 13.36 +/- 0.95 0.005% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.24 +/- 0.56 0.006% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.13 +/- 0.70 0.003% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 18.80 +/- 1.22 0.001% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 16.62 +/- 0.46 0.002% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 19.65 +/- 3.23 0.001% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.45 +/- 1.16 0.009% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.50 +/- 0.48 0.004% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 13.96 +/- 0.34 0.005% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.59 +/- 0.39 0.000% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 16.95 +/- 0.87 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 21.54 +/- 0.91 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.56 +/- 0.38 0.000% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 24.10 +/- 1.36 0.000% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 23.82 +/- 3.26 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 24.14 +/- 0.54 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.05 +/- 0.49 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 26.30 +/- 1.31 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 3.28, residual support = 78.3: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.01 99.348% * 98.5012% (1.00 10.00 3.28 78.32) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.19 +/- 0.14 0.469% * 0.0257% (0.26 1.00 0.02 19.49) = 0.000% HB2 LEU 67 - QG2 VAL 18 7.53 +/- 1.00 0.071% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 12.73 +/- 0.84 0.002% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.71 +/- 0.57 0.012% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 7.27 +/- 0.59 0.073% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 10.65 +/- 0.71 0.007% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 10.83 +/- 0.73 0.006% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.73 +/- 0.62 0.002% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 12.52 +/- 0.95 0.003% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.83 +/- 1.20 0.000% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.31 +/- 1.04 0.005% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.87 +/- 0.56 0.001% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.15 +/- 0.47 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 19.20 +/- 0.37 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 21.67 +/- 0.41 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.28 +/- 0.51 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 22.61 +/- 0.40 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.987, support = 4.02, residual support = 80.3: * O T QG1 VAL 18 - QG2 VAL 18 2.08 +/- 0.03 83.097% * 90.9635% (1.00 10.00 4.00 78.32) = 98.630% kept O T HB3 LEU 104 - QD2 LEU 104 2.77 +/- 0.11 15.415% * 6.8036% (0.07 10.00 5.41 219.49) = 1.368% kept QD1 LEU 71 - QG1 VAL 41 4.70 +/- 0.67 1.011% * 0.0581% (0.64 1.00 0.02 3.94) = 0.001% QD1 LEU 71 - QG2 VAL 18 6.77 +/- 1.06 0.104% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.34 +/- 0.38 0.113% * 0.0681% (0.75 1.00 0.02 2.71) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.93 +/- 1.02 0.113% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.35 +/- 0.31 0.021% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.05 +/- 0.90 0.008% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.69 +/- 0.64 0.038% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.19 +/- 1.33 0.008% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.72 +/- 0.61 0.036% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.76 +/- 0.67 0.001% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.50 +/- 0.70 0.005% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.48 +/- 0.91 0.003% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.68 +/- 1.29 0.001% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.57 +/- 0.52 0.009% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.24 +/- 0.82 0.007% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.17 +/- 0.62 0.004% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.46 +/- 0.60 0.002% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 12.56 +/- 0.30 0.002% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.24 +/- 0.14 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.6: * O T HB ILE 19 - HA ILE 19 2.98 +/- 0.04 97.423% * 98.7896% (1.00 10.00 5.75 169.56) = 99.998% kept HB2 GLN 17 - HA ILE 19 5.54 +/- 0.14 2.390% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.79 +/- 0.41 0.154% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.82 +/- 0.43 0.007% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 14.91 +/- 0.76 0.007% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 13.17 +/- 1.51 0.016% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.59 +/- 0.64 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 18.46 +/- 0.84 0.002% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 20.07 +/- 0.74 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.13 +/- 0.58 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 169.6: * O T HG12 ILE 19 - HA ILE 19 2.80 +/- 0.74 96.405% * 98.1529% (1.00 10.00 6.31 169.56) = 99.995% kept T HG LEU 73 - HA ILE 19 7.50 +/- 0.67 1.071% * 0.3348% (0.34 10.00 0.02 4.11) = 0.004% HB3 LYS+ 74 - HA ILE 19 5.98 +/- 0.34 2.351% * 0.0556% (0.57 1.00 0.02 6.23) = 0.001% QB ALA 61 - HA ILE 19 10.26 +/- 0.78 0.104% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HA ILE 19 16.85 +/- 1.81 0.005% * 0.9621% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.66 +/- 1.13 0.033% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.72 +/- 0.88 0.011% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.91 +/- 0.58 0.004% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 14.40 +/- 0.55 0.012% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 18.15 +/- 1.45 0.003% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 21.96 +/- 2.10 0.001% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 22.89 +/- 0.82 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.09 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.6: * O T HG13 ILE 19 - HA ILE 19 3.02 +/- 0.47 99.222% * 98.2804% (1.00 10.00 5.75 169.56) = 99.998% kept T HG LEU 71 - HA ILE 19 8.97 +/- 0.93 0.212% * 0.8814% (0.90 10.00 0.02 0.02) = 0.002% HG2 LYS+ 74 - HA ILE 19 8.33 +/- 0.28 0.302% * 0.0907% (0.92 1.00 0.02 6.23) = 0.000% T QG2 ILE 56 - HA ILE 19 12.89 +/- 0.63 0.022% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 11.15 +/- 1.66 0.061% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 9.79 +/- 0.79 0.144% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 17.47 +/- 3.71 0.029% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 16.60 +/- 0.40 0.005% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 18.91 +/- 1.17 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 24.77 +/- 0.68 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.23 +/- 0.53 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.05 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 4.61, residual support = 165.7: * T QD1 ILE 19 - HA ILE 19 3.15 +/- 0.29 86.463% * 84.6271% (1.00 10.00 4.60 169.56) = 97.338% kept QG2 VAL 18 - HA ILE 19 4.90 +/- 0.70 13.221% * 15.1365% (0.73 1.00 4.93 23.37) = 2.662% kept QG2 THR 46 - HA ILE 19 9.42 +/- 0.42 0.128% * 0.0707% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.27 +/- 0.65 0.141% * 0.0412% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 11.73 +/- 0.40 0.034% * 0.0261% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.56 +/- 0.61 0.003% * 0.0817% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.48 +/- 0.98 0.010% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.25 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.6: * O T HA ILE 19 - HB ILE 19 2.98 +/- 0.04 99.895% * 98.6066% (1.00 10.00 5.75 169.56) = 100.000% kept T HA GLU- 25 - HB ILE 19 12.80 +/- 0.41 0.016% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.83 +/- 0.55 0.084% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 16.61 +/- 0.45 0.003% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 22.49 +/- 1.37 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.5: * O T HG12 ILE 19 - HB ILE 19 2.58 +/- 0.29 95.656% * 97.5273% (1.00 10.00 5.30 169.56) = 99.986% kept T HG LEU 73 - HB ILE 19 4.74 +/- 0.63 3.812% * 0.3327% (0.34 10.00 0.02 4.11) = 0.014% HB3 LYS+ 74 - HB ILE 19 6.33 +/- 0.44 0.468% * 0.0552% (0.57 1.00 0.02 6.23) = 0.000% T HB3 LEU 67 - HB ILE 19 11.55 +/- 1.14 0.018% * 0.7082% (0.73 10.00 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 15.63 +/- 2.49 0.003% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 10.80 +/- 0.68 0.022% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 11.87 +/- 0.55 0.013% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.65 +/- 0.81 0.004% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.33 +/- 0.55 0.002% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 17.09 +/- 1.99 0.002% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 20.07 +/- 1.96 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.10 +/- 0.81 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 169.6: * O T HG13 ILE 19 - HB ILE 19 2.53 +/- 0.35 99.097% * 97.6364% (1.00 10.00 5.00 169.56) = 99.994% kept T HG LEU 71 - HB ILE 19 6.64 +/- 0.70 0.511% * 0.8756% (0.90 10.00 0.02 0.02) = 0.005% T HG2 LYS+ 74 - HB ILE 19 8.36 +/- 0.35 0.116% * 0.9013% (0.92 10.00 0.02 6.23) = 0.001% QG2 THR 39 - HB ILE 19 9.51 +/- 1.48 0.070% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 7.55 +/- 0.79 0.183% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 15.25 +/- 3.51 0.009% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.44 +/- 0.61 0.010% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 16.36 +/- 0.43 0.002% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 16.53 +/- 1.23 0.002% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.01 +/- 0.44 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 23.71 +/- 0.98 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 169.6: * O T QD1 ILE 19 - HB ILE 19 2.87 +/- 0.16 96.366% * 99.6493% (1.00 10.00 3.86 169.56) = 99.997% kept QG2 VAL 18 - HB ILE 19 5.29 +/- 0.55 2.908% * 0.0724% (0.73 1.00 0.02 23.37) = 0.002% QG1 VAL 43 - HB ILE 19 7.07 +/- 0.70 0.544% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 9.64 +/- 0.58 0.071% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 9.40 +/- 0.39 0.085% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.43 +/- 0.60 0.004% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 12.13 +/- 0.97 0.021% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.19 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 169.6: * O T HA ILE 19 - HG12 ILE 19 2.80 +/- 0.74 97.765% * 98.8520% (1.00 10.00 6.31 169.56) = 99.996% kept T HA ILE 19 - HG LEU 73 7.50 +/- 0.67 1.090% * 0.3228% (0.33 10.00 0.02 4.11) = 0.004% HA SER 82 - HG LEU 80 7.68 +/- 0.61 0.550% * 0.0152% (0.15 1.00 0.02 0.34) = 0.000% HA GLU- 25 - HG LEU 80 10.45 +/- 3.50 0.179% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 10.80 +/- 0.54 0.077% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 16.85 +/- 1.81 0.005% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.49 +/- 0.76 0.211% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA THR 26 - HG12 ILE 19 11.14 +/- 0.62 0.060% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.51 +/- 0.53 0.013% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 17.94 +/- 0.69 0.004% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 13.02 +/- 2.70 0.030% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 16.25 +/- 1.72 0.006% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 15.67 +/- 0.77 0.007% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 20.33 +/- 2.21 0.002% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 24.45 +/- 1.26 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.5: * O T HB ILE 19 - HG12 ILE 19 2.58 +/- 0.29 94.599% * 98.3572% (1.00 10.00 5.30 169.56) = 99.986% kept T HB ILE 19 - HG LEU 73 4.74 +/- 0.63 3.771% * 0.3212% (0.33 10.00 0.02 4.11) = 0.013% HB2 GLN 17 - HG12 ILE 19 6.16 +/- 0.88 1.260% * 0.0557% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HG12 ILE 19 7.31 +/- 0.60 0.246% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 10.77 +/- 2.56 0.043% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 15.63 +/- 2.49 0.003% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 13.53 +/- 0.80 0.005% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 11.37 +/- 1.13 0.020% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 11.93 +/- 1.29 0.013% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 11.56 +/- 0.49 0.015% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 12.22 +/- 0.74 0.010% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 15.17 +/- 0.49 0.003% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 16.30 +/- 0.70 0.002% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 16.62 +/- 1.06 0.002% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 20.27 +/- 1.35 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.34 +/- 3.15 0.001% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.26 +/- 0.94 0.001% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 15.32 +/- 0.72 0.003% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.07 +/- 1.14 0.002% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.11 +/- 1.20 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 18.81 +/- 0.72 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 21.47 +/- 1.60 0.000% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 21.70 +/- 3.03 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 20.78 +/- 2.85 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.25 +/- 1.02 0.001% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 24.15 +/- 1.22 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 22.36 +/- 2.24 0.000% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 23.11 +/- 1.64 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 28.45 +/- 2.64 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 27.45 +/- 2.68 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.6: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.558% * 96.9096% (1.00 10.00 5.30 169.56) = 99.998% kept T HG LEU 71 - HG12 ILE 19 6.73 +/- 1.43 0.165% * 0.8691% (0.90 10.00 0.02 0.02) = 0.001% T HG LEU 71 - HG LEU 73 6.33 +/- 1.42 0.098% * 0.2838% (0.29 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.68 +/- 0.57 0.037% * 0.3165% (0.33 10.00 0.02 4.11) = 0.000% QG2 THR 39 - HG12 ILE 19 9.19 +/- 2.18 0.011% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 73 6.09 +/- 0.96 0.085% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 7.93 +/- 0.98 0.016% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 9.96 +/- 0.39 0.003% * 0.0895% (0.92 1.00 0.02 6.23) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.71 +/- 0.55 0.007% * 0.0292% (0.30 1.00 0.02 41.97) = 0.000% QG2 THR 39 - HG LEU 73 9.10 +/- 1.37 0.008% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 15.03 +/- 3.52 0.002% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 10.75 +/- 0.84 0.002% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 12.05 +/- 1.71 0.001% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 17.93 +/- 2.36 0.000% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 18.83 +/- 3.31 0.000% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.82 +/- 0.69 0.002% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 13.53 +/- 0.81 0.001% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 14.24 +/- 2.57 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 11.44 +/- 0.81 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 16.74 +/- 1.45 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 14.28 +/- 1.74 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.31 +/- 1.82 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 17.82 +/- 0.50 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 15.20 +/- 0.83 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 15.69 +/- 3.51 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 19.52 +/- 2.74 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 25.00 +/- 4.32 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 20.36 +/- 2.69 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 25.22 +/- 5.06 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 21.04 +/- 1.40 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 24.48 +/- 1.02 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 20.42 +/- 0.99 0.000% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 25.74 +/- 1.20 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 169.6: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.01 76.387% * 98.4260% (1.00 10.00 4.04 169.56) = 99.993% kept QG1 VAL 43 - HG LEU 73 3.37 +/- 1.17 22.633% * 0.0156% (0.16 1.00 0.02 9.75) = 0.005% T QD1 ILE 19 - HG LEU 73 5.84 +/- 0.77 0.354% * 0.3214% (0.33 10.00 0.02 4.11) = 0.002% QG2 VAL 18 - HG12 ILE 19 5.63 +/- 0.58 0.327% * 0.0715% (0.73 1.00 0.02 23.37) = 0.000% QG2 VAL 18 - HG LEU 73 7.15 +/- 0.70 0.075% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 8.56 +/- 1.21 0.027% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 73 6.89 +/- 0.98 0.094% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 9.82 +/- 3.54 0.033% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 10.91 +/- 0.58 0.005% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 14.66 +/- 2.05 0.001% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 9.70 +/- 0.98 0.011% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.21 +/- 1.36 0.002% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 10.02 +/- 1.05 0.010% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 9.72 +/- 0.76 0.010% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.68 +/- 1.56 0.027% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 14.33 +/- 4.03 0.002% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.72 +/- 1.23 0.002% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 16.01 +/- 1.27 0.001% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 14.65 +/- 1.71 0.001% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 15.53 +/- 3.66 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 19.82 +/- 3.84 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.6: * O T HA ILE 19 - HG13 ILE 19 3.02 +/- 0.47 99.646% * 98.6722% (1.00 10.00 5.75 169.56) = 100.000% kept T HA ILE 19 - HG LEU 71 8.97 +/- 0.93 0.213% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.21 +/- 0.60 0.003% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 11.11 +/- 0.70 0.065% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.53 +/- 0.46 0.012% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 14.01 +/- 1.33 0.016% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 20.58 +/- 0.49 0.001% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 11.68 +/- 1.07 0.044% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 24.75 +/- 1.26 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 25.92 +/- 2.26 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 169.6: * O T HB ILE 19 - HG13 ILE 19 2.53 +/- 0.35 97.757% * 98.7569% (1.00 10.00 5.00 169.56) = 99.998% kept T HB ILE 19 - HG LEU 71 6.64 +/- 0.70 0.497% * 0.1416% (0.14 10.00 0.02 0.02) = 0.001% HB2 GLN 17 - HG13 ILE 19 6.14 +/- 0.68 0.957% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HG13 ILE 19 6.93 +/- 0.59 0.316% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 7.73 +/- 1.67 0.380% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 13.30 +/- 0.91 0.008% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 11.66 +/- 1.48 0.021% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 11.39 +/- 1.35 0.035% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 15.22 +/- 0.49 0.003% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 13.26 +/- 1.19 0.008% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 24.29 +/- 0.67 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 20.34 +/- 0.88 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 12.43 +/- 1.26 0.012% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.58 +/- 1.41 0.003% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.44 +/- 0.92 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.22 +/- 0.79 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 23.97 +/- 0.72 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.36 +/- 0.90 0.001% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 20.43 +/- 0.72 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.99 +/- 0.53 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.6: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.668% * 97.7565% (1.00 10.00 5.30 169.56) = 100.000% kept T HG12 ILE 19 - HG LEU 71 6.73 +/- 1.43 0.165% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.68 +/- 0.57 0.037% * 0.3335% (0.34 10.00 0.02 4.11) = 0.000% T HG LEU 73 - HG LEU 71 6.33 +/- 1.42 0.098% * 0.0478% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 8.17 +/- 0.48 0.011% * 0.0553% (0.57 1.00 0.02 6.23) = 0.000% HB3 LEU 67 - HG13 ILE 19 10.92 +/- 1.19 0.002% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 11.05 +/- 0.88 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG13 ILE 19 17.93 +/- 2.36 0.000% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 8.48 +/- 0.98 0.010% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.88 +/- 0.97 0.004% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 12.73 +/- 0.76 0.001% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.13 +/- 0.92 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 18.83 +/- 3.31 0.000% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 17.73 +/- 0.65 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 12.40 +/- 0.82 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.86 +/- 0.62 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 19.41 +/- 1.87 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 20.72 +/- 2.22 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 15.01 +/- 0.70 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 20.72 +/- 1.00 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 18.19 +/- 2.01 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 15.21 +/- 1.12 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.86 +/- 0.56 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 20.57 +/- 2.67 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 169.6: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 94.983% * 99.4572% (1.00 10.00 3.86 169.56) = 99.994% kept T QD1 ILE 19 - HG LEU 71 5.31 +/- 1.25 3.735% * 0.1426% (0.14 10.00 0.02 0.02) = 0.006% QG2 VAL 18 - HG13 ILE 19 5.74 +/- 0.71 0.354% * 0.0722% (0.73 1.00 0.02 23.37) = 0.000% QG1 VAL 41 - HG LEU 71 5.18 +/- 0.76 0.745% * 0.0044% (0.04 1.00 0.02 3.94) = 0.000% QG1 VAL 43 - HG13 ILE 19 8.67 +/- 0.75 0.026% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 7.28 +/- 1.14 0.097% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.20 +/- 0.59 0.005% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 9.83 +/- 0.72 0.012% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 9.10 +/- 0.77 0.019% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 15.85 +/- 0.81 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 11.84 +/- 0.90 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 9.45 +/- 0.88 0.016% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.12 +/- 0.87 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.26 +/- 0.70 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 4.6, residual support = 169.6: * T HA ILE 19 - QD1 ILE 19 3.15 +/- 0.29 99.450% * 99.7561% (1.00 10.00 4.60 169.56) = 100.000% kept HA THR 26 - QD1 ILE 19 7.87 +/- 0.66 0.481% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 11.03 +/- 0.43 0.062% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 16.40 +/- 0.42 0.006% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 20.29 +/- 1.33 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.07 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 169.6: * O T HB ILE 19 - QD1 ILE 19 2.87 +/- 0.16 97.912% * 99.4654% (1.00 10.00 3.86 169.56) = 99.999% kept QB GLU- 15 - QD1 ILE 19 6.20 +/- 0.45 1.076% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - QD1 ILE 19 6.44 +/- 0.45 0.927% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB3 GLU- 25 - QD1 ILE 19 11.51 +/- 0.51 0.026% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 12.40 +/- 1.13 0.017% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 11.05 +/- 1.39 0.037% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.09 +/- 0.86 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 17.83 +/- 0.67 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.31 +/- 0.79 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 21.53 +/- 0.68 0.001% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.04, residual support = 169.6: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.501% * 97.8860% (1.00 10.00 4.04 169.56) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.84 +/- 0.77 0.398% * 0.3339% (0.34 10.00 0.02 4.11) = 0.001% HB3 LYS+ 74 - QD1 ILE 19 7.37 +/- 0.46 0.069% * 0.0554% (0.57 1.00 0.02 6.23) = 0.000% T QB LEU 98 - QD1 ILE 19 10.94 +/- 0.91 0.007% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 80 - QD1 ILE 19 14.66 +/- 2.05 0.001% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 10.58 +/- 1.30 0.011% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 10.64 +/- 0.65 0.008% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.35 +/- 0.88 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.78 +/- 0.49 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 15.99 +/- 1.70 0.001% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 18.57 +/- 1.99 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 17.57 +/- 1.20 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 169.5: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 95.851% * 98.6077% (1.00 10.00 3.86 169.56) = 99.965% kept T HG LEU 71 - QD1 ILE 19 5.31 +/- 1.25 3.753% * 0.8843% (0.90 10.00 0.02 0.02) = 0.035% QG2 THR 39 - QD1 ILE 19 7.77 +/- 1.79 0.109% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD1 ILE 19 6.25 +/- 0.96 0.239% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 12.08 +/- 2.91 0.029% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 9.33 +/- 0.37 0.015% * 0.0910% (0.92 1.00 0.02 6.23) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 14.37 +/- 1.40 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.53 +/- 0.52 0.003% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 15.58 +/- 0.36 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 21.91 +/- 0.83 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 21.75 +/- 0.52 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.00 99.997% * 99.6998% (1.00 10.00 2.31 15.23) = 100.000% kept HB3 LEU 31 - HA ALA 20 14.54 +/- 0.74 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.68 +/- 0.54 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 17.96 +/- 0.97 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 22.74 +/- 1.55 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 18.25 +/- 0.40 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 22.00 +/- 1.15 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.00 99.991% * 99.9427% (1.00 10.00 2.31 15.23) = 100.000% kept HA LEU 71 - QB ALA 20 9.95 +/- 0.25 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 20.09 +/- 0.50 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 2.61, residual support = 28.0: * O T HB2 CYS 21 - HA CYS 21 2.81 +/- 0.28 99.983% * 99.9059% (1.00 10.00 2.61 28.02) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.32 +/- 0.28 0.017% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.35 +/- 0.39 0.000% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.41, residual support = 28.0: * O T HB3 CYS 21 - HA CYS 21 2.44 +/- 0.16 99.998% * 99.9348% (0.69 10.00 2.41 28.02) = 100.000% kept HG2 MET 96 - HA CYS 21 14.99 +/- 1.06 0.002% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.3, residual support = 28.0: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.30 28.02) = 100.000% kept HG2 MET 96 - HB2 CYS 21 12.46 +/- 1.13 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.3, residual support = 28.0: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.998% * 99.9059% (0.69 10.00 2.30 28.02) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.06 +/- 0.49 0.002% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 22.27 +/- 0.55 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 33.2: * O T HB2 HIS 22 - HA HIS 22 2.42 +/- 0.04 100.000% * 99.8331% (0.76 10.00 2.29 33.21) = 100.000% kept HA LEU 63 - HA HIS 22 20.58 +/- 0.50 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 23.36 +/- 1.56 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 33.2: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.00 99.999% * 99.9165% (0.95 10.00 3.45 33.21) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 19.88 +/- 1.47 0.001% * 0.0835% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.29, residual support = 33.2: * O T HA HIS 22 - HB2 HIS 22 2.42 +/- 0.04 99.996% * 99.7956% (0.76 10.00 2.29 33.21) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.40 +/- 0.44 0.004% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 22.88 +/- 0.64 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 33.2: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 33.21) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 21.24 +/- 1.58 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.45, residual support = 33.2: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.00 99.984% * 99.7956% (0.95 10.00 3.45 33.21) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.09 +/- 0.53 0.016% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 21.98 +/- 0.68 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.2: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 33.21) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.53 +/- 0.49 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 24.29 +/- 1.84 0.000% * 0.0425% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 19.3: * O T QG2 THR 23 - HA THR 23 2.41 +/- 0.43 99.825% * 99.3383% (0.80 10.00 3.25 19.31) = 100.000% kept QG2 THR 77 - HA THR 23 9.48 +/- 1.14 0.146% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 12.59 +/- 1.02 0.014% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.58 +/- 0.64 0.006% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 14.36 +/- 1.00 0.006% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.56 +/- 1.55 0.002% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 22.77 +/- 1.99 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.02 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.41 +/- 0.43 38.945% * 94.1523% (0.80 10.00 3.25 19.31) = 91.996% kept O HB THR 23 - QG2 THR 23 2.15 +/- 0.01 60.080% * 5.3094% (0.28 1.00 3.25 19.31) = 8.003% kept HA ASP- 78 - QB ALA 91 5.34 +/- 0.97 0.904% * 0.0123% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 23 7.46 +/- 1.53 0.055% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 23 9.85 +/- 0.74 0.007% * 0.1165% (0.99 1.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 12.59 +/- 1.02 0.002% * 0.0990% (0.08 10.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.56 +/- 1.55 0.000% * 0.2096% (0.18 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 10.12 +/- 0.76 0.006% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 14.44 +/- 1.65 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.91 +/- 1.22 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.80 +/- 1.04 0.000% * 0.0259% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 21.36 +/- 1.51 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T QG1 VAL 24 - HA VAL 24 3.00 +/- 0.39 99.880% * 99.7332% (1.00 10.00 3.41 65.58) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.82 +/- 0.78 0.114% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 16.15 +/- 0.86 0.005% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 25.47 +/- 1.54 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 21.79 +/- 1.18 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.26 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T HA VAL 24 - QG1 VAL 24 3.00 +/- 0.39 99.993% * 99.8757% (1.00 10.00 3.41 65.58) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.33 +/- 1.27 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 17.37 +/- 1.56 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 21.45 +/- 1.70 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.06 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 = 5.2, residual support = 126.9: * O T HB2 GLU- 25 - HA GLU- 25 2.97 +/- 0.03 99.975% * 99.2829% (1.00 10.00 5.20 126.89) = 100.000% kept T HB2 GLU- 25 - HA SER 82 15.60 +/- 2.73 0.007% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 13.76 +/- 0.93 0.011% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.46 +/- 1.36 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.25 +/- 0.54 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.33 +/- 1.20 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 19.69 +/- 2.71 0.002% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 21.33 +/- 1.04 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 26.31 +/- 1.28 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 29.09 +/- 1.43 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 32.70 +/- 3.53 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 32.39 +/- 3.33 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.9: * O T HB3 GLU- 25 - HA GLU- 25 2.76 +/- 0.04 99.927% * 98.0202% (1.00 10.00 5.00 126.89) = 100.000% kept T HB ILE 19 - HA GLU- 25 12.80 +/- 0.41 0.010% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 15.13 +/- 3.10 0.006% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 10.11 +/- 0.85 0.053% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.55 +/- 1.07 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 22.49 +/- 1.37 0.000% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 19.93 +/- 0.27 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 23.07 +/- 1.14 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.26 +/- 0.79 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 27.03 +/- 1.12 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.40 +/- 0.82 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 23.11 +/- 1.68 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 25.17 +/- 1.55 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 22.88 +/- 2.61 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 27.87 +/- 0.97 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 28.54 +/- 1.24 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 34.28 +/- 1.17 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 35.28 +/- 1.07 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.9: * O T HG2 GLU- 25 - HA GLU- 25 2.19 +/- 0.29 99.984% * 99.4877% (1.00 10.00 4.31 126.89) = 100.000% kept T HG2 GLU- 25 - HA SER 82 15.79 +/- 3.33 0.001% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 10.01 +/- 0.11 0.014% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 18.81 +/- 0.80 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 20.85 +/- 1.34 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 21.98 +/- 1.90 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 30.86 +/- 0.76 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 29.93 +/- 0.91 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 31.17 +/- 0.84 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 30.98 +/- 0.92 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.9: * O T HG3 GLU- 25 - HA GLU- 25 3.37 +/- 0.10 99.773% * 99.2510% (1.00 10.00 3.72 126.89) = 100.000% kept T HG3 GLU- 25 - HA SER 82 15.56 +/- 3.02 0.015% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 11.53 +/- 1.12 0.074% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.92 +/- 0.51 0.093% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 16.38 +/- 0.97 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 14.30 +/- 1.61 0.025% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 17.75 +/- 1.43 0.006% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 20.94 +/- 1.41 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 23.54 +/- 1.27 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 23.09 +/- 1.24 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 22.56 +/- 1.37 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 27.37 +/- 0.65 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 31.01 +/- 3.65 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 28.70 +/- 1.02 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.25 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.2, residual support = 126.9: * O T HA GLU- 25 - HB2 GLU- 25 2.97 +/- 0.03 99.985% * 99.2383% (1.00 10.00 5.20 126.89) = 100.000% kept T HA SER 82 - HB2 GLU- 25 15.60 +/- 2.73 0.007% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.26 +/- 0.40 0.008% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 22.65 +/- 0.86 0.001% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.2, residual support = 126.9: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.996% * 97.2368% (1.00 10.00 5.20 126.89) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 10.43 +/- 0.90 0.003% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.84 +/- 0.95 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.70 +/- 0.41 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.05 +/- 0.47 0.001% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 25.91 +/- 0.89 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 24.66 +/- 1.09 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.23 +/- 0.68 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 28.59 +/- 1.09 0.000% * 0.0872% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 126.9: * O T HG2 GLU- 25 - HB2 GLU- 25 2.84 +/- 0.24 99.999% * 99.8559% (1.00 10.00 4.51 126.89) = 100.000% kept HB3 PHE 95 - HB2 GLU- 25 20.37 +/- 0.86 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 GLU- 25 21.68 +/- 1.30 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 32.15 +/- 0.77 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 31.22 +/- 0.91 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.94, residual support = 126.9: * O T HG3 GLU- 25 - HB2 GLU- 25 2.71 +/- 0.11 99.967% * 99.6757% (1.00 10.00 3.94 126.89) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 10.84 +/- 0.89 0.031% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.58 +/- 1.27 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 23.99 +/- 1.14 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 21.75 +/- 1.16 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 24.59 +/- 1.28 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.04 +/- 0.66 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.9: * O T HA GLU- 25 - HB3 GLU- 25 2.76 +/- 0.04 99.989% * 98.4268% (1.00 10.00 5.00 126.89) = 100.000% kept T HA ILE 19 - HB3 GLU- 25 14.82 +/- 0.43 0.004% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB3 GLU- 25 15.13 +/- 3.10 0.006% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 22.65 +/- 1.32 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.2, residual support = 126.9: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.20 126.89) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.83 +/- 1.47 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 21.74 +/- 0.76 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 15.66 +/- 1.13 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.27 +/- 1.37 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 23.55 +/- 1.13 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.9: * O T HG2 GLU- 25 - HB3 GLU- 25 2.84 +/- 0.12 99.998% * 99.8559% (1.00 10.00 4.44 126.89) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 21.22 +/- 1.84 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 20.35 +/- 1.02 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 32.15 +/- 1.00 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 31.24 +/- 1.12 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.9: * O T HG3 GLU- 25 - HB3 GLU- 25 2.32 +/- 0.07 99.987% * 99.2075% (1.00 10.00 3.87 126.89) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 10.88 +/- 1.22 0.012% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 24.45 +/- 1.55 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.90 +/- 1.03 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 23.86 +/- 1.70 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 21.50 +/- 1.85 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 28.19 +/- 0.87 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.9: * O T HA GLU- 25 - HG2 GLU- 25 2.19 +/- 0.29 99.998% * 99.2383% (1.00 10.00 4.31 126.89) = 100.000% kept T HA SER 82 - HG2 GLU- 25 15.79 +/- 3.33 0.001% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.15 +/- 0.39 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 23.90 +/- 1.04 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 4.51, residual support = 126.9: * O T HB2 GLU- 25 - HG2 GLU- 25 2.84 +/- 0.24 99.993% * 99.7000% (1.00 10.00 4.51 126.89) = 100.000% kept HB2 MET 96 - HG2 GLU- 25 15.72 +/- 0.96 0.004% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 GLU- 25 19.88 +/- 1.41 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.15 +/- 0.45 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.69 +/- 1.27 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 22.83 +/- 1.05 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.9: * O T HB3 GLU- 25 - HG2 GLU- 25 2.84 +/- 0.12 99.965% * 99.4104% (1.00 10.00 4.44 126.89) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 11.56 +/- 0.97 0.027% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.56 +/- 0.44 0.006% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.87 +/- 1.15 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.55 +/- 0.41 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 24.74 +/- 1.19 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 28.87 +/- 1.23 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.03 +/- 0.75 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.20 +/- 0.81 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.9: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 126.89) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 12.61 +/- 1.00 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 17.07 +/- 1.44 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 25.09 +/- 1.35 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 22.37 +/- 1.47 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 24.75 +/- 1.30 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 29.35 +/- 0.67 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.9: * O T HA GLU- 25 - HG3 GLU- 25 3.37 +/- 0.10 99.977% * 98.4268% (1.00 10.00 3.72 126.89) = 100.000% kept T HA SER 82 - HG3 GLU- 25 15.56 +/- 3.02 0.015% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.73 +/- 0.37 0.007% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 24.49 +/- 1.17 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.18 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.94, residual support = 126.9: * O T HB2 GLU- 25 - HG3 GLU- 25 2.71 +/- 0.11 99.997% * 99.7000% (1.00 10.00 3.94 126.89) = 100.000% kept HB2 MET 96 - HG3 GLU- 25 16.99 +/- 1.04 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 GLU- 25 20.46 +/- 1.40 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.32 +/- 0.53 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 23.03 +/- 1.23 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 24.29 +/- 1.02 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.21 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.9: * O T HB3 GLU- 25 - HG3 GLU- 25 2.32 +/- 0.07 99.993% * 98.6730% (1.00 10.00 3.87 126.89) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 12.40 +/- 0.91 0.005% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.36 +/- 0.46 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 25.74 +/- 1.29 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 20.64 +/- 1.02 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.16 +/- 0.38 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 29.85 +/- 1.36 0.000% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 28.00 +/- 0.85 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.24 +/- 0.80 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.9: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 126.89) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 21.90 +/- 1.63 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 21.91 +/- 0.94 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 33.85 +/- 0.91 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 32.96 +/- 1.05 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 35.7: * O T HB THR 26 - HA THR 26 2.94 +/- 0.04 100.000% * 99.8279% (1.00 10.00 3.18 35.74) = 100.000% kept HA ASP- 62 - HA THR 26 23.92 +/- 0.56 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.01 +/- 0.55 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.54 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 35.7: * O T QG2 THR 26 - HA THR 26 2.82 +/- 0.09 99.983% * 99.3101% (1.00 10.00 3.18 35.74) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.52 +/- 0.59 0.014% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.34 +/- 0.69 0.001% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 22.00 +/- 1.20 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.52 +/- 0.78 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 26.16 +/- 1.88 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 21.17 +/- 0.59 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 25.45 +/- 1.01 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.31 +/- 0.43 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 26.76 +/- 0.97 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 35.7: * O T HA THR 26 - HB THR 26 2.94 +/- 0.04 99.672% * 99.6617% (1.00 10.00 3.18 35.74) = 100.000% kept HA ASN 28 - HB THR 26 7.94 +/- 0.12 0.261% * 0.0308% (0.31 1.00 0.02 0.19) = 0.000% HA ILE 19 - HB THR 26 10.24 +/- 0.39 0.058% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 14.93 +/- 0.85 0.006% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 18.93 +/- 2.03 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 20.32 +/- 0.60 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 24.01 +/- 0.60 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 27.88 +/- 0.66 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 1 structures by 0.53 A, kept. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.7: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.01 99.993% * 99.4369% (1.00 10.00 3.00 35.74) = 100.000% kept HB2 LYS+ 74 - HB THR 26 10.84 +/- 0.57 0.007% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 21.10 +/- 1.24 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.18 +/- 0.81 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.10 +/- 0.46 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.07 +/- 0.93 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 26.08 +/- 1.90 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 22.00 +/- 0.64 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 25.55 +/- 0.98 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 25.65 +/- 0.98 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 35.7: * O T HA THR 26 - QG2 THR 26 2.82 +/- 0.09 98.581% * 98.6211% (1.00 10.00 3.18 35.74) = 100.000% kept HA ASN 28 - QG2 THR 26 6.32 +/- 0.12 0.800% * 0.0304% (0.31 1.00 0.02 0.19) = 0.000% HA ILE 19 - QG2 THR 26 6.73 +/- 0.36 0.571% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 10.85 +/- 0.82 0.037% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.92 +/- 1.68 0.006% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.12 +/- 0.51 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.49 +/- 0.55 0.000% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 16.45 +/- 0.47 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.06 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.7: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.01 100.000% * 99.1149% (1.00 10.00 3.00 35.74) = 100.000% kept T HA SER 117 - QG2 THR 26 23.55 +/- 0.49 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 17.63 +/- 0.52 0.000% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 92.1: * O T HB2 TRP 27 - HA TRP 27 2.86 +/- 0.04 99.987% * 99.8554% (1.00 10.00 4.44 92.15) = 100.000% kept HA THR 77 - HA TRP 27 12.97 +/- 0.63 0.012% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.05 +/- 0.50 0.001% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.76, residual support = 92.1: * O T HB3 TRP 27 - HA TRP 27 2.21 +/- 0.01 99.995% * 99.7166% (1.00 10.00 3.76 92.15) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.44 +/- 0.48 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 14.90 +/- 0.80 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.20 +/- 0.76 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 15.52 +/- 0.61 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 16.11 +/- 1.94 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 92.1: * O T HA TRP 27 - HB2 TRP 27 2.86 +/- 0.04 99.994% * 99.7755% (1.00 10.00 4.44 92.15) = 100.000% kept HA ALA 91 - HB2 TRP 27 15.86 +/- 1.13 0.004% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 18.14 +/- 0.67 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 21.61 +/- 0.75 0.001% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.44, residual support = 92.1: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.44 92.15) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 15.61 +/- 0.77 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 15.24 +/- 0.94 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 15.21 +/- 0.83 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 16.79 +/- 0.84 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 17.86 +/- 1.65 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 92.1: * O T HA TRP 27 - HB3 TRP 27 2.21 +/- 0.01 99.999% * 99.7755% (1.00 10.00 3.76 92.15) = 100.000% kept HA ALA 91 - HB3 TRP 27 15.81 +/- 1.42 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 17.20 +/- 0.50 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 20.85 +/- 0.81 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 4.44, residual support = 92.1: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.998% * 99.8554% (1.00 10.00 4.44 92.15) = 100.000% kept HA THR 77 - HB3 TRP 27 11.00 +/- 0.83 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 17.02 +/- 0.53 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 4.22, residual support = 95.9: * O T HB2 ASN 28 - HA ASN 28 3.05 +/- 0.01 99.506% * 99.2152% (1.00 10.00 4.22 95.88) = 99.998% kept T HB2 ASN 35 - HA ASN 28 8.33 +/- 0.98 0.313% * 0.4448% (0.45 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.50 +/- 1.37 0.168% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 20.11 +/- 3.19 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 15.01 +/- 1.09 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 18.48 +/- 1.35 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 21.07 +/- 1.08 0.001% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 95.9: * O T HB3 ASN 28 - HA ASN 28 2.64 +/- 0.05 99.602% * 99.8456% (1.00 10.00 4.07 95.88) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.73 +/- 0.38 0.397% * 0.0922% (0.92 1.00 0.02 8.23) = 0.000% QE LYS+ 121 - HA ASN 28 19.77 +/- 2.54 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 20.57 +/- 1.04 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 4.22, residual support = 95.9: * O T HA ASN 28 - HB2 ASN 28 3.05 +/- 0.01 88.776% * 99.0365% (1.00 10.00 4.22 95.88) = 99.995% kept HA THR 26 - HB2 ASN 28 4.67 +/- 0.34 7.622% * 0.0306% (0.31 1.00 0.02 0.19) = 0.003% T HA ASN 28 - HB2 ASN 35 8.33 +/- 0.98 0.279% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA ALA 34 - HB2 ASN 35 5.70 +/- 0.31 2.164% * 0.0291% (0.29 1.00 0.02 18.11) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.30 +/- 1.48 1.107% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.48 +/- 0.35 0.019% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 14.21 +/- 1.99 0.012% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.87 +/- 0.62 0.016% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 17.98 +/- 2.68 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 23.92 +/- 0.73 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 25.70 +/- 0.99 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 23.07 +/- 1.17 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 27.13 +/- 0.98 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 24.56 +/- 1.87 0.000% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 30.37 +/- 1.67 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 25.87 +/- 1.31 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 28.83 +/- 1.15 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 26.42 +/- 2.66 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 95.9: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.974% * 99.4888% (1.00 10.00 5.15 95.88) = 100.000% kept T HB3 ASN 28 - HB2 ASN 35 9.04 +/- 1.10 0.007% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 28 7.57 +/- 0.43 0.017% * 0.0918% (0.92 1.00 0.02 8.23) = 0.000% HG2 GLN 30 - HB2 ASN 35 10.57 +/- 0.55 0.002% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 18.64 +/- 2.93 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 22.33 +/- 2.51 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 19.02 +/- 1.52 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 23.46 +/- 1.00 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.07, residual support = 95.9: * O T HA ASN 28 - HB3 ASN 28 2.64 +/- 0.05 99.249% * 99.4977% (1.00 10.00 4.07 95.88) = 100.000% kept HA THR 26 - HB3 ASN 28 6.07 +/- 0.30 0.725% * 0.0307% (0.31 1.00 0.02 0.19) = 0.000% HA ALA 34 - HB3 ASN 28 11.66 +/- 0.39 0.014% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 12.90 +/- 1.95 0.011% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 23.94 +/- 0.83 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 19.28 +/- 2.80 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 26.57 +/- 1.06 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 27.01 +/- 1.11 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 29.81 +/- 1.71 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.15, residual support = 95.9: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.988% * 99.2152% (1.00 10.00 5.15 95.88) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 9.04 +/- 1.10 0.007% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.27 +/- 1.67 0.005% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 20.54 +/- 3.20 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.53 +/- 1.42 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 16.29 +/- 1.05 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 23.19 +/- 1.08 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 4.96, residual support = 87.8: * O T HB2 GLU- 29 - HA GLU- 29 2.93 +/- 0.19 99.266% * 98.3644% (1.00 10.00 4.96 87.84) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 8.36 +/- 0.48 0.198% * 0.2203% (0.22 10.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HA LYS+ 33 9.02 +/- 0.67 0.131% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.00 +/- 0.50 0.006% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 9.37 +/- 1.55 0.161% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.24 +/- 0.71 0.008% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 13.36 +/- 2.15 0.024% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 10.80 +/- 1.93 0.075% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 12.07 +/- 1.30 0.035% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 12.03 +/- 0.99 0.026% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.59 +/- 1.35 0.013% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 17.25 +/- 1.09 0.003% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 16.50 +/- 0.66 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 12.77 +/- 1.58 0.020% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 14.22 +/- 2.05 0.012% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 18.27 +/- 0.87 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.29 +/- 0.68 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.51 +/- 0.75 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 24.94 +/- 1.75 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 25.60 +/- 1.01 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.58 +/- 0.80 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.23 +/- 1.13 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 17.48 +/- 0.83 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.42 +/- 0.41 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 25.01 +/- 1.15 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 24.09 +/- 1.15 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 24.32 +/- 1.37 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 22.01 +/- 0.76 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 22.92 +/- 0.77 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 26.71 +/- 1.81 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 28.68 +/- 1.62 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 27.71 +/- 1.13 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 29.43 +/- 1.12 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.30 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.926, support = 4.49, residual support = 87.8: * O T HG3 GLU- 29 - HA GLU- 29 3.19 +/- 0.26 12.109% * 82.8920% (1.00 10.00 4.23 87.84) = 64.111% kept O HB3 GLU- 29 - HA GLU- 29 2.68 +/- 0.16 33.999% * 16.5099% (0.80 1.00 4.97 87.84) = 35.851% kept QB GLU- 36 - HA LYS+ 33 2.52 +/- 0.42 52.001% * 0.0111% (0.13 1.00 0.02 0.02) = 0.037% QB GLU- 36 - HA GLN 32 4.48 +/- 0.20 1.664% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 10.18 +/- 0.81 0.013% * 0.2273% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 8.31 +/- 0.40 0.040% * 0.0403% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.31 +/- 0.76 0.049% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.98 +/- 0.38 0.049% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 8.76 +/- 0.60 0.036% * 0.0165% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.93 +/- 0.54 0.025% * 0.0186% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.31 +/- 0.63 0.013% * 0.0135% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.21 +/- 1.08 0.001% * 0.0602% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 16.07 +/- 2.12 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 27.70 +/- 1.58 0.000% * 0.0784% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 20.03 +/- 2.25 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 21.54 +/- 2.17 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 30.65 +/- 1.43 0.000% * 0.0176% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 32.39 +/- 1.41 0.000% * 0.0215% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.04 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 87.8: * O T HG2 GLU- 29 - HA GLU- 29 2.33 +/- 0.36 99.746% * 99.0116% (1.00 10.00 4.48 87.84) = 99.999% kept T HG2 GLU- 29 - HA LYS+ 33 9.15 +/- 0.88 0.125% * 0.2716% (0.27 10.00 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA GLN 32 7.92 +/- 0.56 0.119% * 0.2218% (0.22 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.97 +/- 0.55 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 15.47 +/- 1.05 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 13.97 +/- 1.11 0.003% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 24.43 +/- 2.70 0.000% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.04 +/- 0.84 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.39 +/- 0.53 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.99 +/- 0.66 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.38 +/- 0.62 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.33 +/- 0.53 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.41 +/- 0.64 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.62 +/- 0.83 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 26.80 +/- 3.49 0.000% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 24.78 +/- 0.82 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.49 +/- 0.54 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.52 +/- 0.99 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.20 +/- 0.76 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 29.92 +/- 3.01 0.000% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.17 +/- 0.78 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.06 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.96, residual support = 87.8: * O T HA GLU- 29 - HB2 GLU- 29 2.93 +/- 0.19 99.650% * 98.1508% (1.00 10.00 4.96 87.84) = 99.998% kept T HA LYS+ 33 - HB2 GLU- 29 9.02 +/- 0.67 0.132% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.36 +/- 0.48 0.199% * 0.4410% (0.45 10.00 0.02 0.02) = 0.001% HA VAL 18 - HB2 GLU- 29 13.73 +/- 0.63 0.011% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.64 +/- 0.51 0.005% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 18.61 +/- 3.47 0.002% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 21.22 +/- 0.98 0.001% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 26.75 +/- 1.73 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 28.14 +/- 0.70 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 25.12 +/- 0.84 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.886, support = 4.69, residual support = 87.8: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 87.809% * 15.5492% (0.80 1.00 4.67 87.84) = 57.377% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.48 +/- 0.24 12.187% * 83.2205% (1.00 10.00 4.72 87.84) = 42.623% kept T HB3 GLU- 79 - HB2 GLU- 29 14.30 +/- 1.94 0.000% * 0.3421% (0.41 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB2 GLU- 29 9.97 +/- 0.60 0.003% * 0.0405% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 16.60 +/- 1.38 0.000% * 0.0604% (0.73 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 26.21 +/- 1.46 0.000% * 0.7872% (0.95 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 87.8: * O T HG2 GLU- 29 - HB2 GLU- 29 2.93 +/- 0.18 99.991% * 99.6674% (1.00 10.00 4.20 87.84) = 100.000% kept HB3 PHE 45 - HB2 GLU- 29 16.74 +/- 0.55 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 15.91 +/- 0.88 0.004% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 GLU- 29 23.89 +/- 2.00 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.41 +/- 0.73 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.46 +/- 0.80 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.03 +/- 0.66 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.01 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 87.8: * O T HA GLU- 29 - HG2 GLU- 29 2.33 +/- 0.36 99.747% * 98.1508% (1.00 10.00 4.48 87.84) = 99.998% kept T HA LYS+ 33 - HG2 GLU- 29 9.15 +/- 0.88 0.125% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 7.92 +/- 0.56 0.119% * 0.4410% (0.45 10.00 0.02 0.02) = 0.001% HA VAL 18 - HG2 GLU- 29 16.01 +/- 1.37 0.005% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.09 +/- 1.30 0.003% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 19.21 +/- 3.88 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.27 +/- 0.78 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 30.00 +/- 0.95 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 27.79 +/- 1.88 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 27.13 +/- 0.71 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 87.8: * O T HB2 GLU- 29 - HG2 GLU- 29 2.93 +/- 0.18 99.959% * 67.1154% (1.00 10.00 0.02 87.84) = 99.999% kept QG GLU- 14 - HG2 GLU- 29 13.66 +/- 2.45 0.021% * 2.0715% (0.31 1.00 0.02 0.02) = 0.001% HB3 PHE 72 - HG2 GLU- 29 16.05 +/- 1.25 0.004% * 2.5189% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG2 GLU- 29 14.45 +/- 1.24 0.008% * 1.3282% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 18.14 +/- 0.95 0.002% * 3.0090% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 17.43 +/- 0.91 0.002% * 1.8661% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 19.19 +/- 1.13 0.001% * 2.5189% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 25.44 +/- 1.52 0.000% * 6.5786% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.14 +/- 0.83 0.000% * 4.6102% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 26.96 +/- 1.21 0.000% * 5.3742% (0.80 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 25.01 +/- 1.03 0.000% * 3.0090% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 14 structures by 0.53 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.44, residual support = 87.8: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 93.140% * 55.3193% (1.00 10.00 4.44 87.84) = 94.434% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.74 +/- 0.18 6.856% * 44.2962% (0.80 10.00 4.34 87.84) = 5.566% kept T QB GLU- 36 - HG2 GLU- 29 9.67 +/- 0.68 0.004% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.05 +/- 1.25 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.91 +/- 1.99 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 27.76 +/- 1.45 0.000% * 0.0523% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 4.81, residual support = 159.4: * O T HB2 GLN 30 - HA GLN 30 2.56 +/- 0.12 55.390% * 53.1933% (1.00 10.00 4.90 159.37) = 58.885% kept O T HG3 GLN 30 - HA GLN 30 2.69 +/- 0.44 44.585% * 46.1414% (0.87 10.00 4.68 159.37) = 41.115% kept QB GLU- 15 - HA GLN 30 10.33 +/- 1.51 0.019% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 14.66 +/- 1.25 0.002% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 21.33 +/- 0.72 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 13.42 +/- 0.86 0.003% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.95 +/- 0.85 0.001% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 21.23 +/- 0.74 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.19 +/- 0.66 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 23.95 +/- 0.57 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 27.13 +/- 1.00 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.992, support = 5.07, residual support = 157.6: * O T HB3 GLN 30 - HA GLN 30 3.03 +/- 0.02 45.593% * 98.5676% (1.00 10.00 5.12 159.37) = 98.897% kept QB LYS+ 33 - HA GLN 30 2.96 +/- 0.73 54.366% * 0.9217% (0.25 1.00 0.75 0.02) = 1.103% kept HB3 LYS+ 38 - HA GLN 30 12.64 +/- 1.76 0.009% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 18.41 +/- 4.65 0.028% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 16.55 +/- 0.51 0.002% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 22.64 +/- 1.40 0.000% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 22.89 +/- 0.69 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 20.55 +/- 1.80 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.52 +/- 0.76 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 19.64 +/- 0.57 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 27.52 +/- 1.26 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 26.11 +/- 1.21 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.01 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.77, residual support = 159.4: * O T HG2 GLN 30 - HA GLN 30 2.85 +/- 0.42 99.586% * 99.8053% (1.00 10.00 5.77 159.37) = 100.000% kept HB3 ASN 28 - HA GLN 30 7.51 +/- 0.18 0.411% * 0.0921% (0.92 1.00 0.02 8.23) = 0.000% QE LYS+ 121 - HA GLN 30 20.56 +/- 2.77 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 19.62 +/- 0.82 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 4.9, residual support = 159.4: * O T HA GLN 30 - HB2 GLN 30 2.56 +/- 0.12 99.773% * 99.6678% (1.00 10.00 4.90 159.37) = 100.000% kept HB THR 39 - HB2 GLN 30 8.92 +/- 1.76 0.110% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 8.52 +/- 0.99 0.104% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 13.07 +/- 2.02 0.011% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 19.88 +/- 0.99 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 21.04 +/- 3.05 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.81 +/- 0.92 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 21.29 +/- 0.73 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 25.28 +/- 1.38 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 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 = 4.05, residual support = 159.4: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.240% * 98.9590% (1.00 10.00 4.05 159.37) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.11 +/- 0.44 0.757% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 12.39 +/- 1.99 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 14.87 +/- 0.60 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 18.89 +/- 3.99 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 20.81 +/- 1.37 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.48 +/- 0.71 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 23.83 +/- 1.19 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 22.05 +/- 0.73 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 19.80 +/- 1.56 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 17.63 +/- 0.57 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 25.86 +/- 1.23 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 159.4: * O T HG2 GLN 30 - HB2 GLN 30 2.88 +/- 0.18 99.827% * 99.8053% (1.00 10.00 6.00 159.37) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.44 +/- 0.17 0.168% * 0.0921% (0.92 1.00 0.02 8.23) = 0.000% QE LYS+ 121 - HB2 GLN 30 18.74 +/- 2.74 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 17.47 +/- 0.71 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.12, residual support = 159.4: * O T HA GLN 30 - HB3 GLN 30 3.03 +/- 0.02 99.774% * 99.5115% (1.00 10.00 5.12 159.37) = 100.000% kept HB THR 39 - HB3 GLN 30 10.18 +/- 1.64 0.101% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 9.91 +/- 0.92 0.104% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.35 +/- 2.16 0.016% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 21.21 +/- 0.64 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 19.31 +/- 0.90 0.002% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 19.45 +/- 3.18 0.002% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 24.01 +/- 0.88 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 23.93 +/- 1.37 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 4.06, residual support = 159.4: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 95.404% * 81.6413% (1.00 10.00 4.05 159.37) = 98.991% kept O HG3 GLN 30 - HB3 GLN 30 2.92 +/- 0.09 4.592% * 17.2798% (0.87 1.00 4.88 159.37) = 1.009% kept QB GLU- 15 - HB3 GLN 30 10.90 +/- 1.37 0.002% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 14.93 +/- 1.09 0.000% * 0.0809% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 12.59 +/- 0.65 0.001% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.43 +/- 0.96 0.000% * 0.7082% (0.87 10.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 18.44 +/- 0.80 0.000% * 0.0754% (0.92 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 16.65 +/- 0.78 0.000% * 0.0397% (0.49 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 18.38 +/- 0.69 0.000% * 0.0462% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 21.83 +/- 0.64 0.000% * 0.0816% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.46 +/- 0.66 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 159.4: * O T HG2 GLN 30 - HB3 GLN 30 2.64 +/- 0.28 99.711% * 99.8053% (1.00 10.00 5.86 159.37) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.16 +/- 0.17 0.286% * 0.0921% (0.92 1.00 0.02 8.23) = 0.000% QE LYS+ 121 - HB3 GLN 30 18.94 +/- 2.74 0.001% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 18.11 +/- 0.87 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 5.77, residual support = 159.4: * O T HA GLN 30 - HG2 GLN 30 2.85 +/- 0.42 99.816% * 99.6678% (1.00 10.00 5.77 159.37) = 100.000% kept QB SER 13 - HG2 GLN 30 13.32 +/- 2.44 0.060% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 30 11.45 +/- 1.65 0.054% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 10.54 +/- 1.30 0.066% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 20.12 +/- 0.82 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 20.15 +/- 2.66 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 24.92 +/- 0.72 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.17 +/- 0.71 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 25.04 +/- 1.03 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.875, support = 6.25, residual support = 159.4: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 94.717% * 46.1414% (0.87 10.00 6.27 159.37) = 93.963% kept * O T HB2 GLN 30 - HG2 GLN 30 2.88 +/- 0.18 5.279% * 53.1933% (1.00 10.00 6.00 159.37) = 6.037% kept QB GLU- 15 - HG2 GLN 30 10.60 +/- 1.05 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 19.69 +/- 0.74 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.03 +/- 0.62 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 16.79 +/- 1.21 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.01 +/- 1.13 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 20.54 +/- 0.65 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.42 +/- 0.80 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 23.54 +/- 0.65 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 25.21 +/- 0.98 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 5.86, residual support = 159.4: * O T HB3 GLN 30 - HG2 GLN 30 2.64 +/- 0.28 97.035% * 99.4599% (1.00 10.00 5.86 159.37) = 99.999% kept QB LYS+ 33 - HG2 GLN 30 5.28 +/- 0.69 2.939% * 0.0248% (0.25 1.00 0.02 0.02) = 0.001% HB3 LYS+ 38 - HG2 GLN 30 14.82 +/- 1.99 0.008% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 18.70 +/- 4.47 0.014% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 16.47 +/- 0.55 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 21.10 +/- 1.14 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 18.74 +/- 1.53 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.45 +/- 0.70 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 23.11 +/- 0.78 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 19.96 +/- 0.67 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 25.51 +/- 1.00 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 24.06 +/- 1.04 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 229.5: * O T HB2 LEU 31 - HA LEU 31 2.99 +/- 0.04 99.565% * 99.2507% (1.00 10.00 6.00 229.53) = 100.000% kept HG LEU 98 - HA LEU 31 8.52 +/- 1.27 0.316% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.28 +/- 0.67 0.065% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 11.85 +/- 0.63 0.027% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 13.57 +/- 0.71 0.012% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 15.57 +/- 0.80 0.005% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 17.21 +/- 3.44 0.004% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 20.15 +/- 1.30 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 19.29 +/- 1.75 0.002% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.49 +/- 0.77 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.04 +/- 0.95 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 24.54 +/- 1.59 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.14 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 229.5: * O T HB3 LEU 31 - HA LEU 31 2.60 +/- 0.12 99.957% * 99.6763% (1.00 10.00 6.00 229.53) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.50 +/- 0.68 0.027% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.20 +/- 0.53 0.010% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 19.64 +/- 0.99 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.43 +/- 0.68 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.11 +/- 0.65 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 18.99 +/- 1.13 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 26.18 +/- 1.19 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.82, residual support = 229.5: * O T HG LEU 31 - HA LEU 31 2.81 +/- 0.60 80.799% * 99.6594% (0.80 10.00 5.82 229.53) = 99.989% kept QG1 VAL 41 - HA LEU 31 4.18 +/- 0.63 16.222% * 0.0310% (0.25 1.00 0.02 0.02) = 0.006% QD2 LEU 73 - HA LEU 31 5.64 +/- 1.15 2.975% * 0.1149% (0.92 1.00 0.02 1.41) = 0.004% QD1 ILE 56 - HA LEU 31 17.36 +/- 0.57 0.002% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 18.02 +/- 0.93 0.002% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.10 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 229.5: * T QD1 LEU 31 - HA LEU 31 3.51 +/- 0.22 100.000% *100.0000% (1.00 10.00 4.82 229.53) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.25 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 229.5: * T QD2 LEU 31 - HA LEU 31 2.47 +/- 0.54 99.706% * 99.6345% (1.00 10.00 5.71 229.53) = 99.999% kept T QG2 VAL 43 - HA LEU 31 7.28 +/- 1.07 0.291% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HA LEU 31 16.47 +/- 2.64 0.003% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 19.49 +/- 1.85 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.08 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 229.5: * O T HA LEU 31 - HB2 LEU 31 2.99 +/- 0.04 100.000% *100.0000% (1.00 10.00 6.00 229.53) = 100.000% kept Distance limit 3.47 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 = 229.5: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.992% * 99.6763% (1.00 10.00 6.00 229.53) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 8.92 +/- 0.73 0.007% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.75 +/- 0.76 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 21.76 +/- 0.94 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.62 +/- 0.64 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.11 +/- 0.59 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 21.06 +/- 1.06 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 27.74 +/- 1.36 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.87, residual support = 229.5: * O T HG LEU 31 - HB2 LEU 31 2.70 +/- 0.38 97.623% * 99.6594% (0.80 10.00 5.87 229.53) = 99.998% kept QD2 LEU 73 - HB2 LEU 31 6.81 +/- 1.14 0.923% * 0.1149% (0.92 1.00 0.02 1.41) = 0.001% QG1 VAL 41 - HB2 LEU 31 5.95 +/- 0.65 1.452% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LEU 31 18.49 +/- 0.60 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 19.98 +/- 0.94 0.001% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 229.5: * O T QD1 LEU 31 - HB2 LEU 31 2.68 +/- 0.18 100.000% *100.0000% (1.00 10.00 4.87 229.53) = 100.000% kept Distance limit 3.21 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 = 229.5: * O T QD2 LEU 31 - HB2 LEU 31 2.54 +/- 0.40 99.625% * 99.6345% (1.00 10.00 5.76 229.53) = 99.999% kept T QG2 VAL 43 - HB2 LEU 31 7.55 +/- 0.93 0.370% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB2 LEU 31 15.49 +/- 2.59 0.004% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 18.77 +/- 1.69 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 229.5: * O T HA LEU 31 - HB3 LEU 31 2.60 +/- 0.12 100.000% *100.0000% (1.00 10.00 6.00 229.53) = 100.000% kept Distance limit 3.18 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 = 229.5: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.986% * 99.2507% (1.00 10.00 6.00 229.53) = 100.000% kept HG LEU 98 - HB3 LEU 31 8.59 +/- 1.29 0.011% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 11.14 +/- 0.78 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 12.66 +/- 0.85 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 14.94 +/- 0.71 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 16.95 +/- 3.65 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 17.40 +/- 0.86 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 19.00 +/- 2.00 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 21.25 +/- 1.33 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.23 +/- 0.79 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.32 +/- 1.06 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 24.09 +/- 1.75 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.86, residual support = 229.5: * O T HG LEU 31 - HB3 LEU 31 2.71 +/- 0.16 94.641% * 98.0242% (0.80 10.00 5.87 229.53) = 99.994% kept T QD2 LEU 73 - HB3 LEU 31 7.28 +/- 0.86 0.363% * 1.1301% (0.92 10.00 0.02 1.41) = 0.004% QG1 VAL 41 - HB3 LEU 31 4.76 +/- 0.73 4.994% * 0.0305% (0.25 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 121 - HB3 LEU 31 18.81 +/- 1.03 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 18.27 +/- 0.65 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 229.5: * O T QD1 LEU 31 - HB3 LEU 31 2.12 +/- 0.10 100.000% *100.0000% (1.00 10.00 4.87 229.53) = 100.000% kept Distance limit 3.11 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 = 229.5: * O T QD2 LEU 31 - HB3 LEU 31 3.07 +/- 0.15 99.446% * 99.6345% (1.00 10.00 5.76 229.53) = 99.999% kept T QG2 VAL 43 - HB3 LEU 31 7.77 +/- 0.97 0.544% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB3 LEU 31 15.90 +/- 2.83 0.007% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 19.07 +/- 1.90 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.03 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.82, residual support = 229.5: * O T HA LEU 31 - HG LEU 31 2.81 +/- 0.60 100.000% *100.0000% (0.80 10.00 5.82 229.53) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 5.87, residual support = 229.5: * O T HB2 LEU 31 - HG LEU 31 2.70 +/- 0.38 99.545% * 99.2507% (0.80 10.00 5.87 229.53) = 100.000% kept HG LEU 98 - HG LEU 31 8.06 +/- 1.24 0.388% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.41 +/- 1.33 0.022% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 12.94 +/- 1.44 0.017% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 12.83 +/- 0.85 0.013% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 15.12 +/- 3.88 0.006% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 15.72 +/- 1.22 0.004% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 17.48 +/- 2.09 0.002% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 20.64 +/- 1.77 0.001% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 18.12 +/- 0.73 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 22.61 +/- 0.98 0.000% * 0.0984% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 22.61 +/- 1.84 0.000% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.87, residual support = 229.5: * O T HB3 LEU 31 - HG LEU 31 2.71 +/- 0.16 99.810% * 99.4283% (0.80 10.00 5.87 229.53) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.77 +/- 1.19 0.167% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 12.13 +/- 0.60 0.014% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 19.08 +/- 1.33 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 19.58 +/- 1.17 0.001% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 14.73 +/- 0.83 0.004% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.22 +/- 0.70 0.003% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 25.49 +/- 1.55 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.84, residual support = 229.5: * O T QD1 LEU 31 - HG LEU 31 2.11 +/- 0.02 100.000% *100.0000% (0.80 10.00 4.84 229.53) = 100.000% kept Distance limit 3.15 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 = 5.74, residual support = 229.5: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.615% * 99.6345% (0.80 10.00 5.74 229.53) = 99.999% kept T QG2 VAL 43 - HG LEU 31 5.99 +/- 0.90 0.383% * 0.2484% (0.20 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HG LEU 31 14.57 +/- 2.91 0.002% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 17.62 +/- 1.98 0.000% * 0.0447% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 229.5: * T HA LEU 31 - QD1 LEU 31 3.51 +/- 0.22 100.000% *100.0000% (1.00 10.00 4.82 229.53) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 229.5: * O T HB2 LEU 31 - QD1 LEU 31 2.68 +/- 0.18 98.190% * 99.2507% (1.00 10.00 4.87 229.53) = 99.999% kept HG LEU 98 - QD1 LEU 31 6.03 +/- 1.05 1.689% * 0.0522% (0.53 1.00 0.02 0.02) = 0.001% HG2 LYS+ 99 - QD1 LEU 31 10.73 +/- 0.77 0.029% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.78 +/- 0.86 0.029% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD1 LEU 31 12.40 +/- 3.19 0.021% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.18 +/- 0.64 0.022% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 13.72 +/- 0.84 0.007% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 14.26 +/- 1.75 0.006% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.05 +/- 0.72 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 18.31 +/- 0.94 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 17.30 +/- 1.18 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 18.37 +/- 1.52 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 229.5: * O T HB3 LEU 31 - QD1 LEU 31 2.12 +/- 0.10 99.901% * 99.6763% (1.00 10.00 4.87 229.53) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.06 +/- 0.61 0.088% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 11.16 +/- 0.38 0.005% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.04 +/- 0.62 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 16.62 +/- 0.88 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.51 +/- 0.63 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 15.70 +/- 1.02 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 21.32 +/- 1.22 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.84, residual support = 229.5: * O T HG LEU 31 - QD1 LEU 31 2.11 +/- 0.02 96.248% * 99.6594% (0.80 10.00 4.84 229.53) = 99.999% kept QG1 VAL 41 - QD1 LEU 31 4.02 +/- 0.63 3.532% * 0.0310% (0.25 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - QD1 LEU 31 5.94 +/- 0.47 0.218% * 0.1149% (0.92 1.00 0.02 1.41) = 0.000% QD1 ILE 56 - QD1 LEU 31 13.93 +/- 0.64 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 14.71 +/- 0.93 0.001% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 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 = 229.5: * O T QD2 LEU 31 - QD1 LEU 31 2.08 +/- 0.07 98.450% * 99.6345% (1.00 10.00 4.62 229.53) = 99.996% kept T QG2 VAL 43 - QD1 LEU 31 5.02 +/- 0.81 1.543% * 0.2484% (0.25 10.00 0.02 0.02) = 0.004% QG2 VAL 83 - QD1 LEU 31 11.53 +/- 2.52 0.006% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 14.10 +/- 1.66 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 229.5: * T HA LEU 31 - QD2 LEU 31 2.47 +/- 0.54 99.709% * 99.9324% (1.00 10.00 5.71 229.53) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.28 +/- 1.07 0.291% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.04 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 229.5: * O T HB2 LEU 31 - QD2 LEU 31 2.54 +/- 0.40 96.473% * 98.7715% (1.00 10.00 5.76 229.53) = 99.999% kept HG LEU 98 - QD2 LEU 31 7.03 +/- 1.23 0.939% * 0.0520% (0.53 1.00 0.02 0.02) = 0.001% T HB2 LEU 31 - QG2 VAL 43 7.55 +/- 0.93 0.352% * 0.0668% (0.07 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.44 +/- 0.49 1.377% * 0.0054% (0.05 1.00 0.02 15.35) = 0.000% HB3 ASP- 44 - QD2 LEU 31 9.80 +/- 0.66 0.044% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% T QB ALA 84 - QD2 LEU 31 13.94 +/- 1.53 0.005% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 11.80 +/- 2.97 0.022% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 11.25 +/- 0.87 0.025% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.87 +/- 0.71 0.028% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 7.58 +/- 1.15 0.388% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 8.61 +/- 2.50 0.173% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 12.58 +/- 0.84 0.011% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.92 +/- 0.65 0.042% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.40 +/- 0.69 0.004% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.26 +/- 0.79 0.063% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 18.48 +/- 0.83 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 17.24 +/- 1.13 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 10.76 +/- 1.00 0.025% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.94 +/- 0.55 0.009% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 18.35 +/- 1.32 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 13.98 +/- 0.95 0.005% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.67 +/- 1.34 0.006% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 16.17 +/- 0.82 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 14.95 +/- 0.86 0.003% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 229.5: * O T HB3 LEU 31 - QD2 LEU 31 3.07 +/- 0.15 88.161% * 99.5873% (1.00 10.00 5.76 229.53) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 6.74 +/- 0.66 1.026% * 0.0446% (0.45 1.00 0.02 0.02) = 0.001% T HB3 LEU 31 - QG2 VAL 43 7.77 +/- 0.97 0.513% * 0.0674% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 6.22 +/- 1.59 9.355% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 9.21 +/- 0.39 0.135% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 8.00 +/- 0.49 0.320% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 15.93 +/- 1.09 0.005% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 12.06 +/- 0.67 0.026% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.34 +/- 0.59 0.022% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.07 +/- 0.64 0.173% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.71 +/- 0.63 0.223% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 15.98 +/- 1.28 0.005% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 12.90 +/- 0.85 0.019% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 20.74 +/- 1.12 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.41 +/- 1.48 0.006% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 14.51 +/- 1.18 0.010% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 5.73, residual support = 229.2: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 81.505% * 97.5823% (0.80 10.00 5.74 229.53) = 99.871% kept QD2 LEU 73 - QD2 LEU 31 4.00 +/- 0.74 3.583% * 1.8302% (0.92 1.00 0.33 1.41) = 0.082% QD2 LEU 73 - QG2 VAL 43 4.09 +/- 1.25 12.634% * 0.2855% (0.06 1.00 0.75 9.75) = 0.045% QG1 VAL 41 - QD2 LEU 31 4.48 +/- 0.76 1.870% * 0.0304% (0.25 1.00 0.02 0.02) = 0.001% T HG LEU 31 - QG2 VAL 43 5.99 +/- 0.90 0.316% * 0.0660% (0.05 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.39 +/- 0.55 0.001% * 0.1216% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.88 +/- 0.44 0.079% * 0.0021% (0.02 1.00 0.02 1.96) = 0.000% QD1 ILE 56 - QG2 VAL 43 9.60 +/- 0.64 0.011% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.07 +/- 1.06 0.001% * 0.0690% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 13.56 +/- 0.78 0.001% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 229.5: * O T QD1 LEU 31 - QD2 LEU 31 2.08 +/- 0.07 98.457% * 99.9324% (1.00 10.00 4.62 229.53) = 99.999% kept T QD1 LEU 31 - QG2 VAL 43 5.02 +/- 0.81 1.543% * 0.0676% (0.07 10.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.682, support = 2.98, residual support = 41.7: * O T QB GLN 32 - HA GLN 32 2.38 +/- 0.10 87.077% * 44.0387% (0.69 10.00 2.96 43.92) = 93.713% kept T QB GLN 32 - HA LYS+ 33 4.14 +/- 0.27 3.678% * 45.3189% (0.71 10.00 4.63 13.25) = 4.074% kept T QB GLN 32 - HA GLU- 29 3.62 +/- 0.41 9.207% * 9.8366% (0.45 10.00 0.69 0.02) = 2.213% kept HB VAL 24 - HA GLU- 29 11.04 +/- 0.41 0.009% * 0.0284% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 12.51 +/- 1.26 0.006% * 0.0353% (0.55 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.72 +/- 0.59 0.004% * 0.0363% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 14.49 +/- 0.91 0.002% * 0.0436% (0.68 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 12.10 +/- 1.90 0.009% * 0.0070% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 15.81 +/- 1.10 0.001% * 0.0418% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.92 +/- 0.88 0.001% * 0.0449% (0.70 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 19.03 +/- 0.88 0.000% * 0.0407% (0.63 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 17.52 +/- 0.86 0.001% * 0.0229% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.26 +/- 2.25 0.002% * 0.0044% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 15.92 +/- 1.99 0.001% * 0.0068% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.89 +/- 0.81 0.000% * 0.0265% (0.41 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 27.61 +/- 0.67 0.000% * 0.0897% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 28.05 +/- 0.64 0.000% * 0.0872% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 28.59 +/- 1.58 0.000% * 0.0872% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 26.76 +/- 1.43 0.000% * 0.0567% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 29.65 +/- 1.46 0.000% * 0.0897% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 27.85 +/- 0.49 0.000% * 0.0567% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 0.685, support = 3.17, residual support = 39.8: * O T QG GLN 32 - HA GLN 32 2.48 +/- 0.21 77.314% * 46.3824% (0.69 10.00 3.07 43.92) = 87.397% kept T QG GLN 32 - HA LYS+ 33 4.64 +/- 1.15 9.407% * 47.7306% (0.71 10.00 4.34 13.25) = 10.943% kept T QG GLN 32 - HA GLU- 29 4.28 +/- 1.24 13.256% * 5.1394% (0.45 10.00 0.34 0.02) = 1.660% kept T HB2 GLU- 100 - HA GLN 32 11.95 +/- 1.33 0.009% * 0.1290% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 12.89 +/- 0.94 0.005% * 0.1327% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 13.23 +/- 1.96 0.005% * 0.0262% (0.39 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 17.24 +/- 1.05 0.001% * 0.0839% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.16 +/- 2.00 0.001% * 0.0402% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 18.42 +/- 1.82 0.001% * 0.0414% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.52 +/- 0.99 0.000% * 0.0281% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.49 +/- 0.54 0.000% * 0.0290% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 17.97 +/- 0.55 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.99 +/- 0.66 0.000% * 0.0103% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.38 +/- 0.62 0.000% * 0.0183% (0.27 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 29.61 +/- 0.64 0.000% * 0.0945% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.41 +/- 0.64 0.000% * 0.0106% (0.16 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 30.60 +/- 0.53 0.000% * 0.0597% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.17 +/- 0.78 0.000% * 0.0103% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.20 +/- 0.76 0.000% * 0.0106% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.33 +/- 0.53 0.000% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 29.36 +/- 1.02 0.000% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.699, support = 2.93, residual support = 40.7: * O T HA GLN 32 - QB GLN 32 2.38 +/- 0.10 87.103% * 38.8471% (0.69 10.00 2.96 43.92) = 91.376% kept T HA GLU- 29 - QB GLN 32 3.62 +/- 0.41 9.210% * 17.4071% (0.90 10.00 0.69 0.02) = 4.330% kept T HA LYS+ 33 - QB GLN 32 4.14 +/- 0.27 3.680% * 43.2198% (0.76 10.00 4.63 13.25) = 4.295% kept HA VAL 70 - QB GLN 32 12.59 +/- 0.58 0.004% * 0.0254% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 14.33 +/- 0.51 0.002% * 0.0522% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 20.40 +/- 3.76 0.000% * 0.0546% (0.97 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.00 +/- 0.77 0.000% * 0.2753% (0.49 10.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.64 +/- 0.84 0.000% * 0.0522% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 27.53 +/- 1.96 0.000% * 0.0411% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 25.63 +/- 0.71 0.000% * 0.0254% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.16, residual support = 43.9: * O T QG GLN 32 - QB GLN 32 2.09 +/- 0.03 99.996% * 99.7611% (1.00 10.00 3.16 43.92) = 100.000% kept QG GLU- 79 - QB GLN 32 14.72 +/- 1.69 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 12.78 +/- 1.19 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 20.44 +/- 0.71 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 18.15 +/- 0.62 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.17 +/- 0.53 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 27.48 +/- 0.68 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 266 (4.00, 2.39, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.703, support = 3.13, residual support = 39.0: * O T HA GLN 32 - QG GLN 32 2.48 +/- 0.21 77.327% * 42.5914% (0.69 10.00 3.07 43.92) = 85.216% kept T HA LYS+ 33 - QG GLN 32 4.64 +/- 1.15 9.409% * 47.3857% (0.76 10.00 4.34 13.25) = 11.536% kept T HA GLU- 29 - QG GLN 32 4.28 +/- 1.24 13.257% * 9.4676% (0.90 10.00 0.34 0.02) = 3.248% kept HA VAL 70 - QG GLN 32 13.01 +/- 0.64 0.004% * 0.0278% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.06 +/- 0.60 0.002% * 0.0572% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 20.71 +/- 4.26 0.000% * 0.0598% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 26.01 +/- 0.79 0.000% * 0.2780% (0.45 10.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.21 +/- 1.26 0.000% * 0.0572% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 27.84 +/- 2.33 0.000% * 0.0450% (0.73 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.52 +/- 1.19 0.000% * 0.0302% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 43.9: * O T QB GLN 32 - QG GLN 32 2.09 +/- 0.03 99.994% * 99.6746% (1.00 10.00 3.16 43.92) = 100.000% kept HB VAL 24 - QG GLN 32 13.01 +/- 1.46 0.002% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 13.09 +/- 1.25 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 14.19 +/- 2.07 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 18.04 +/- 0.96 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 26.39 +/- 1.58 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.28 +/- 0.63 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 156.7: * O T QB LYS+ 33 - HA LYS+ 33 2.20 +/- 0.04 98.780% * 96.5845% (1.00 10.00 6.48 156.66) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.32 +/- 0.19 0.493% * 0.2484% (0.26 10.00 0.02 13.25) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.21 +/- 0.84 0.294% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.85 +/- 0.17 0.286% * 0.0067% (0.07 1.00 0.02 24.91) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.80 +/- 0.37 0.051% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.14 +/- 0.85 0.024% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.67 +/- 0.16 0.055% * 0.0062% (0.06 1.00 0.02 1.37) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.29 +/- 0.71 0.011% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLU- 29 19.46 +/- 2.49 0.000% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 24.90 +/- 1.98 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 17.25 +/- 1.00 0.000% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 17.95 +/- 0.67 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 18.29 +/- 0.38 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.30 +/- 1.32 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 23.06 +/- 2.49 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.39 +/- 0.39 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 16.43 +/- 0.82 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.29 +/- 1.15 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 17.70 +/- 0.73 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 18.38 +/- 1.29 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 19.36 +/- 1.14 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 20.21 +/- 0.89 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 30.17 +/- 1.09 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 22.00 +/- 0.74 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.39 +/- 0.70 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 26.35 +/- 0.65 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 27.77 +/- 1.18 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 24.20 +/- 1.53 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 30.23 +/- 1.12 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 29.20 +/- 1.27 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 32.20 +/- 1.17 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 27.63 +/- 1.28 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 25.18 +/- 0.68 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 28.50 +/- 1.15 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 25.83 +/- 0.79 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 26.76 +/- 1.28 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 30.44 +/- 1.20 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 30.39 +/- 1.00 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 23.07 +/- 1.50 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 25.24 +/- 1.68 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 24.80 +/- 1.46 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 27.54 +/- 1.35 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.26, residual support = 156.6: * O T HG3 LYS+ 33 - HA LYS+ 33 3.09 +/- 0.20 94.707% * 94.7097% (1.00 10.00 6.26 156.66) = 99.987% kept T HG3 LYS+ 33 - HA GLN 32 6.33 +/- 0.79 2.493% * 0.2436% (0.26 10.00 0.02 13.25) = 0.007% T HG3 LYS+ 33 - HA GLU- 29 7.97 +/- 1.89 2.009% * 0.2644% (0.28 10.00 0.02 0.02) = 0.006% QB ALA 12 - HA LYS+ 33 12.47 +/- 3.00 0.156% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 16.99 +/- 1.19 0.004% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.72 +/- 1.71 0.011% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 12.54 +/- 1.03 0.028% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.37 +/- 4.00 0.112% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.44 +/- 0.56 0.039% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.72 +/- 0.82 0.069% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 13.04 +/- 0.62 0.018% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.69 +/- 1.10 0.133% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.10 +/- 1.15 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 12.07 +/- 0.88 0.032% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 21.09 +/- 0.46 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 15.92 +/- 3.38 0.026% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 19.29 +/- 1.66 0.002% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 13.31 +/- 0.71 0.017% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.98 +/- 1.11 0.002% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.61 +/- 0.86 0.023% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.55 +/- 1.31 0.017% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 14.59 +/- 0.44 0.009% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.08 +/- 0.96 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.66 +/- 1.54 0.051% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.28 +/- 1.02 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.31 +/- 0.94 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 17.18 +/- 0.83 0.004% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 14.71 +/- 0.79 0.009% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.58 +/- 1.28 0.011% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.52 +/- 0.84 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 17.93 +/- 3.17 0.004% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 23.34 +/- 1.77 0.001% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 19.34 +/- 1.71 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 23.92 +/- 1.56 0.000% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 23.55 +/- 3.31 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.09 +/- 0.63 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 31.51 +/- 0.74 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 21.20 +/- 3.72 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.72 +/- 1.99 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 22.04 +/- 1.88 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.14 +/- 0.55 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.06 +/- 0.82 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 25.48 +/- 1.75 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 31.21 +/- 0.52 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 30.99 +/- 0.86 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.05 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 156.6: * T QD LYS+ 33 - HA LYS+ 33 3.39 +/- 0.68 97.268% * 97.7340% (1.00 10.00 5.02 156.66) = 99.993% kept T QD LYS+ 33 - HA GLN 32 6.79 +/- 1.33 1.579% * 0.2513% (0.26 10.00 0.02 13.25) = 0.004% T QD LYS+ 33 - HA GLU- 29 7.40 +/- 1.50 1.120% * 0.2729% (0.28 10.00 0.02 0.02) = 0.003% HD2 LYS+ 74 - HA LYS+ 33 18.12 +/- 0.87 0.006% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.52 +/- 0.74 0.002% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 31.79 +/- 0.79 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 16.54 +/- 0.55 0.011% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 25.14 +/- 1.33 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.44 +/- 0.75 0.006% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.22 +/- 1.20 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 20.77 +/- 0.80 0.003% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 30.80 +/- 0.87 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.91 +/- 0.67 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 26.29 +/- 1.39 0.001% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 28.97 +/- 1.09 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 31.16 +/- 0.98 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 29.43 +/- 0.99 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 31.29 +/- 0.94 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.18 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.825, support = 5.14, residual support = 127.7: * T QE LYS+ 33 - HA LYS+ 33 3.67 +/- 0.78 28.392% * 71.2800% (1.00 10.00 5.69 156.66) = 79.786% kept T HB2 ASN 35 - HA GLN 32 3.02 +/- 0.33 61.462% * 6.2529% (0.09 10.00 2.31 7.77) = 15.151% kept T HB2 ASN 28 - HA GLU- 29 4.33 +/- 0.11 6.544% * 19.5065% (0.27 10.00 4.90 31.31) = 5.033% kept T HB2 ASN 35 - HA LYS+ 33 5.71 +/- 0.14 1.208% * 0.2431% (0.34 10.00 0.02 0.58) = 0.012% T QE LYS+ 33 - HA GLU- 29 7.46 +/- 2.08 1.468% * 0.1990% (0.28 10.00 0.02 0.02) = 0.012% T QE LYS+ 33 - HA GLN 32 6.90 +/- 1.30 0.645% * 0.1833% (0.26 10.00 0.02 13.25) = 0.005% T HB2 ASN 28 - HA GLN 32 8.28 +/- 0.62 0.141% * 0.1797% (0.25 10.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 33 11.13 +/- 0.39 0.023% * 0.6987% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.73 +/- 0.50 0.096% * 0.0679% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 20.35 +/- 1.09 0.001% * 0.6393% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 12.83 +/- 1.63 0.012% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 17.17 +/- 1.12 0.002% * 0.0443% (0.06 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 22.07 +/- 1.20 0.000% * 0.1785% (0.25 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.93 +/- 1.11 0.000% * 0.1587% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 22.34 +/- 0.92 0.000% * 0.1644% (0.23 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 21.04 +/- 1.09 0.000% * 0.0408% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 15.78 +/- 1.38 0.003% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.85 +/- 1.45 0.001% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 26.00 +/- 1.24 0.000% * 0.0461% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 23.78 +/- 2.63 0.000% * 0.0137% (0.19 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 29.30 +/- 2.92 0.000% * 0.0490% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.76 +/- 1.22 0.001% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 24.78 +/- 1.31 0.000% * 0.0119% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 26.27 +/- 3.32 0.000% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 156.7: * O T HA LYS+ 33 - QB LYS+ 33 2.20 +/- 0.04 97.411% * 98.1731% (1.00 10.00 6.48 156.66) = 99.995% kept T HA GLU- 29 - QB LYS+ 33 6.21 +/- 0.84 0.290% * 0.9474% (0.97 10.00 0.02 0.02) = 0.003% T HA GLN 32 - QB LYS+ 33 5.32 +/- 0.19 0.486% * 0.2730% (0.28 10.00 0.02 13.25) = 0.001% HB2 SER 37 - QB LYS+ 33 5.12 +/- 1.05 1.780% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 9.21 +/- 1.02 0.024% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.93 +/- 0.72 0.007% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 21.98 +/- 3.25 0.000% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.77 +/- 0.78 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 23.32 +/- 0.87 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.57 +/- 0.99 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 28.46 +/- 1.74 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.22, residual support = 156.7: * O T HG3 LYS+ 33 - QB LYS+ 33 2.49 +/- 0.08 99.288% * 96.3761% (1.00 10.00 6.22 156.66) = 99.999% kept QB ALA 12 - QB LYS+ 33 10.24 +/- 2.90 0.609% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 10.16 +/- 0.52 0.023% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 9.52 +/- 1.04 0.040% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 10.49 +/- 0.85 0.020% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.90 +/- 1.06 0.002% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 17.25 +/- 1.23 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 18.43 +/- 0.50 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.93 +/- 1.18 0.010% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.37 +/- 0.77 0.004% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 20.41 +/- 1.53 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 20.20 +/- 1.32 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 19.70 +/- 2.85 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 20.95 +/- 0.65 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 26.87 +/- 0.86 0.000% * 0.0864% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 5.08, residual support = 156.7: * O T QD LYS+ 33 - QB LYS+ 33 2.31 +/- 0.30 99.997% * 97.3258% (1.00 10.00 5.08 156.66) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.32 +/- 0.86 0.002% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 21.82 +/- 1.45 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.73 +/- 0.78 0.001% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.43 +/- 0.73 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 25.99 +/- 1.01 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.01 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 156.7: * T QE LYS+ 33 - QB LYS+ 33 2.63 +/- 0.71 98.713% * 98.6189% (1.00 10.00 5.66 156.66) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.44 +/- 0.26 1.070% * 0.0336% (0.34 1.00 0.02 0.58) = 0.000% HB2 ASN 28 - QB LYS+ 33 9.25 +/- 0.69 0.110% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 16.70 +/- 1.23 0.004% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 11.10 +/- 1.63 0.100% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.79 +/- 1.03 0.002% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.48 +/- 1.14 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 25.13 +/- 2.51 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 0.991, support = 6.2, residual support = 155.2: * O T HA LYS+ 33 - HG3 LYS+ 33 3.09 +/- 0.20 72.814% * 74.2013% (1.00 10.00 6.26 156.66) = 99.083% kept T HA GLN 32 - HG3 LYS+ 33 6.33 +/- 0.79 2.335% * 20.6307% (0.28 10.00 4.48 13.25) = 0.883% T HA GLU- 29 - HG3 LYS+ 33 7.97 +/- 1.89 1.962% * 0.7161% (0.97 10.00 0.02 0.02) = 0.026% HB2 SER 37 - HG3 LYS+ 33 4.91 +/- 2.04 22.402% * 0.0165% (0.22 1.00 0.02 0.02) = 0.007% HA VAL 18 - HG3 LYS+ 65 8.43 +/- 1.08 0.257% * 0.0606% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.40 +/- 1.56 0.121% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.07 +/- 0.80 0.024% * 0.0702% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 16.99 +/- 1.19 0.003% * 0.3686% (0.50 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.56 +/- 0.71 0.018% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.72 +/- 1.71 0.009% * 0.1025% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 19.29 +/- 1.66 0.002% * 0.3557% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.10 +/- 1.15 0.001% * 0.6408% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 13.67 +/- 0.37 0.011% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 14.72 +/- 0.95 0.008% * 0.0556% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.08 +/- 0.96 0.001% * 0.4550% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 21.09 +/- 0.46 0.001% * 0.4715% (0.64 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.28 +/- 1.02 0.000% * 0.6184% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 14.69 +/- 0.78 0.007% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.47 +/- 0.29 0.005% * 0.0409% (0.55 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.98 +/- 1.11 0.002% * 0.1311% (0.18 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.64 +/- 0.46 0.001% * 0.0728% (0.10 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 18.07 +/- 0.33 0.002% * 0.0446% (0.60 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.31 +/- 0.94 0.000% * 0.1782% (0.24 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.17 +/- 1.48 0.001% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 16.76 +/- 1.72 0.004% * 0.0082% (0.11 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 25.22 +/- 3.73 0.000% * 0.0665% (0.90 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 22.83 +/- 3.62 0.001% * 0.0423% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 21.17 +/- 0.99 0.001% * 0.0349% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 21.48 +/- 1.71 0.001% * 0.0320% (0.43 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 19.26 +/- 1.24 0.001% * 0.0143% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 25.50 +/- 0.93 0.000% * 0.0644% (0.87 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.58 +/- 1.15 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.59 +/- 1.42 0.000% * 0.0390% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 23.19 +/- 0.51 0.000% * 0.0248% (0.33 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 21.32 +/- 0.69 0.001% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 29.40 +/- 0.91 0.000% * 0.0575% (0.77 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 28.11 +/- 4.88 0.000% * 0.0331% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 23.81 +/- 1.51 0.000% * 0.0146% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 27.79 +/- 1.10 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 32.28 +/- 2.20 0.000% * 0.0229% (0.31 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.94 +/- 1.30 0.000% * 0.0194% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 31.71 +/- 1.30 0.000% * 0.0198% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 31.95 +/- 2.47 0.000% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.10 +/- 1.52 0.000% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.836, support = 6.1, residual support = 147.3: * O T QB LYS+ 33 - HG3 LYS+ 33 2.49 +/- 0.08 45.308% * 60.0127% (1.00 10.00 6.22 156.66) = 58.865% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.43 +/- 0.07 52.671% * 36.0742% (0.60 10.00 5.94 133.92) = 41.134% kept HB ILE 103 - HG3 LYS+ 102 6.05 +/- 1.28 0.758% * 0.0282% (0.47 1.00 0.02 22.33) = 0.000% HB3 ASP- 105 - HG3 LYS+ 106 5.27 +/- 0.18 0.514% * 0.0374% (0.62 1.00 0.02 19.35) = 0.000% HB ILE 103 - HG3 LYS+ 106 5.50 +/- 0.35 0.415% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.55 +/- 1.01 0.223% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 10.98 +/- 1.34 0.009% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 9.30 +/- 2.05 0.052% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 9.96 +/- 1.42 0.017% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 11.12 +/- 1.59 0.010% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 17.25 +/- 1.23 0.000% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 17.40 +/- 0.47 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.90 +/- 1.06 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.06 +/- 0.54 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 18.43 +/- 0.50 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 11.86 +/- 2.20 0.007% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 15.51 +/- 1.77 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.39 +/- 1.29 0.004% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 15.85 +/- 1.59 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.28 +/- 0.71 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.18 +/- 0.96 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.68 +/- 0.62 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.95 +/- 0.57 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 19.28 +/- 0.76 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.11 +/- 0.71 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 14.81 +/- 0.52 0.001% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 18.14 +/- 1.04 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.67 +/- 0.97 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 20.85 +/- 2.64 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 21.65 +/- 1.70 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 21.49 +/- 1.05 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.53 +/- 1.03 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 23.97 +/- 2.10 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.52 +/- 0.59 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 22.11 +/- 0.79 0.000% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.34 +/- 1.42 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 22.17 +/- 0.51 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.41 +/- 0.55 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 17.62 +/- 1.25 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 25.24 +/- 2.08 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.95 +/- 1.46 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 24.45 +/- 0.70 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 26.76 +/- 1.67 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 22.46 +/- 1.68 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.07 +/- 1.40 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 28.11 +/- 1.18 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 23.76 +/- 1.75 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 27.37 +/- 2.62 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 30.74 +/- 1.55 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 22.76 +/- 1.31 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 25.39 +/- 1.55 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.03 +/- 1.38 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 31.25 +/- 1.44 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 28.37 +/- 1.23 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.06 +/- 1.51 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.56 +/- 1.84 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 156.7: * O T QD LYS+ 33 - HG3 LYS+ 33 2.37 +/- 0.17 99.930% * 94.8130% (1.00 10.00 4.55 156.66) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.19 +/- 0.98 0.040% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 12.69 +/- 0.95 0.005% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 16.63 +/- 2.15 0.002% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.47 +/- 1.62 0.012% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 17.09 +/- 0.94 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.05 +/- 1.49 0.004% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.46 +/- 0.60 0.000% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.82 +/- 0.81 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.90 +/- 0.60 0.001% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.10 +/- 1.07 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 23.14 +/- 1.60 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 17.47 +/- 0.39 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 16.72 +/- 0.98 0.001% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 19.73 +/- 0.76 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 30.37 +/- 0.76 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 16.57 +/- 1.70 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 20.45 +/- 1.37 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 23.51 +/- 1.79 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.56 +/- 1.21 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.49 +/- 1.23 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.66 +/- 0.76 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 29.06 +/- 1.07 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 31.68 +/- 1.65 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.07 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.882, support = 4.75, residual support = 160.2: O T QE LYS+ 65 - HG3 LYS+ 65 2.51 +/- 0.50 58.727% * 42.3520% (0.77 10.00 4.28 163.32) = 52.533% kept * O T QE LYS+ 33 - HG3 LYS+ 33 2.76 +/- 0.61 41.096% * 54.6859% (1.00 10.00 5.26 156.66) = 47.467% kept HB2 ASN 35 - HG3 LYS+ 33 7.14 +/- 0.28 0.135% * 0.0187% (0.34 1.00 0.02 0.58) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 11.20 +/- 1.56 0.011% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.14 +/- 2.30 0.001% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.31 +/- 1.15 0.000% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.96 +/- 1.23 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.60 +/- 0.85 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 11.41 +/- 2.49 0.012% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.37 +/- 0.74 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.37 +/- 1.54 0.006% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 20.36 +/- 1.70 0.000% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 19.88 +/- 1.03 0.000% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.31 +/- 1.32 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.45 +/- 1.14 0.004% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 20.60 +/- 0.38 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.17 +/- 1.05 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.81 +/- 1.73 0.000% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 20.43 +/- 3.70 0.000% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.56 +/- 1.07 0.001% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.12 +/- 0.90 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.74 +/- 1.41 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.10 +/- 1.20 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.56 +/- 0.53 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.52 +/- 1.75 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 17.88 +/- 1.16 0.001% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.98 +/- 1.13 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 27.28 +/- 4.43 0.000% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 28.56 +/- 2.93 0.000% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.99 +/- 0.78 0.000% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 31.05 +/- 0.79 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 29.59 +/- 1.41 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.02, residual support = 156.6: * T HA LYS+ 33 - QD LYS+ 33 3.39 +/- 0.68 74.566% * 96.0049% (1.00 10.00 5.02 156.66) = 99.977% kept T HA GLU- 29 - QD LYS+ 33 7.40 +/- 1.50 0.814% * 0.9265% (0.97 10.00 0.02 0.02) = 0.011% HB2 SER 37 - QD LYS+ 33 5.23 +/- 1.38 22.382% * 0.0214% (0.22 1.00 0.02 0.02) = 0.007% T HA GLN 32 - QD LYS+ 33 6.79 +/- 1.33 1.223% * 0.2669% (0.28 10.00 0.02 13.25) = 0.005% HA VAL 70 - QD LYS+ 33 9.16 +/- 1.84 0.704% * 0.0833% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QD LYS+ 33 10.59 +/- 1.58 0.219% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.58 +/- 0.38 0.064% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.67 +/- 0.89 0.017% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 30.80 +/- 0.87 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 31.79 +/- 0.79 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 22.88 +/- 3.09 0.001% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 23.54 +/- 1.43 0.001% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.55 +/- 0.59 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.60 +/- 0.87 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 22.78 +/- 1.18 0.001% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.42 +/- 0.64 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.22 +/- 1.20 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 25.56 +/- 1.85 0.001% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 21.35 +/- 0.89 0.002% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.10 +/- 0.96 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 29.31 +/- 1.74 0.000% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.84 +/- 0.80 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 156.7: * O T QB LYS+ 33 - QD LYS+ 33 2.31 +/- 0.30 99.620% * 94.1852% (1.00 10.00 5.08 156.66) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.38 +/- 0.60 0.286% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 13.95 +/- 2.16 0.003% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 10.58 +/- 0.79 0.017% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 9.80 +/- 1.31 0.034% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.50 +/- 0.53 0.015% * 0.0478% (0.51 1.00 0.02 2.28) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 17.31 +/- 0.87 0.001% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.01 +/- 0.88 0.003% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.08 +/- 1.00 0.011% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.83 +/- 1.00 0.000% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 16.68 +/- 0.54 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 12.89 +/- 1.25 0.005% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 25.16 +/- 1.58 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 17.82 +/- 1.53 0.001% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.36 +/- 0.47 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 18.09 +/- 1.06 0.001% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 20.79 +/- 1.93 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 18.50 +/- 0.94 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.43 +/- 0.73 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 27.90 +/- 1.01 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 21.57 +/- 1.68 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 22.27 +/- 1.40 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 22.37 +/- 1.10 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 27.81 +/- 1.24 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 23.33 +/- 1.24 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 25.81 +/- 1.09 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 26.43 +/- 0.73 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 29.48 +/- 1.48 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 156.7: * O T HG3 LYS+ 33 - QD LYS+ 33 2.37 +/- 0.17 97.169% * 93.1714% (1.00 10.00 4.55 156.66) = 99.998% kept QB ALA 12 - QD LYS+ 33 9.15 +/- 2.50 2.664% * 0.0746% (0.80 1.00 0.02 0.02) = 0.002% HB2 LYS+ 112 - HD3 LYS+ 111 7.68 +/- 0.34 0.090% * 0.0749% (0.80 1.00 0.02 26.23) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 12.69 +/- 0.95 0.005% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 10.28 +/- 0.91 0.018% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 10.95 +/- 1.21 0.014% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 16.63 +/- 2.15 0.001% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 17.09 +/- 0.94 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 13.94 +/- 1.22 0.003% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.23 +/- 0.57 0.009% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 10.58 +/- 0.75 0.014% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.46 +/- 0.60 0.000% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 23.14 +/- 1.60 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.46 +/- 1.09 0.004% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.82 +/- 0.81 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.07 +/- 1.19 0.004% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.78 +/- 0.74 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 18.28 +/- 1.03 0.001% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 30.37 +/- 0.76 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 21.60 +/- 1.15 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.35 +/- 1.12 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 20.98 +/- 2.23 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 20.86 +/- 1.34 0.000% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.66 +/- 1.47 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.48 +/- 0.89 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 27.19 +/- 1.40 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 20.58 +/- 2.76 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.52 +/- 0.57 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 21.77 +/- 2.26 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.27 +/- 2.20 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.07 A, kept. Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.25, residual support = 156.7: * O T QE LYS+ 33 - QD LYS+ 33 2.10 +/- 0.04 99.926% * 96.5704% (1.00 10.00 4.25 156.66) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.85 +/- 0.83 0.048% * 0.0329% (0.34 1.00 0.02 0.58) = 0.000% HB2 ASN 28 - QD LYS+ 33 10.56 +/- 1.16 0.008% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 16.11 +/- 1.62 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 10.59 +/- 2.57 0.017% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.80 +/- 1.02 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 18.17 +/- 1.24 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.39 +/- 1.17 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 22.57 +/- 0.58 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.22 +/- 2.63 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.92 +/- 1.32 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.63 +/- 1.11 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 26.18 +/- 2.37 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 28.34 +/- 1.01 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.26 +/- 1.46 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.53 +/- 0.81 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.99, support = 5.64, residual support = 155.1: * T HA LYS+ 33 - QE LYS+ 33 3.67 +/- 0.78 60.418% * 76.3050% (1.00 10.00 5.69 156.66) = 99.029% kept T HA GLN 32 - QE LYS+ 33 6.90 +/- 1.30 1.917% * 21.2156% (0.28 10.00 3.59 13.25) = 0.874% T HA GLU- 29 - QE LYS+ 33 7.46 +/- 2.08 5.353% * 0.7364% (0.97 10.00 0.02 0.02) = 0.085% HB2 SER 37 - QE LYS+ 33 5.23 +/- 1.61 27.464% * 0.0170% (0.22 1.00 0.02 0.02) = 0.010% HA VAL 70 - QE LYS+ 33 9.48 +/- 2.15 0.562% * 0.0662% (0.87 1.00 0.02 0.02) = 0.001% HA SER 48 - HB2 ASP- 76 6.53 +/- 0.68 3.353% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 65 8.76 +/- 1.32 0.422% * 0.0371% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 33 11.18 +/- 1.56 0.205% * 0.0722% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 13.01 +/- 0.51 0.038% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 13.72 +/- 1.23 0.037% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 20.35 +/- 1.09 0.002% * 0.3923% (0.51 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.56 +/- 0.49 0.078% * 0.0102% (0.13 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 17.17 +/- 1.12 0.007% * 0.1098% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 22.07 +/- 1.20 0.001% * 0.3786% (0.50 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 14.15 +/- 0.53 0.022% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.93 +/- 1.11 0.002% * 0.1138% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.34 +/- 0.92 0.001% * 0.1091% (0.14 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 23.06 +/- 3.36 0.002% * 0.0684% (0.90 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 17.90 +/- 1.49 0.006% * 0.0206% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 11.89 +/- 0.40 0.067% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 23.88 +/- 1.62 0.001% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.19 +/- 1.76 0.002% * 0.0401% (0.53 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 21.04 +/- 1.09 0.002% * 0.0316% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 15.04 +/- 0.95 0.018% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.41 +/- 1.14 0.007% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.79 +/- 1.17 0.004% * 0.0087% (0.11 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 21.03 +/- 0.36 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 26.83 +/- 1.26 0.001% * 0.0352% (0.46 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 23.19 +/- 0.56 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.50 +/- 1.31 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 29.54 +/- 2.21 0.000% * 0.0236% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 28.64 +/- 1.38 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.36 +/- 1.54 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.08 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 156.7: * T QB LYS+ 33 - QE LYS+ 33 2.63 +/- 0.71 98.578% * 97.9499% (1.00 10.00 5.66 156.66) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 6.70 +/- 1.40 0.672% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 9.74 +/- 1.52 0.234% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.38 +/- 1.19 0.074% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.61 +/- 0.82 0.231% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.23 +/- 2.65 0.031% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 16.70 +/- 1.23 0.004% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 13.62 +/- 1.31 0.012% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.07 +/- 1.44 0.033% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.79 +/- 1.03 0.002% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 13.86 +/- 1.12 0.011% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 16.84 +/- 0.79 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 12.44 +/- 0.93 0.020% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.38 +/- 0.74 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 18.68 +/- 1.18 0.002% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.25 +/- 0.63 0.003% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.43 +/- 0.89 0.002% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 14.73 +/- 1.00 0.007% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 11.30 +/- 0.87 0.038% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 14.82 +/- 0.52 0.007% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.09 +/- 0.34 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 21.80 +/- 1.99 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.85 +/- 2.21 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 17.12 +/- 1.10 0.003% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 14.54 +/- 0.66 0.009% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 17.86 +/- 1.35 0.002% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 14.22 +/- 1.06 0.008% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 21.10 +/- 2.06 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 22.78 +/- 1.33 0.001% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.43 +/- 0.73 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 25.61 +/- 1.82 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 24.02 +/- 1.64 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 20.33 +/- 2.43 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 28.12 +/- 1.68 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 22.18 +/- 0.38 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 22.24 +/- 0.68 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.86 +/- 1.18 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 23.63 +/- 1.44 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 26.18 +/- 1.18 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.85 +/- 0.60 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.30 +/- 2.33 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 26.21 +/- 1.21 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.793, support = 4.85, residual support = 159.5: * O T HG3 LYS+ 33 - QE LYS+ 33 2.76 +/- 0.61 40.910% * 63.8684% (1.00 10.00 5.26 156.66) = 57.804% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.51 +/- 0.50 58.611% * 32.5421% (0.51 10.00 4.28 163.32) = 42.196% kept QB ALA 12 - QE LYS+ 33 9.70 +/- 2.60 0.155% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 33 10.64 +/- 1.26 0.023% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 11.37 +/- 1.31 0.010% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 17.14 +/- 2.30 0.001% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.96 +/- 1.23 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.30 +/- 0.44 0.123% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.32 +/- 0.76 0.010% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 19.60 +/- 0.85 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.48 +/- 0.73 0.005% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 18.31 +/- 1.15 0.000% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.87 +/- 0.58 0.013% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 8.49 +/- 0.57 0.049% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 8.17 +/- 0.43 0.057% * 0.0015% (0.02 1.00 0.02 0.93) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 20.37 +/- 0.74 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 13.94 +/- 1.49 0.004% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 14.63 +/- 1.15 0.002% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 12.53 +/- 1.34 0.005% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 14.85 +/- 1.40 0.002% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.19 +/- 1.20 0.005% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 24.31 +/- 1.32 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 16.78 +/- 1.15 0.001% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 19.88 +/- 1.03 0.000% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 20.36 +/- 1.70 0.000% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 20.60 +/- 0.38 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.21 +/- 0.72 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 15.63 +/- 1.14 0.002% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.60 +/- 0.88 0.004% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 17.60 +/- 1.96 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 16.30 +/- 0.65 0.001% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.74 +/- 1.41 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 21.07 +/- 1.69 0.000% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 21.16 +/- 2.36 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 20.80 +/- 2.98 0.000% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.85 +/- 1.16 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.84 +/- 0.56 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.56 +/- 1.58 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 19.03 +/- 1.01 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 21.74 +/- 3.09 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 20.90 +/- 1.29 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 21.70 +/- 0.78 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 23.23 +/- 1.18 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 19.48 +/- 1.41 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 24.96 +/- 1.61 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 4.25, residual support = 156.7: * O T QD LYS+ 33 - QE LYS+ 33 2.10 +/- 0.04 99.918% * 97.4730% (1.00 10.00 4.25 156.66) = 100.000% kept QB ALA 57 - QE LYS+ 65 7.99 +/- 0.96 0.043% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 16.11 +/- 1.62 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 10.90 +/- 1.65 0.007% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.96 +/- 0.87 0.022% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 13.50 +/- 1.44 0.002% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.96 +/- 1.45 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.52 +/- 0.70 0.004% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.80 +/- 1.02 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 18.17 +/- 1.24 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.10 +/- 1.35 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.39 +/- 1.17 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 14.22 +/- 1.54 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 22.02 +/- 2.30 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 22.57 +/- 0.58 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 15.53 +/- 0.75 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.49 +/- 1.63 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 28.51 +/- 1.06 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.6: * O T QB ALA 34 - HA ALA 34 2.13 +/- 0.01 93.514% * 99.3382% (0.80 10.00 1.93 25.59) = 99.997% kept QG2 THR 39 - HA ALA 34 4.59 +/- 1.37 4.317% * 0.0319% (0.25 1.00 0.02 7.57) = 0.001% HG3 LYS+ 38 - HA ALA 34 6.00 +/- 1.45 2.165% * 0.0603% (0.47 1.00 0.02 0.02) = 0.001% T QB ALA 34 - HA ALA 124 17.46 +/- 1.43 0.000% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.02 +/- 0.88 0.001% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 17.66 +/- 0.77 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 14.13 +/- 1.51 0.002% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 17.44 +/- 1.01 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.22 +/- 0.49 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.54 +/- 0.63 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 21.90 +/- 1.77 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 28.65 +/- 1.43 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 22.82 +/- 1.10 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 25.67 +/- 1.07 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.6: * O T HA ALA 34 - QB ALA 34 2.13 +/- 0.01 99.408% * 98.7827% (0.80 10.00 1.93 25.59) = 100.000% kept HA1 GLY 101 - QB ALA 34 6.37 +/- 1.57 0.375% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB ALA 34 6.74 +/- 0.35 0.103% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.69 +/- 0.06 0.103% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 17.46 +/- 1.43 0.000% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 10.06 +/- 0.52 0.010% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 15.87 +/- 0.48 0.001% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.63 +/- 0.54 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 20.21 +/- 0.72 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 20.42 +/- 1.61 0.000% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.03, residual support = 54.2: * O T HB2 ASN 35 - HA ASN 35 2.77 +/- 0.05 99.033% * 98.4270% (1.00 10.00 4.03 54.22) = 99.999% kept T HB2 ASN 35 - HA LEU 40 8.93 +/- 1.10 0.139% * 0.3690% (0.37 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 35 8.24 +/- 0.61 0.163% * 0.0336% (0.34 1.00 0.02 0.58) = 0.000% T HB2 ASN 28 - HA ASN 35 12.69 +/- 0.76 0.012% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 8.21 +/- 1.62 0.550% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 15.08 +/- 1.53 0.005% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.49 +/- 1.41 0.050% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.69 +/- 0.47 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 11.46 +/- 1.06 0.023% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.56 +/- 1.26 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.81 +/- 0.58 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 15.03 +/- 1.21 0.005% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.62 +/- 0.65 0.007% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.33 +/- 1.14 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 17.14 +/- 0.94 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 15.09 +/- 0.89 0.004% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 20.39 +/- 1.34 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 28.52 +/- 3.40 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 27.54 +/- 2.97 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 21.76 +/- 1.22 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 31.34 +/- 1.47 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 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 = 4.88, residual support = 83.6: * O T QB GLU- 36 - HA GLU- 36 2.45 +/- 0.18 99.976% * 98.9106% (1.00 10.00 4.88 83.63) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.52 +/- 0.49 0.006% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 11.11 +/- 0.90 0.014% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 14.00 +/- 0.51 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 25.39 +/- 2.18 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 35.76 +/- 1.20 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 2.58 +/- 0.79 99.996% * 99.8378% (1.00 10.00 3.31 83.63) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.44 +/- 0.83 0.003% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.12 +/- 0.86 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 32.36 +/- 3.48 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 3.34 +/- 0.32 99.980% * 99.2256% (1.00 10.00 3.31 83.63) = 100.000% kept T QB MET 11 - HA GLU- 36 17.68 +/- 3.26 0.015% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 19.34 +/- 0.94 0.003% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.70 +/- 1.41 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.11 +/- 0.98 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 31.80 +/- 1.00 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.51 +/- 0.98 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.6: * O T HA GLU- 36 - HG2 GLU- 36 2.58 +/- 0.79 99.998% * 99.7630% (1.00 10.00 3.31 83.63) = 100.000% kept HA ALA 124 - HG2 GLU- 36 27.08 +/- 2.38 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 23.30 +/- 1.62 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 30.45 +/- 2.71 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 32.15 +/- 1.79 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 83.6: * O T QB GLU- 36 - HG2 GLU- 36 2.50 +/- 0.09 99.974% * 98.9106% (1.00 10.00 4.29 83.63) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.40 +/- 1.10 0.014% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 13.01 +/- 0.72 0.005% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.77 +/- 0.95 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 24.93 +/- 2.72 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 35.66 +/- 1.87 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 99.999% * 99.2256% (1.00 10.00 3.00 83.63) = 100.000% kept T QB MET 11 - HG2 GLU- 36 16.94 +/- 3.55 0.000% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 18.49 +/- 1.28 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 25.18 +/- 2.07 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.89 +/- 1.18 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.03 +/- 1.51 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 33.66 +/- 1.40 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.6: * O T HA GLU- 36 - HG3 GLU- 36 3.34 +/- 0.32 99.978% * 99.6097% (1.00 10.00 3.31 83.63) = 100.000% kept T HA GLU- 36 - QB MET 11 17.68 +/- 3.26 0.015% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 27.80 +/- 2.27 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.68 +/- 1.28 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 30.43 +/- 2.31 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 19.75 +/- 2.19 0.004% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 32.37 +/- 1.22 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 27.91 +/- 2.99 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 33.09 +/- 3.85 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 29.35 +/- 2.09 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 83.6: * O QB GLU- 36 - HG3 GLU- 36 2.25 +/- 0.11 99.966% * 97.4514% (1.00 1.00 4.29 83.63) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 10.94 +/- 0.91 0.008% * 0.3938% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 12.59 +/- 0.99 0.003% * 0.2210% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 14.46 +/- 3.15 0.009% * 0.0566% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 17.84 +/- 4.62 0.007% * 0.0491% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 13.61 +/- 1.06 0.003% * 0.0795% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 19.79 +/- 5.14 0.003% * 0.0275% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 27.51 +/- 4.04 0.000% * 0.5607% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.87 +/- 2.17 0.000% * 0.4500% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 36.54 +/- 3.28 0.000% * 0.3886% (0.09 10.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 35.79 +/- 1.45 0.000% * 0.3119% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 22.32 +/- 2.38 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 83.6: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.999% * 99.6937% (1.00 10.00 3.00 83.63) = 100.000% kept T HG2 GLU- 36 - QB MET 11 16.94 +/- 3.55 0.000% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 18.75 +/- 0.76 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 27.03 +/- 1.13 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 26.12 +/- 2.67 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 24.21 +/- 1.47 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 32.54 +/- 3.16 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 37.72 +/- 4.09 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 25.6: * O T HB2 SER 37 - HA SER 37 2.57 +/- 0.14 98.767% * 98.0025% (1.00 10.00 2.41 25.55) = 100.000% kept HA LYS+ 33 - HA SER 37 5.68 +/- 0.45 1.102% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 11.86 +/- 2.45 0.031% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.01 +/- 1.32 0.047% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 10.27 +/- 0.57 0.026% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 14.08 +/- 1.56 0.005% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 13.52 +/- 2.94 0.013% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.66 +/- 1.05 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 14.02 +/- 1.02 0.005% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.16 +/- 0.53 0.002% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 18.90 +/- 0.56 0.001% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 18.88 +/- 0.33 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.47 +/- 0.80 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 27.23 +/- 0.74 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 28.16 +/- 1.31 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.66 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 = 0.544, support = 2.12, residual support = 14.9: O T QB SER 13 - HA SER 13 2.41 +/- 0.14 78.328% * 27.7905% (0.35 10.00 1.93 7.66) = 59.545% kept * O T HB3 SER 37 - HA SER 37 3.02 +/- 0.07 21.286% * 69.4776% (0.84 10.00 2.41 25.55) = 40.454% kept HB THR 39 - HA SER 37 6.32 +/- 0.91 0.353% * 0.0571% (0.69 1.00 0.02 2.37) = 0.001% T QB SER 13 - HA SER 37 12.77 +/- 2.96 0.013% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 12.34 +/- 2.33 0.009% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 12.65 +/- 0.73 0.004% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.82 +/- 0.48 0.002% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.01 +/- 2.30 0.004% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.83 +/- 1.85 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.67 +/- 1.10 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.31 +/- 0.57 0.001% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 22.06 +/- 1.08 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.97 +/- 0.58 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.93 +/- 0.99 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 30.62 +/- 3.77 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 35.02 +/- 1.42 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 36.21 +/- 1.89 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 32.90 +/- 2.87 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 25.6: * O T HA SER 37 - HB2 SER 37 2.57 +/- 0.14 99.757% * 98.1694% (1.00 10.00 2.41 25.55) = 100.000% kept T HA SER 13 - HB2 SER 37 11.86 +/- 2.45 0.032% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 9.73 +/- 1.78 0.144% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 9.38 +/- 1.03 0.058% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 14.71 +/- 1.39 0.004% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.76 +/- 0.59 0.005% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.66 +/- 1.05 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 24.19 +/- 1.00 0.000% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.6: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.491% * 98.8953% (0.84 10.00 2.00 25.55) = 100.000% kept HB THR 39 - HB2 SER 37 5.29 +/- 1.88 0.504% * 0.0813% (0.69 1.00 0.02 2.37) = 0.000% T QB SER 13 - HB2 SER 37 11.33 +/- 2.71 0.005% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.74 +/- 0.65 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 29.45 +/- 3.58 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 33.58 +/- 1.46 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.548, support = 2.12, residual support = 14.7: O T HA SER 13 - QB SER 13 2.41 +/- 0.14 78.370% * 28.7794% (0.36 10.00 1.93 7.66) = 60.642% kept * O T HA SER 37 - HB3 SER 37 3.02 +/- 0.07 21.298% * 68.7300% (0.84 10.00 2.41 25.55) = 39.358% kept T HA SER 37 - QB SER 13 12.77 +/- 2.96 0.013% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QB SER 13 6.99 +/- 0.65 0.177% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 12.34 +/- 2.33 0.009% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 9.56 +/- 1.68 0.045% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.25 +/- 0.84 0.059% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.23 +/- 1.23 0.020% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.57 +/- 0.66 0.004% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.27 +/- 1.26 0.002% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.83 +/- 1.85 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.67 +/- 1.10 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 16.49 +/- 1.92 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 17.92 +/- 1.33 0.001% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 20.44 +/- 1.71 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 23.38 +/- 0.95 0.000% * 0.0362% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.6: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.618% * 98.1382% (0.84 10.00 2.00 25.55) = 100.000% kept HA LYS+ 33 - HB3 SER 37 4.79 +/- 0.58 0.354% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 37 7.85 +/- 0.61 0.014% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 11.33 +/- 2.71 0.005% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.12 +/- 0.79 0.006% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 12.96 +/- 1.42 0.001% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 11.73 +/- 1.38 0.002% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 13.00 +/- 2.73 0.001% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 24.85 +/- 0.72 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 25.20 +/- 1.13 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 214.5: * O T HB2 LYS+ 38 - HA LYS+ 38 2.88 +/- 0.26 96.116% * 99.6880% (1.00 10.00 6.31 214.51) = 99.998% kept T HB2 LYS+ 38 - HA GLU- 100 5.74 +/- 1.52 3.795% * 0.0602% (0.06 10.00 0.02 0.02) = 0.002% HB VAL 70 - HA LYS+ 38 11.29 +/- 1.26 0.036% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.17 +/- 0.78 0.003% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.75 +/- 0.36 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 15.27 +/- 1.98 0.008% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 11.59 +/- 0.88 0.028% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.34 +/- 0.49 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 17.42 +/- 0.97 0.002% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.41 +/- 0.92 0.003% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.20 +/- 1.13 0.003% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 33.85 +/- 0.79 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.97 +/- 0.92 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 32.61 +/- 0.64 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.04 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 214.5: * O T HB3 LYS+ 38 - HA LYS+ 38 2.62 +/- 0.24 91.510% * 98.2125% (1.00 10.00 5.62 214.51) = 99.994% kept T HB3 LYS+ 38 - HA GLU- 100 5.01 +/- 1.91 8.222% * 0.0593% (0.06 10.00 0.02 0.02) = 0.005% QB LYS+ 33 - HA LYS+ 38 7.94 +/- 0.42 0.152% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 14.69 +/- 2.20 0.010% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.95 +/- 0.46 0.013% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.09 +/- 0.86 0.002% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 14.35 +/- 1.68 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 10.16 +/- 0.82 0.034% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 26.32 +/- 1.26 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 16.25 +/- 0.60 0.002% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 12.97 +/- 0.81 0.008% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.59 +/- 0.34 0.026% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.42 +/- 0.37 0.006% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.18 +/- 0.26 0.007% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 30.68 +/- 1.31 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 25.47 +/- 0.68 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.15 +/- 0.88 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 25.79 +/- 0.66 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 27.68 +/- 1.81 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 16.08 +/- 1.18 0.002% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 33.52 +/- 0.75 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 24.02 +/- 0.82 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 25.41 +/- 0.85 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 27.16 +/- 1.99 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 32.20 +/- 0.50 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.11 +/- 1.08 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 214.5: * O T HG2 LYS+ 38 - HA LYS+ 38 2.85 +/- 0.34 90.679% * 98.4430% (1.00 10.00 6.63 214.51) = 99.990% kept T HG2 LYS+ 99 - HA LYS+ 38 7.63 +/- 0.99 0.475% * 0.9649% (0.98 10.00 0.02 0.02) = 0.005% T HG2 LYS+ 99 - HA GLU- 100 4.60 +/- 0.29 6.190% * 0.0583% (0.06 10.00 0.02 40.37) = 0.004% T HG2 LYS+ 38 - HA GLU- 100 6.86 +/- 1.93 1.418% * 0.0595% (0.06 10.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA LYS+ 38 10.85 +/- 1.04 0.045% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.67 +/- 2.01 0.104% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 7.67 +/- 1.56 1.037% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 10.99 +/- 1.02 0.036% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.42 +/- 1.11 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 17.79 +/- 1.35 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.82 +/- 0.75 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.90 +/- 0.34 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 25.17 +/- 3.22 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.57 +/- 1.01 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 16.73 +/- 0.88 0.003% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 30.57 +/- 1.31 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 16.14 +/- 1.11 0.004% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.23 +/- 0.78 0.002% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.99 +/- 0.43 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 24.90 +/- 0.94 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 24.42 +/- 3.42 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 29.17 +/- 1.26 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.11 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 214.5: * O T HG3 LYS+ 38 - HA LYS+ 38 2.83 +/- 0.58 77.124% * 98.9998% (1.00 10.00 6.48 214.51) = 99.989% kept QB ALA 34 - HA LYS+ 38 4.84 +/- 0.55 4.595% * 0.0793% (0.80 1.00 0.02 0.02) = 0.005% QG2 THR 39 - HA LYS+ 38 5.71 +/- 0.38 1.952% * 0.0888% (0.90 1.00 0.02 29.18) = 0.002% T HG3 LYS+ 99 - HA LYS+ 38 8.12 +/- 1.21 0.262% * 0.3716% (0.38 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA GLU- 100 6.26 +/- 2.27 1.372% * 0.0598% (0.06 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 99 - HA GLU- 100 5.29 +/- 0.46 2.488% * 0.0225% (0.02 10.00 0.02 40.37) = 0.001% QG2 THR 39 - HA GLU- 100 5.82 +/- 1.28 8.264% * 0.0054% (0.05 1.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 38 7.87 +/- 1.51 0.881% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA GLU- 100 5.51 +/- 1.01 2.958% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 13.77 +/- 1.81 0.018% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 9.58 +/- 1.18 0.076% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 19.95 +/- 0.75 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.32 +/- 0.71 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 21.03 +/- 0.96 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 25.20 +/- 0.48 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 15.52 +/- 0.86 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 18.94 +/- 0.86 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 19.86 +/- 0.99 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 24.28 +/- 0.63 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 21.13 +/- 0.87 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.12 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 214.5: * T QD LYS+ 38 - HA LYS+ 38 3.69 +/- 0.26 86.161% * 97.0123% (1.00 10.00 5.75 214.51) = 99.991% kept T QD LYS+ 38 - HA GLU- 100 6.05 +/- 1.86 12.478% * 0.0586% (0.06 10.00 0.02 0.02) = 0.009% QD LYS+ 102 - HA LYS+ 38 11.64 +/- 2.21 0.165% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 8.02 +/- 0.84 1.143% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 19.50 +/- 2.01 0.005% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 19.61 +/- 1.21 0.004% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 27.13 +/- 3.17 0.001% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.21 +/- 0.63 0.007% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 20.36 +/- 1.33 0.004% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 20.32 +/- 0.87 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.28 +/- 0.95 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 15.64 +/- 0.49 0.016% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.77 +/- 0.79 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 25.86 +/- 3.41 0.001% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.29 +/- 0.56 0.001% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 18.77 +/- 1.06 0.006% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.21 +/- 1.04 0.001% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 26.63 +/- 0.91 0.001% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.79 +/- 0.48 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.36 +/- 0.81 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.16 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 214.5: * O T HA LYS+ 38 - HB2 LYS+ 38 2.88 +/- 0.26 96.201% * 99.6785% (1.00 10.00 6.31 214.51) = 99.991% kept T HA GLU- 100 - HB2 LYS+ 38 5.74 +/- 1.52 3.797% * 0.2219% (0.22 10.00 0.02 0.02) = 0.009% HA VAL 24 - HB2 LYS+ 38 20.03 +/- 1.64 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 26.91 +/- 2.38 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 30.63 +/- 3.88 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 214.5: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.990% * 98.9214% (1.00 10.00 5.44 214.51) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 8.90 +/- 0.82 0.008% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 13.34 +/- 1.80 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 13.97 +/- 2.11 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 17.06 +/- 0.87 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 15.53 +/- 0.52 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 16.73 +/- 1.09 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 26.19 +/- 2.02 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 34.84 +/- 2.02 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 26.55 +/- 2.45 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 28.43 +/- 1.85 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 29.07 +/- 2.31 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 31.35 +/- 2.62 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 214.5: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.62 +/- 0.23 99.735% * 98.5858% (1.00 10.00 6.08 214.51) = 99.998% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.65 +/- 0.75 0.225% * 0.9663% (0.98 10.00 0.02 0.02) = 0.002% HB2 LEU 31 - HB2 LYS+ 38 12.70 +/- 0.96 0.011% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 11.94 +/- 1.69 0.023% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 17.66 +/- 2.29 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 19.72 +/- 2.34 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 17.25 +/- 1.45 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 21.96 +/- 1.57 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 26.74 +/- 3.71 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 28.37 +/- 1.51 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 31.83 +/- 1.73 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 214.5: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.87 +/- 0.29 91.503% * 99.1122% (1.00 10.00 5.98 214.51) = 99.993% kept QG2 THR 39 - HB2 LYS+ 38 5.74 +/- 0.55 2.212% * 0.0889% (0.90 1.00 0.02 29.18) = 0.002% QB ALA 34 - HB2 LYS+ 38 6.05 +/- 1.07 1.782% * 0.0794% (0.80 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HB2 LYS+ 38 8.05 +/- 1.05 0.375% * 0.3720% (0.38 10.00 0.02 0.02) = 0.002% HG LEU 71 - HB2 LYS+ 38 8.84 +/- 2.78 4.111% * 0.0306% (0.31 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB2 LYS+ 38 14.45 +/- 2.92 0.015% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 20.60 +/- 1.81 0.001% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 20.61 +/- 1.55 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.06 +/- 2.51 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 26.24 +/- 1.73 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 214.5: * O T HA LYS+ 38 - HB3 LYS+ 38 2.62 +/- 0.24 91.764% * 99.5407% (1.00 10.00 5.62 214.51) = 99.980% kept T HA GLU- 100 - HB3 LYS+ 38 5.01 +/- 1.91 8.235% * 0.2216% (0.22 10.00 0.02 0.02) = 0.020% HA VAL 24 - HB3 LYS+ 38 19.89 +/- 1.60 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 26.84 +/- 2.34 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 30.23 +/- 4.04 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 214.5: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.993% * 99.2933% (1.00 10.00 5.44 214.51) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 11.39 +/- 2.24 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 15.84 +/- 2.58 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 17.89 +/- 1.41 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.43 +/- 1.61 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.03 +/- 1.46 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 34.91 +/- 2.04 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 214.5: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.96 +/- 0.17 98.717% * 98.5858% (1.00 10.00 5.63 214.51) = 99.988% kept T HG2 LYS+ 99 - HB3 LYS+ 38 7.13 +/- 1.19 1.186% * 0.9663% (0.98 10.00 0.02 0.02) = 0.012% HB2 LEU 31 - HB3 LYS+ 38 12.55 +/- 0.95 0.021% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 11.39 +/- 2.00 0.067% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 17.64 +/- 2.27 0.004% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 17.10 +/- 1.47 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 19.62 +/- 2.31 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 21.76 +/- 1.49 0.001% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 26.50 +/- 3.81 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 27.89 +/- 1.43 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 31.50 +/- 1.82 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 214.5: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.62 +/- 0.22 92.951% * 98.2829% (1.00 10.00 5.44 214.51) = 99.995% kept T HG3 LYS+ 99 - HB3 LYS+ 38 7.54 +/- 1.41 0.445% * 0.3689% (0.38 10.00 0.02 0.02) = 0.002% QB ALA 34 - HB3 LYS+ 38 6.00 +/- 1.09 1.804% * 0.0787% (0.80 1.00 0.02 0.02) = 0.002% HG LEU 71 - HB3 LYS+ 38 9.00 +/- 2.96 3.970% * 0.0303% (0.31 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HB3 LYS+ 38 6.06 +/- 0.67 0.820% * 0.0881% (0.90 1.00 0.02 29.18) = 0.001% HG13 ILE 19 - HB3 LYS+ 38 14.77 +/- 3.06 0.010% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 20.44 +/- 1.76 0.000% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 20.64 +/- 1.56 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 22.06 +/- 2.53 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 26.04 +/- 1.66 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 214.5: * O T QD LYS+ 38 - HB3 LYS+ 38 2.36 +/- 0.24 99.987% * 98.0597% (1.00 10.00 4.63 214.51) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 11.63 +/- 1.86 0.010% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 19.64 +/- 2.65 0.001% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 20.51 +/- 2.72 0.001% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 17.89 +/- 1.20 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 19.75 +/- 1.65 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 29.49 +/- 1.40 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 28.39 +/- 3.67 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 27.98 +/- 2.01 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 28.06 +/- 1.90 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 214.5: * O T HA LYS+ 38 - HG2 LYS+ 38 2.85 +/- 0.34 91.771% * 99.3217% (1.00 10.00 6.63 214.51) = 99.991% kept T HA GLU- 100 - HG2 LYS+ 99 4.60 +/- 0.29 6.301% * 0.0603% (0.06 10.00 0.02 40.37) = 0.004% T HA GLU- 100 - HG2 LYS+ 38 6.86 +/- 1.93 1.442% * 0.2211% (0.22 10.00 0.02 0.02) = 0.003% T HA LYS+ 38 - HG2 LYS+ 99 7.63 +/- 0.99 0.484% * 0.2707% (0.27 10.00 0.02 0.02) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.84 +/- 1.20 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 20.15 +/- 1.22 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 28.32 +/- 2.54 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 30.71 +/- 3.85 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 23.50 +/- 0.84 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 28.61 +/- 3.58 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 6.08, residual support = 214.5: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.62 +/- 0.23 99.659% * 99.4277% (1.00 10.00 6.08 214.51) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.65 +/- 0.75 0.225% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 38 12.95 +/- 2.34 0.033% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 99 9.68 +/- 1.01 0.061% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 15.96 +/- 3.16 0.013% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.92 +/- 1.02 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.36 +/- 1.21 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.31 +/- 1.08 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 16.78 +/- 0.76 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 20.51 +/- 0.86 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 19.41 +/- 0.69 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 23.69 +/- 0.74 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 35.72 +/- 1.85 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 32.45 +/- 0.47 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 214.5: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.96 +/- 0.17 98.350% * 98.9095% (1.00 10.00 5.63 214.51) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 7.13 +/- 1.19 1.183% * 0.2696% (0.27 10.00 0.02 0.02) = 0.003% QB LYS+ 33 - HG2 LYS+ 38 8.37 +/- 0.71 0.254% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.21 +/- 1.48 0.019% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.28 +/- 0.26 0.058% * 0.0083% (0.08 1.00 0.02 0.11) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.40 +/- 0.35 0.056% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 15.64 +/- 2.83 0.015% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.42 +/- 0.30 0.019% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 12.63 +/- 0.64 0.018% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 15.09 +/- 0.62 0.006% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.11 +/- 0.48 0.002% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 16.47 +/- 1.01 0.004% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.73 +/- 1.00 0.012% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 18.48 +/- 0.76 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 27.52 +/- 1.88 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 22.12 +/- 0.85 0.001% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.11 +/- 2.74 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 29.17 +/- 1.54 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 23.20 +/- 0.81 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 29.07 +/- 2.31 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.02 +/- 0.58 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 28.15 +/- 1.46 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 32.49 +/- 2.76 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 35.41 +/- 1.77 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 28.49 +/- 1.05 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 31.97 +/- 0.51 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 6.49, residual support = 211.1: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.429% * 89.3422% (1.00 10.00 6.47 214.51) = 90.720% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.429% * 9.1383% (0.10 10.00 6.62 178.14) = 9.279% kept QG2 THR 39 - HG2 LYS+ 99 5.61 +/- 1.62 1.004% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 9.25 +/- 2.72 0.083% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 38 6.39 +/- 0.68 0.028% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 9.21 +/- 1.16 0.004% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.22 +/- 0.35 0.011% * 0.0801% (0.90 1.00 0.02 29.18) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 10.07 +/- 1.11 0.002% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 7.52 +/- 0.50 0.009% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 14.79 +/- 3.33 0.001% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 10.95 +/- 0.88 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 22.66 +/- 2.53 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 21.02 +/- 0.66 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 21.62 +/- 1.71 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 16.16 +/- 1.00 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 17.61 +/- 0.74 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.23 +/- 1.30 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 26.78 +/- 1.54 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 23.94 +/- 0.63 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 21.55 +/- 0.97 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 214.5: * O T QD LYS+ 38 - HG2 LYS+ 38 2.50 +/- 0.12 99.735% * 96.4250% (1.00 10.00 5.75 214.51) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 7.93 +/- 0.90 0.149% * 0.2628% (0.27 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 8.41 +/- 1.03 0.092% * 0.2104% (0.22 10.00 0.02 1.35) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 13.12 +/- 2.23 0.007% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 20.61 +/- 3.18 0.001% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 11.88 +/- 0.59 0.010% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 21.26 +/- 2.80 0.001% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.41 +/- 0.91 0.001% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 14.55 +/- 1.10 0.003% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.36 +/- 0.71 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 20.29 +/- 1.09 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 22.10 +/- 1.77 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 24.18 +/- 0.92 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.46 +/- 1.21 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 28.89 +/- 3.43 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.35 +/- 1.88 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 26.82 +/- 3.17 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.45 +/- 0.52 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.27 +/- 1.58 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.75 +/- 0.83 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 6.48, residual support = 214.5: * O T HA LYS+ 38 - HG3 LYS+ 38 2.83 +/- 0.58 93.864% * 99.5416% (1.00 10.00 6.48 214.51) = 99.995% kept T HA GLU- 100 - HG3 LYS+ 38 6.26 +/- 2.27 1.522% * 0.2216% (0.22 10.00 0.02 0.02) = 0.004% T HA GLU- 100 - HG3 LYS+ 99 5.29 +/- 0.46 4.259% * 0.0231% (0.02 10.00 0.02 40.37) = 0.001% T HA LYS+ 38 - HG3 LYS+ 99 8.12 +/- 1.21 0.350% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 38 19.35 +/- 1.58 0.002% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.48 +/- 1.56 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 27.87 +/- 2.94 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 29.97 +/- 4.28 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.35 +/- 0.56 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 28.81 +/- 3.66 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.03 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 214.5: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.87 +/- 0.29 99.427% * 99.6340% (1.00 10.00 5.98 214.51) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 8.05 +/- 1.05 0.393% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 12.77 +/- 2.64 0.055% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 16.10 +/- 3.46 0.013% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 16.75 +/- 1.30 0.003% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 15.31 +/- 1.68 0.006% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 9.76 +/- 1.06 0.097% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 20.99 +/- 1.61 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 16.95 +/- 1.25 0.003% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 20.95 +/- 1.25 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 19.85 +/- 1.38 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 35.06 +/- 2.43 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 24.09 +/- 1.25 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 32.52 +/- 0.75 0.000% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 5.44, residual support = 214.5: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.62 +/- 0.22 99.277% * 98.2474% (1.00 10.00 5.44 214.51) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 7.54 +/- 1.41 0.469% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 38 8.54 +/- 1.03 0.131% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 12.94 +/- 2.07 0.017% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 15.86 +/- 2.82 0.007% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 9.97 +/- 0.38 0.036% * 0.0032% (0.03 1.00 0.02 0.11) = 0.000% T HB ILE 56 - HG3 LYS+ 38 26.93 +/- 2.42 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 17.40 +/- 0.98 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.44 +/- 0.35 0.029% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 15.62 +/- 1.41 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.36 +/- 0.29 0.010% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 17.78 +/- 1.15 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 13.05 +/- 1.04 0.008% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 21.96 +/- 0.74 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 15.47 +/- 1.30 0.003% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.74 +/- 1.50 0.007% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 27.74 +/- 3.05 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 28.45 +/- 2.16 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 28.53 +/- 2.78 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 23.01 +/- 0.63 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 25.03 +/- 0.68 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 32.03 +/- 3.28 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 34.76 +/- 2.36 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 28.37 +/- 1.58 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 28.40 +/- 0.91 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 32.01 +/- 0.86 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.917, support = 6.49, residual support = 211.1: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.991% * 89.3736% (1.00 10.00 6.47 214.51) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.991% * 9.1415% (0.10 10.00 6.62 178.14) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 9.21 +/- 1.16 0.004% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 10.07 +/- 1.11 0.002% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 11.83 +/- 0.78 0.001% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.21 +/- 1.29 0.010% * 0.0014% (0.02 1.00 0.02 15.89) = 0.000% HG LEU 98 - HG3 LYS+ 38 12.24 +/- 1.91 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 18.93 +/- 2.72 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.07 +/- 1.34 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 14.55 +/- 1.33 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 20.21 +/- 2.83 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 22.54 +/- 0.89 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.21 +/- 0.62 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 18.90 +/- 1.56 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 21.97 +/- 1.79 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 26.20 +/- 4.12 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 29.01 +/- 1.66 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.48 +/- 0.93 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 31.51 +/- 2.00 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.92 +/- 0.58 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 25.72 +/- 3.26 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 29.46 +/- 1.10 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.46, residual support = 214.5: * O T QD LYS+ 38 - HG3 LYS+ 38 2.27 +/- 0.12 99.865% * 97.6899% (1.00 10.00 5.46 214.51) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 8.22 +/- 1.00 0.062% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.49 +/- 1.11 0.056% * 0.0816% (0.08 10.00 0.02 1.35) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 12.39 +/- 2.26 0.006% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 20.58 +/- 3.44 0.001% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 20.88 +/- 3.36 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 11.46 +/- 0.64 0.007% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.35 +/- 1.00 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 19.72 +/- 1.33 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 14.13 +/- 1.40 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 19.48 +/- 1.16 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 21.78 +/- 1.87 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 30.72 +/- 1.62 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 28.17 +/- 3.91 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 23.88 +/- 0.85 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 28.70 +/- 2.34 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 28.54 +/- 2.08 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 27.01 +/- 3.28 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.36 +/- 0.73 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.73 +/- 0.92 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 214.4: * T HA LYS+ 38 - QD LYS+ 38 3.69 +/- 0.26 86.903% * 98.6212% (1.00 10.00 5.75 214.51) = 99.968% kept T HA GLU- 100 - QD LYS+ 38 6.05 +/- 1.86 12.574% * 0.2196% (0.22 10.00 0.02 0.02) = 0.032% T HD2 PRO 58 - QD LYS+ 65 10.73 +/- 0.93 0.184% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 10.87 +/- 0.65 0.149% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 11.38 +/- 0.90 0.116% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 19.61 +/- 1.21 0.004% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 19.50 +/- 2.01 0.005% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 18.92 +/- 1.64 0.006% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 18.70 +/- 1.74 0.006% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 25.39 +/- 3.36 0.001% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.77 +/- 0.79 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 20.32 +/- 0.87 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 28.06 +/- 3.86 0.001% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.94 +/- 0.74 0.034% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 20.43 +/- 1.00 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.28 +/- 0.95 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 27.45 +/- 1.16 0.001% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 26.63 +/- 0.91 0.001% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 24.45 +/- 0.95 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 22.41 +/- 2.47 0.002% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 214.5: * O HB2 LYS+ 38 - QD LYS+ 38 2.52 +/- 0.30 98.608% * 98.4496% (1.00 5.07 214.51) = 99.999% kept HB VAL 70 - QD LYS+ 38 11.67 +/- 3.24 0.354% * 0.0768% (0.20 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 65 6.93 +/- 1.59 0.892% * 0.0177% (0.05 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 15.13 +/- 3.73 0.061% * 0.0968% (0.25 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 74 10.21 +/- 1.31 0.026% * 0.0212% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.11 +/- 0.71 0.033% * 0.0140% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 16.90 +/- 1.22 0.001% * 0.2818% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.63 +/- 1.51 0.003% * 0.1324% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 12.26 +/- 0.75 0.009% * 0.0168% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 16.03 +/- 1.03 0.002% * 0.0618% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 19.37 +/- 2.58 0.001% * 0.0709% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 20.50 +/- 2.74 0.001% * 0.0851% (0.22 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 15.65 +/- 0.89 0.002% * 0.0290% (0.07 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 17.61 +/- 1.29 0.001% * 0.0448% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.58 +/- 1.46 0.000% * 0.1324% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 15.81 +/- 0.57 0.002% * 0.0290% (0.07 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 22.21 +/- 1.52 0.000% * 0.0515% (0.13 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 18.78 +/- 1.29 0.001% * 0.0154% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.96 +/- 1.22 0.000% * 0.0242% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 32.41 +/- 2.44 0.000% * 0.2042% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 25.04 +/- 0.93 0.000% * 0.0373% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.75 +/- 0.90 0.000% * 0.0242% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.36 +/- 0.73 0.000% * 0.0058% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 29.94 +/- 1.48 0.000% * 0.0292% (0.08 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.93 +/- 0.84 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 31.27 +/- 1.09 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 30.13 +/- 1.10 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 31.44 +/- 0.88 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 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 = 214.5: * O T HB3 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.24 99.674% * 98.4611% (1.00 10.00 4.63 214.51) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.34 +/- 0.85 0.049% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.33 +/- 2.02 0.016% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.73 +/- 1.03 0.068% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 13.95 +/- 3.42 0.035% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.07 +/- 0.65 0.013% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.76 +/- 0.85 0.013% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.32 +/- 0.86 0.003% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.32 +/- 0.69 0.010% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.70 +/- 0.53 0.025% * 0.0072% (0.07 1.00 0.02 2.28) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 20.51 +/- 2.72 0.001% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.29 +/- 1.08 0.040% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 19.64 +/- 2.65 0.001% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 15.98 +/- 0.88 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 12.52 +/- 0.66 0.006% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 13.42 +/- 1.29 0.003% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 14.26 +/- 0.90 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 15.87 +/- 1.19 0.002% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 13.01 +/- 0.94 0.004% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.39 +/- 0.88 0.003% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.43 +/- 0.98 0.006% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 13.24 +/- 1.27 0.005% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 15.62 +/- 1.27 0.002% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 24.62 +/- 2.70 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.98 +/- 1.04 0.001% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 25.11 +/- 3.53 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 14.48 +/- 1.08 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.25 +/- 0.60 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 16.33 +/- 1.31 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 17.37 +/- 1.26 0.001% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 16.28 +/- 0.85 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 26.36 +/- 2.11 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.72 +/- 0.86 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.04 +/- 0.82 0.003% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 17.18 +/- 0.79 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 26.79 +/- 2.57 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.41 +/- 0.78 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 21.38 +/- 0.75 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 18.02 +/- 1.41 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 29.49 +/- 1.40 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.70 +/- 0.77 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 16.34 +/- 1.01 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 29.35 +/- 3.53 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 23.44 +/- 1.51 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 32.11 +/- 2.42 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 18.71 +/- 0.87 0.001% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 22.56 +/- 1.45 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 24.74 +/- 1.10 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.20 +/- 0.63 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 26.44 +/- 0.70 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.39 +/- 0.77 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 27.19 +/- 1.01 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.977, support = 5.76, residual support = 217.0: * O T HG2 LYS+ 38 - QD LYS+ 38 2.50 +/- 0.12 52.353% * 91.2181% (1.00 10.00 5.75 214.51) = 97.521% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.86 +/- 0.12 22.039% * 5.4974% (0.06 10.00 6.21 315.70) = 2.474% kept HB3 ASP- 44 - HD2 LYS+ 74 3.67 +/- 1.29 25.382% * 0.0068% (0.07 1.00 0.02 4.98) = 0.004% T HG2 LYS+ 99 - QD LYS+ 38 7.93 +/- 0.90 0.068% * 0.8941% (0.98 10.00 0.02 0.02) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.74 +/- 0.97 0.063% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.40 +/- 0.53 0.038% * 0.0075% (0.08 1.00 0.02 1.43) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.32 +/- 0.72 0.004% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.37 +/- 0.80 0.021% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 11.63 +/- 1.50 0.006% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 20.61 +/- 3.18 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 17.25 +/- 3.18 0.002% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.91 +/- 1.11 0.000% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.41 +/- 0.91 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 21.26 +/- 2.80 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.36 +/- 0.71 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 12.98 +/- 2.04 0.003% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 26.20 +/- 1.75 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.02 +/- 0.83 0.005% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.00 +/- 3.05 0.001% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.95 +/- 0.86 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.09 +/- 0.94 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 16.18 +/- 1.58 0.001% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 20.54 +/- 1.92 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.17 +/- 0.58 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.92 +/- 1.33 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.48 +/- 0.65 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.18 +/- 0.92 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 24.84 +/- 3.77 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 19.17 +/- 1.09 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 15.05 +/- 1.48 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.49 +/- 1.04 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.67 +/- 1.12 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 18.00 +/- 0.85 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.45 +/- 1.30 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 29.06 +/- 1.89 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 19.42 +/- 1.23 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 16.72 +/- 1.32 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 22.62 +/- 1.42 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.46 +/- 1.21 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.76 +/- 0.81 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 25.38 +/- 0.67 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.05 +/- 2.17 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.96 +/- 1.39 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.08 +/- 0.90 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.977, support = 5.44, residual support = 213.6: * O T HG3 LYS+ 38 - QD LYS+ 38 2.27 +/- 0.12 72.459% * 91.1914% (1.00 10.00 5.46 214.51) = 97.563% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.75 +/- 0.19 24.181% * 6.8213% (0.07 10.00 4.54 178.31) = 2.435% kept HG LEU 71 - QD LYS+ 38 9.55 +/- 3.28 2.775% * 0.0281% (0.31 1.00 0.02 0.02) = 0.001% QB ALA 34 - QD LYS+ 38 6.74 +/- 1.03 0.229% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 8.22 +/- 1.00 0.044% * 0.3423% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.04 +/- 0.78 0.117% * 0.0818% (0.90 1.00 0.02 29.18) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.05 +/- 0.73 0.098% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 14.50 +/- 3.91 0.022% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.04 +/- 0.81 0.021% * 0.0113% (0.12 1.00 0.02 6.23) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.10 +/- 0.83 0.002% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.10 +/- 0.80 0.006% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.21 +/- 0.83 0.006% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.65 +/- 0.39 0.013% * 0.0065% (0.07 1.00 0.02 2.28) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.07 +/- 3.33 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 20.58 +/- 3.44 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 20.88 +/- 3.36 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.10 +/- 0.81 0.003% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 12.55 +/- 1.16 0.003% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 11.41 +/- 0.55 0.005% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.81 +/- 1.27 0.004% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.57 +/- 1.20 0.002% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 19.46 +/- 2.38 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.54 +/- 0.82 0.003% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.35 +/- 1.00 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.29 +/- 0.97 0.001% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.48 +/- 1.16 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 13.69 +/- 0.53 0.002% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.29 +/- 1.72 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.85 +/- 1.38 0.001% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 17.54 +/- 0.95 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 24.34 +/- 2.13 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.90 +/- 0.71 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.59 +/- 0.96 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 23.88 +/- 0.85 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 30.72 +/- 1.62 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.16 +/- 0.71 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.73 +/- 0.61 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 24.05 +/- 0.98 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.33 +/- 0.69 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.13 +/- 0.75 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 38.7: * O T HB THR 39 - HA THR 39 3.01 +/- 0.09 94.760% * 98.6574% (1.00 10.00 3.00 38.72) = 99.995% kept HB3 SER 37 - HA THR 39 5.35 +/- 1.02 5.125% * 0.0952% (0.97 1.00 0.02 2.37) = 0.005% T HB THR 39 - HA ILE 103 12.44 +/- 0.38 0.020% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 14.43 +/- 2.52 0.020% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.57 +/- 0.67 0.031% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 11.60 +/- 0.34 0.030% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 15.13 +/- 0.70 0.006% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 18.06 +/- 0.64 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.94 +/- 0.72 0.004% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.44 +/- 0.61 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 30.25 +/- 0.51 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 22.67 +/- 1.62 0.001% * 0.0325% (0.33 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 23.21 +/- 4.24 0.001% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 23.99 +/- 1.25 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 28.99 +/- 3.25 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 31.76 +/- 0.91 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 38.7: * O T QG2 THR 39 - HA THR 39 2.47 +/- 0.32 96.383% * 97.0314% (0.87 10.00 3.00 38.72) = 99.997% kept QB ALA 34 - HA THR 39 4.99 +/- 0.29 2.056% * 0.0934% (0.84 1.00 0.02 7.57) = 0.002% HG3 LYS+ 38 - HA THR 39 6.64 +/- 0.19 0.335% * 0.1116% (1.00 1.00 0.02 29.18) = 0.000% HG3 LYS+ 99 - HA THR 39 6.29 +/- 1.04 0.709% * 0.0382% (0.34 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 10.09 +/- 0.84 0.041% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 7.30 +/- 0.77 0.287% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.84 +/- 0.43 0.063% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.06 +/- 0.28 0.099% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 12.50 +/- 0.84 0.007% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.60 +/- 0.89 0.001% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 19.23 +/- 0.75 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.82 +/- 1.19 0.004% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 24.33 +/- 0.54 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.19 +/- 0.68 0.003% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 18.77 +/- 1.17 0.001% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.33 +/- 0.75 0.001% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 12.71 +/- 0.79 0.007% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 17.08 +/- 0.60 0.001% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 19.74 +/- 0.56 0.000% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 18.08 +/- 0.58 0.001% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 38.7: * O T HA THR 39 - HB THR 39 3.01 +/- 0.09 99.968% * 98.7925% (1.00 10.00 3.00 38.72) = 100.000% kept T HA ILE 103 - HB THR 39 12.44 +/- 0.38 0.021% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.89 +/- 1.02 0.005% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 18.43 +/- 3.09 0.004% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 20.75 +/- 0.96 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 25.16 +/- 1.47 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 25.14 +/- 1.24 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.38 +/- 0.92 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 33.30 +/- 1.57 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 2.97, residual support = 35.9: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.01 89.331% * 50.3520% (0.87 10.00 3.00 38.72) = 90.945% kept T QB ALA 34 - HB THR 39 3.93 +/- 1.34 9.235% * 48.4853% (0.84 10.00 2.64 7.57) = 9.053% kept T HG3 LYS+ 99 - HB THR 39 8.06 +/- 1.81 0.184% * 0.1980% (0.34 10.00 0.02 0.02) = 0.001% HG LEU 71 - HB THR 39 5.27 +/- 1.27 1.165% * 0.0161% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.15 +/- 0.42 0.076% * 0.0579% (1.00 1.00 0.02 29.18) = 0.000% HG13 ILE 19 - HB THR 39 10.62 +/- 1.43 0.008% * 0.0305% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 18.16 +/- 1.60 0.000% * 0.2825% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 23.52 +/- 1.07 0.000% * 0.5035% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.81 +/- 0.96 0.000% * 0.0560% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 18.34 +/- 1.25 0.000% * 0.0179% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 38.7: * O T HA THR 39 - QG2 THR 39 2.47 +/- 0.32 81.484% * 96.3159% (0.87 10.00 3.00 38.72) = 99.993% kept HB THR 77 - QB ALA 91 3.69 +/- 0.69 16.467% * 0.0276% (0.25 1.00 0.02 0.02) = 0.006% HA1 GLY 51 - QB ALA 91 5.95 +/- 1.57 1.181% * 0.0446% (0.40 1.00 0.02 0.02) = 0.001% HA GLU- 79 - QG2 THR 23 6.15 +/- 1.08 0.710% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 10.09 +/- 0.84 0.032% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 11.51 +/- 0.90 0.009% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 8.95 +/- 0.94 0.045% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 10.57 +/- 0.88 0.018% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 10.24 +/- 0.95 0.021% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.57 +/- 0.35 0.015% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.80 +/- 0.91 0.005% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.60 +/- 0.89 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 18.77 +/- 1.17 0.001% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 12.79 +/- 0.81 0.005% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 19.23 +/- 0.75 0.000% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 15.58 +/- 3.00 0.002% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 16.46 +/- 1.08 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 15.02 +/- 1.07 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 24.33 +/- 0.54 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 16.59 +/- 0.82 0.001% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 18.53 +/- 0.44 0.001% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 21.20 +/- 1.24 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.82 +/- 0.98 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.69 +/- 0.90 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 22.26 +/- 3.72 0.000% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 27.87 +/- 1.13 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 30.61 +/- 2.82 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 38.7: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.01 93.210% * 97.9974% (0.87 10.00 3.00 38.72) = 99.997% kept HB3 SER 37 - QG2 THR 39 5.01 +/- 1.62 1.699% * 0.0946% (0.84 1.00 0.02 2.37) = 0.002% HD3 PRO 52 - QB ALA 91 4.56 +/- 1.56 4.734% * 0.0143% (0.13 1.00 0.02 0.02) = 0.001% HA ILE 89 - QB ALA 91 5.95 +/- 0.54 0.292% * 0.0447% (0.40 1.00 0.02 7.85) = 0.000% QB SER 13 - QG2 THR 39 10.87 +/- 2.49 0.018% * 0.0978% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 9.11 +/- 1.25 0.024% * 0.0244% (0.22 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 23 10.70 +/- 1.56 0.009% * 0.0459% (0.41 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 18.16 +/- 1.60 0.000% * 0.5499% (0.49 10.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.30 +/- 0.88 0.003% * 0.0387% (0.34 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 11.02 +/- 0.82 0.006% * 0.0137% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.34 +/- 0.49 0.001% * 0.0634% (0.56 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.65 +/- 0.98 0.001% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 23.52 +/- 1.07 0.000% * 0.4628% (0.41 10.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 17.65 +/- 1.89 0.000% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.74 +/- 1.17 0.000% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 15.98 +/- 0.38 0.001% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 23.68 +/- 2.28 0.000% * 0.0819% (0.72 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 17.80 +/- 0.50 0.000% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 21.51 +/- 0.94 0.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 25.69 +/- 0.81 0.000% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 23.87 +/- 1.53 0.000% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.79 +/- 0.87 0.000% * 0.0447% (0.40 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.27 +/- 0.63 0.000% * 0.0115% (0.10 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.96 +/- 0.86 0.000% * 0.0302% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.0, residual support = 97.3: * O T HB2 LEU 40 - HA LEU 40 2.79 +/- 0.22 95.627% * 97.9662% (1.00 10.00 5.00 97.29) = 99.997% kept HB3 GLU- 14 - HA GLU- 15 4.97 +/- 0.58 3.875% * 0.0386% (0.39 1.00 0.02 0.76) = 0.002% T HB2 LEU 40 - HA ASN 35 9.30 +/- 1.23 0.140% * 0.3673% (0.37 10.00 0.02 0.02) = 0.001% T HB2 LEU 40 - HA GLU- 15 11.41 +/- 1.18 0.030% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.01 +/- 0.91 0.106% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.73 +/- 0.92 0.072% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 9.19 +/- 0.36 0.085% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.24 +/- 0.46 0.025% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 14.99 +/- 1.33 0.005% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 13.44 +/- 1.09 0.010% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 15.87 +/- 1.98 0.004% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.80 +/- 1.02 0.006% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 14.77 +/- 0.76 0.005% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 17.84 +/- 1.22 0.002% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 16.01 +/- 2.25 0.005% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 18.57 +/- 1.44 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 23.18 +/- 2.38 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.78 +/- 0.95 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 22.22 +/- 3.57 0.001% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 25.80 +/- 0.39 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 30.88 +/- 0.82 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.917, support = 5.26, residual support = 97.3: * O T HB3 LEU 40 - HA LEU 40 2.65 +/- 0.33 70.763% * 70.6117% (1.00 10.00 5.27 97.29) = 86.704% kept O T HG LEU 40 - HA LEU 40 3.14 +/- 0.37 28.913% * 26.5014% (0.38 10.00 5.18 97.29) = 13.296% kept T HB3 LEU 40 - HA ASN 35 9.28 +/- 1.17 0.057% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 11.75 +/- 1.70 0.024% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.01 +/- 1.18 0.030% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 11.13 +/- 2.14 0.076% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 9.78 +/- 1.44 0.051% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.77 +/- 1.00 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.76 +/- 0.73 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 13.92 +/- 0.66 0.004% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 12.11 +/- 0.60 0.009% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 11.30 +/- 0.60 0.014% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 11.14 +/- 0.99 0.017% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 12.66 +/- 1.26 0.008% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.85 +/- 1.71 0.011% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.52 +/- 0.30 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.86 +/- 0.42 0.004% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.96 +/- 0.91 0.000% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.88 +/- 0.33 0.006% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 18.90 +/- 0.66 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.19 +/- 1.27 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 15.96 +/- 1.60 0.002% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.37 +/- 0.69 0.002% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 22.95 +/- 1.04 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 22.47 +/- 1.23 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 19.77 +/- 1.03 0.000% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.32 +/- 0.88 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 20.90 +/- 1.97 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.57 +/- 2.00 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.53 +/- 1.46 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 97.3: * O T HA LEU 40 - HB2 LEU 40 2.79 +/- 0.22 91.251% * 98.0349% (1.00 10.00 5.00 97.29) = 99.997% kept HA LYS+ 99 - HB2 LEU 40 4.32 +/- 0.47 7.910% * 0.0244% (0.25 1.00 0.02 16.22) = 0.002% T HA ASN 35 - HB2 LEU 40 9.30 +/- 1.23 0.135% * 0.3679% (0.38 10.00 0.02 0.02) = 0.001% T HA GLU- 15 - HB2 LEU 40 11.41 +/- 1.18 0.029% * 0.9274% (0.95 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.01 +/- 0.91 0.101% * 0.0904% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.73 +/- 0.92 0.069% * 0.0855% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 11.43 +/- 1.20 0.025% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.78 +/- 0.42 0.030% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 8.07 +/- 1.01 0.240% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 8.97 +/- 0.77 0.108% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 12.64 +/- 0.76 0.013% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 16.72 +/- 1.17 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 14.99 +/- 1.33 0.005% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 17.54 +/- 0.72 0.002% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.16 +/- 0.82 0.016% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 10.41 +/- 1.16 0.045% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 18.02 +/- 0.59 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 19.71 +/- 0.53 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.53 +/- 1.27 0.004% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 14.33 +/- 0.69 0.006% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.15 +/- 0.89 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.21 +/- 0.84 0.002% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.94, 1.94, 42.31 ppm): 2 diagonal assignments: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept HB2 LEU 67 - HB2 LEU 67 (0.01) kept Peak 397 (1.48, 1.94, 42.31 ppm): 20 chemical-shift based assignments, quality = 0.992, support = 4.25, residual support = 97.2: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 81.579% * 89.9157% (1.00 10.00 4.24 97.29) = 98.795% kept O HG LEU 40 - HB2 LEU 40 2.54 +/- 0.20 9.907% * 8.1377% (0.38 1.00 4.82 97.29) = 1.086% kept O HG LEU 67 - HB2 LEU 67 2.62 +/- 0.23 8.371% * 1.0520% (0.04 1.00 5.22 60.72) = 0.119% T HB3 LEU 40 - HB2 LEU 67 6.83 +/- 1.30 0.047% * 0.0829% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 7.36 +/- 1.62 0.043% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 7.04 +/- 1.17 0.033% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 15.89 +/- 0.67 0.000% * 0.3375% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 12.64 +/- 0.67 0.001% * 0.0830% (0.92 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.54 +/- 1.21 0.000% * 0.0765% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.08 +/- 1.00 0.011% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 12.01 +/- 1.76 0.001% * 0.0157% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.34 +/- 0.84 0.000% * 0.0311% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.00 +/- 0.59 0.001% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.04 +/- 0.63 0.000% * 0.0473% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.67 +/- 0.91 0.000% * 0.0830% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.46 +/- 0.67 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.20 +/- 0.82 0.000% * 0.0200% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 11.82 +/- 2.32 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.65 +/- 0.78 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.99 +/- 0.41 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 5.26, residual support = 97.1: * O T HA LEU 40 - HB3 LEU 40 2.65 +/- 0.33 81.330% * 96.7404% (1.00 10.00 5.27 97.29) = 99.767% kept HA LYS+ 99 - HB3 LEU 40 3.93 +/- 1.16 14.300% * 1.2777% (0.25 1.00 1.06 16.22) = 0.232% T HA ASN 35 - HB3 LEU 40 9.28 +/- 1.17 0.081% * 0.3631% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 11.75 +/- 1.70 0.031% * 0.9151% (0.95 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 115 4.63 +/- 0.66 4.099% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 11.55 +/- 1.17 0.020% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 9.05 +/- 0.82 0.069% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 11.14 +/- 0.45 0.020% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 12.88 +/- 1.40 0.015% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 17.20 +/- 1.80 0.002% * 0.0915% (0.95 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.76 +/- 0.73 0.002% * 0.1135% (0.12 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.54 +/- 0.65 0.001% * 0.0934% (0.97 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.54 +/- 0.59 0.016% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 17.87 +/- 0.74 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.96 +/- 0.91 0.000% * 0.1074% (0.11 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.63 +/- 0.96 0.007% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.53 +/- 0.78 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 22.95 +/- 1.04 0.000% * 0.0426% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 17.01 +/- 0.81 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 16.76 +/- 0.78 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 27.06 +/- 1.07 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.92 +/- 0.79 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.24, residual support = 97.3: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.933% * 99.4293% (1.00 10.00 4.24 97.29) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 6.83 +/- 1.30 0.061% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 11.83 +/- 0.57 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 15.89 +/- 0.67 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.57 +/- 1.28 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 15.31 +/- 2.03 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.21 +/- 0.48 0.002% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.34 +/- 0.84 0.001% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.00 +/- 0.77 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.61 +/- 1.11 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 24.68 +/- 0.80 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 22.64 +/- 2.00 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 24.65 +/- 1.78 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 32.89 +/- 1.89 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.7: * O T HB VAL 41 - HA VAL 41 2.67 +/- 0.37 99.564% * 99.0830% (0.69 10.00 4.00 71.67) = 100.000% kept HG12 ILE 103 - HA VAL 41 8.69 +/- 0.26 0.110% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA VAL 41 7.63 +/- 0.70 0.215% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 10.99 +/- 0.35 0.028% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.43 +/- 0.41 0.023% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 10.56 +/- 0.35 0.036% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 12.60 +/- 0.43 0.012% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 13.58 +/- 0.76 0.008% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 16.34 +/- 1.35 0.003% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.18 +/- 1.14 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.98 +/- 0.53 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 23.11 +/- 0.87 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 21.71 +/- 1.40 0.000% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 25.88 +/- 0.49 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.08 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.14, residual support = 71.7: * O T QG1 VAL 41 - HA VAL 41 2.80 +/- 0.22 91.548% * 98.7361% (1.00 10.00 4.14 71.67) = 99.993% kept QG1 VAL 43 - HA VAL 41 5.17 +/- 0.85 3.768% * 0.0934% (0.95 1.00 0.02 1.96) = 0.004% HG LEU 31 - HA VAL 41 6.18 +/- 1.43 1.765% * 0.0599% (0.61 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - HA VAL 41 5.50 +/- 0.72 2.323% * 0.0443% (0.45 1.00 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 9.39 +/- 0.59 0.074% * 0.7546% (0.76 10.00 0.02 0.02) = 0.001% T QD2 LEU 104 - HA VAL 41 8.76 +/- 0.46 0.113% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 7.86 +/- 1.12 0.394% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.79 +/- 0.51 0.007% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.16 +/- 0.53 0.006% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 71.7: * O T QG2 VAL 41 - HA VAL 41 2.42 +/- 0.34 97.617% * 99.7508% (1.00 10.00 3.91 71.67) = 99.998% kept QD2 LEU 98 - HA VAL 41 4.70 +/- 0.43 2.318% * 0.0944% (0.95 1.00 0.02 29.94) = 0.002% QD2 LEU 63 - HA VAL 41 8.98 +/- 0.90 0.063% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 16.21 +/- 3.21 0.002% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.7: * O T HA VAL 41 - HB VAL 41 2.67 +/- 0.37 99.981% * 99.8595% (0.69 10.00 4.00 71.67) = 100.000% kept HA HIS 122 - HB VAL 41 13.31 +/- 1.08 0.011% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.61 +/- 0.21 0.007% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 3.72, residual support = 71.7: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 97.546% * 98.7361% (0.69 10.00 3.72 71.67) = 99.998% kept QG1 VAL 43 - HB VAL 41 4.97 +/- 0.92 0.944% * 0.0934% (0.65 1.00 0.02 1.96) = 0.001% HG LEU 31 - HB VAL 41 5.27 +/- 1.27 1.256% * 0.0599% (0.42 1.00 0.02 0.02) = 0.001% T QD2 LEU 104 - HB VAL 41 8.01 +/- 0.94 0.044% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB VAL 41 6.65 +/- 0.90 0.170% * 0.0443% (0.31 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 11.02 +/- 0.66 0.005% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 9.26 +/- 1.64 0.032% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.49 +/- 0.55 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 14.75 +/- 0.88 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 3.69, residual support = 69.9: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.01 73.267% * 88.9645% (0.69 10.00 3.74 71.67) = 95.723% kept QD2 LEU 98 - HB VAL 41 3.01 +/- 0.96 26.726% * 10.8974% (0.65 1.00 2.59 29.94) = 4.277% kept QD2 LEU 63 - HB VAL 41 10.19 +/- 0.96 0.007% * 0.0540% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 15.68 +/- 3.57 0.001% * 0.0842% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 409 (4.88, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 71.7: * O T HA VAL 41 - QG2 VAL 41 2.42 +/- 0.34 99.966% * 99.8595% (1.00 10.00 3.91 71.67) = 100.000% kept HA PHE 45 - QG2 VAL 41 10.48 +/- 0.41 0.023% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.93 +/- 0.73 0.011% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 3.74, residual support = 71.7: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.01 99.500% * 99.0830% (0.69 10.00 3.74 71.67) = 100.000% kept HG12 ILE 103 - QG2 VAL 41 5.96 +/- 0.64 0.269% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 VAL 41 6.51 +/- 0.57 0.139% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 7.99 +/- 0.49 0.039% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 8.09 +/- 0.61 0.037% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 9.93 +/- 0.58 0.010% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 12.35 +/- 0.38 0.003% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 15.40 +/- 1.13 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 13.69 +/- 0.68 0.001% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.35 +/- 1.00 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.57 +/- 0.53 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 16.89 +/- 1.50 0.000% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 19.73 +/- 0.75 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 20.67 +/- 0.71 0.000% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 3.85, residual support = 70.6: * O T QG1 VAL 41 - QG2 VAL 41 2.08 +/- 0.03 66.074% * 90.6548% (1.00 10.00 3.87 71.67) = 98.542% kept QG1 VAL 43 - QG2 VAL 41 3.27 +/- 0.84 10.557% * 8.2705% (0.95 1.00 1.93 1.96) = 1.436% kept HG LEU 31 - QG2 VAL 41 3.20 +/- 1.18 22.635% * 0.0550% (0.61 1.00 0.02 0.02) = 0.020% QD2 LEU 73 - QG2 VAL 41 4.69 +/- 0.53 0.630% * 0.0406% (0.45 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QG2 VAL 41 8.82 +/- 0.56 0.013% * 0.6928% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 7.48 +/- 0.59 0.038% * 0.1794% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 7.15 +/- 0.71 0.049% * 0.0280% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 11.38 +/- 0.44 0.003% * 0.0586% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.22 +/- 0.50 0.002% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 84.2: * O T HB VAL 42 - HA VAL 42 2.95 +/- 0.13 93.158% * 97.8517% (0.87 10.00 4.20 84.23) = 99.993% kept QB LEU 98 - HA VAL 42 5.02 +/- 0.49 4.827% * 0.0862% (0.76 1.00 0.02 0.68) = 0.005% T HB2 LYS+ 112 - HA PHE 55 6.89 +/- 0.82 0.787% * 0.1824% (0.16 10.00 0.02 2.99) = 0.002% HB3 LEU 73 - HA VAL 42 6.51 +/- 0.70 0.985% * 0.0903% (0.80 1.00 0.02 2.51) = 0.001% HG3 LYS+ 106 - HA VAL 42 9.24 +/- 0.27 0.101% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.15 +/- 0.59 0.021% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 11.75 +/- 1.80 0.042% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.53 +/- 1.08 0.019% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.54 +/- 0.23 0.027% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.36 +/- 0.46 0.002% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.71 +/- 0.51 0.006% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 17.45 +/- 0.29 0.002% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 18.50 +/- 2.33 0.003% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.60 +/- 1.19 0.008% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 17.18 +/- 3.15 0.004% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 16.16 +/- 0.68 0.004% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 18.68 +/- 0.54 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 17.71 +/- 0.78 0.002% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 18.93 +/- 0.54 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 20.41 +/- 0.61 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 26.52 +/- 1.98 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 21.57 +/- 1.04 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 27.73 +/- 0.67 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 28.06 +/- 1.62 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 84.2: * O T QG1 VAL 42 - HA VAL 42 2.46 +/- 0.17 98.954% * 98.1799% (0.97 10.00 4.00 84.23) = 100.000% kept T QB ALA 64 - HA VAL 42 7.89 +/- 0.51 0.102% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA PHE 55 5.91 +/- 1.22 0.896% * 0.0164% (0.16 1.00 0.02 2.99) = 0.000% T QB ALA 47 - HA PHE 55 9.67 +/- 0.56 0.032% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.68 +/- 0.22 0.002% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 12.79 +/- 0.27 0.005% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.30 +/- 0.30 0.007% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.70 +/- 1.09 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 84.2: * O T QG2 VAL 42 - HA VAL 42 2.43 +/- 0.35 99.881% * 99.6660% (0.80 10.00 4.00 84.23) = 100.000% kept QG2 VAL 75 - HA VAL 42 8.32 +/- 0.64 0.112% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 14.36 +/- 0.55 0.004% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.71 +/- 0.59 0.002% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 84.2: * O T HA VAL 42 - HB VAL 42 2.95 +/- 0.13 98.067% * 97.9628% (0.87 10.00 4.20 84.23) = 99.996% kept T HA PHE 55 - HB2 LYS+ 112 6.89 +/- 0.82 0.827% * 0.3914% (0.35 10.00 0.02 2.99) = 0.003% HA ALA 110 - HB2 LYS+ 112 6.48 +/- 0.39 0.996% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 10.08 +/- 0.52 0.069% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 17.45 +/- 0.29 0.002% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.36 +/- 0.46 0.002% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.61 +/- 0.43 0.011% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.24 +/- 0.64 0.008% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.22 +/- 0.72 0.009% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.55 +/- 0.40 0.007% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 20.11 +/- 1.20 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 22.13 +/- 0.92 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 22.85 +/- 0.67 0.000% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.50 +/- 0.75 0.000% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.783, support = 4.53, residual support = 103.7: * O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 76.835% * 65.1690% (0.84 10.00 4.20 84.23) = 86.976% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.65 +/- 0.22 22.905% * 32.7352% (0.42 10.00 6.74 233.54) = 13.024% kept QB ALA 64 - HB VAL 42 5.69 +/- 0.53 0.256% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 12.54 +/- 0.80 0.002% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.60 +/- 0.46 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.10 +/- 0.35 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.74 +/- 1.02 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 14.98 +/- 0.71 0.001% * 0.0094% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 4.13, residual support = 84.2: * O T QG2 VAL 42 - HB VAL 42 2.12 +/- 0.02 99.979% * 99.1635% (0.69 10.00 4.13 84.23) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.96 +/- 0.60 0.020% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.88 +/- 0.52 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 17.79 +/- 0.58 0.000% * 0.0565% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.2, residual support = 84.2: * O T HB VAL 42 - QG1 VAL 42 2.13 +/- 0.01 99.254% * 96.3200% (0.84 10.00 4.20 84.23) = 99.999% kept HB3 LEU 73 - QG1 VAL 42 5.58 +/- 0.83 0.433% * 0.0889% (0.77 1.00 0.02 2.51) = 0.000% QB LEU 98 - QG1 VAL 42 6.27 +/- 0.51 0.180% * 0.0849% (0.74 1.00 0.02 0.68) = 0.000% T HB2 LYS+ 112 - QB ALA 47 12.54 +/- 0.80 0.003% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.50 +/- 0.43 0.026% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.51 +/- 0.65 0.027% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.37 +/- 1.62 0.029% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.60 +/- 0.46 0.002% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.01 +/- 0.45 0.010% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.10 +/- 0.35 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 11.25 +/- 0.59 0.005% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 9.94 +/- 0.31 0.010% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 9.73 +/- 0.51 0.012% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.42 +/- 1.18 0.003% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 12.69 +/- 0.65 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.20 +/- 1.83 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 14.60 +/- 2.40 0.001% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 16.53 +/- 0.86 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 16.41 +/- 0.44 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 16.11 +/- 0.40 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 21.93 +/- 2.15 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 18.94 +/- 1.00 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.56 +/- 0.94 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 23.49 +/- 1.13 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 84.2: * O T QG2 VAL 42 - QG1 VAL 42 2.06 +/- 0.03 99.908% * 98.9960% (0.77 10.00 4.00 84.23) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 7.04 +/- 0.58 0.072% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 12.84 +/- 0.58 0.002% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.69 +/- 0.22 0.018% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 84.2: * O T HA VAL 42 - QG2 VAL 42 2.43 +/- 0.35 99.852% * 99.2010% (0.80 10.00 4.00 84.23) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.24 +/- 0.91 0.105% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 14.36 +/- 0.55 0.004% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 11.75 +/- 0.77 0.019% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.33 +/- 0.63 0.007% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.71 +/- 0.43 0.012% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 19.33 +/- 0.79 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 4.13, residual support = 84.2: * O T HB VAL 42 - QG2 VAL 42 2.12 +/- 0.02 99.063% * 98.4381% (0.69 10.00 4.13 84.23) = 99.999% kept QB LEU 98 - QG2 VAL 42 5.32 +/- 0.78 0.597% * 0.0867% (0.61 1.00 0.02 0.68) = 0.001% HB3 LEU 73 - QG2 VAL 42 6.57 +/- 1.01 0.230% * 0.0909% (0.64 1.00 0.02 2.51) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 9.07 +/- 1.88 0.047% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.65 +/- 0.85 0.025% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.36 +/- 0.57 0.008% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.45 +/- 0.76 0.008% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 10.03 +/- 1.16 0.013% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.88 +/- 0.52 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.16 +/- 1.13 0.006% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 14.76 +/- 1.71 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 16.08 +/- 2.36 0.001% * 0.0350% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 84.2: * O T QG1 VAL 42 - QG2 VAL 42 2.06 +/- 0.03 99.244% * 98.8869% (0.77 10.00 4.00 84.23) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.22 +/- 0.85 0.753% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 12.84 +/- 0.58 0.002% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 14.16 +/- 0.88 0.001% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.1: * O T HB VAL 43 - HA VAL 43 2.95 +/- 0.11 99.970% * 99.7401% (0.97 10.00 3.30 60.14) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 13.28 +/- 0.74 0.013% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.05 +/- 0.56 0.014% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 16.99 +/- 1.16 0.003% * 0.1024% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 4.34, residual support = 59.6: * O T QG1 VAL 43 - HA VAL 43 2.50 +/- 0.28 81.241% * 95.4174% (0.90 10.00 4.39 60.14) = 99.039% kept QD2 LEU 73 - HA VAL 43 3.94 +/- 1.04 17.911% * 4.1982% (0.53 1.00 1.50 9.75) = 0.961% QG2 VAL 18 - HA VAL 43 6.82 +/- 0.79 0.378% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA VAL 43 7.54 +/- 0.21 0.135% * 0.1055% (0.99 1.00 0.02 1.96) = 0.000% HG LEU 31 - HA VAL 43 7.65 +/- 0.84 0.131% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.50 +/- 0.46 0.074% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 7.99 +/- 0.52 0.104% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 10.78 +/- 0.49 0.017% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.92 +/- 0.48 0.009% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.42 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 2.38 +/- 0.28 99.065% * 98.9143% (0.69 10.00 3.00 60.14) = 99.990% kept T QD2 LEU 31 - HA VAL 43 5.53 +/- 0.52 0.926% * 1.0457% (0.73 10.00 0.02 0.02) = 0.010% QG2 VAL 83 - HA VAL 43 12.51 +/- 2.01 0.009% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.25 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 2.95 +/- 0.11 99.907% * 99.8083% (0.97 10.00 3.30 60.14) = 100.000% kept HA HIS 22 - HB VAL 43 12.36 +/- 0.60 0.020% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 10.01 +/- 0.60 0.068% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 15.77 +/- 0.61 0.004% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 3.74, residual support = 60.1: * O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 98.970% * 97.7514% (0.87 10.00 3.74 60.14) = 99.999% kept T QG1 VAL 41 - HB VAL 43 7.36 +/- 0.54 0.063% * 1.0803% (0.96 10.00 0.02 1.96) = 0.001% QD2 LEU 73 - HB VAL 43 5.88 +/- 1.14 0.842% * 0.0573% (0.51 1.00 0.02 9.75) = 0.000% T QG2 VAL 18 - HB VAL 43 9.10 +/- 0.76 0.018% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 7.43 +/- 0.97 0.073% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 11.02 +/- 0.46 0.005% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.54 +/- 0.59 0.013% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.04 +/- 0.48 0.009% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 10.85 +/- 0.69 0.006% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.1: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.02 99.470% * 98.9143% (0.66 10.00 2.89 60.14) = 99.994% kept T QD2 LEU 31 - HB VAL 43 5.54 +/- 0.78 0.522% * 1.0457% (0.70 10.00 0.02 0.02) = 0.006% QG2 VAL 83 - HB VAL 43 11.09 +/- 2.46 0.008% * 0.0400% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 4.39, residual support = 60.1: * O T HA VAL 43 - QG1 VAL 43 2.50 +/- 0.28 99.783% * 99.8083% (0.90 10.00 4.39 60.14) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.43 +/- 0.76 0.180% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.09 +/- 0.87 0.030% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.41 +/- 0.67 0.008% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.74, residual support = 60.1: * O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.02 99.987% * 99.7401% (0.87 10.00 3.74 60.14) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 10.31 +/- 0.98 0.009% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 14.42 +/- 1.55 0.001% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 12.75 +/- 0.77 0.002% * 0.0544% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 3.87, residual support = 60.1: * O T QG2 VAL 43 - QG1 VAL 43 2.05 +/- 0.07 94.195% * 98.9143% (0.62 10.00 3.87 60.14) = 99.935% kept T QD2 LEU 31 - QG1 VAL 43 3.50 +/- 0.61 5.790% * 1.0457% (0.65 10.00 0.02 0.02) = 0.065% QG2 VAL 83 - QG1 VAL 43 9.85 +/- 2.00 0.015% * 0.0400% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 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 +/- 0.02 99.462% * 99.3815% (0.66 10.00 2.89 60.14) = 99.998% kept T HB VAL 43 - QD2 LEU 31 5.54 +/- 0.78 0.522% * 0.2851% (0.19 10.00 0.02 0.02) = 0.002% HB2 LYS+ 99 - QG2 VAL 43 12.16 +/- 0.73 0.003% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 12.80 +/- 1.25 0.002% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 11.14 +/- 0.95 0.006% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.73 +/- 0.66 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 12.89 +/- 0.98 0.002% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 15.70 +/- 1.79 0.001% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.541, support = 4.13, residual support = 85.4: * O T QG1 VAL 43 - QG2 VAL 43 2.05 +/- 0.07 46.762% * 79.4140% (0.62 10.00 3.87 60.14) = 84.543% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 37.900% * 17.4519% (0.14 10.00 5.74 229.53) = 15.058% kept QD2 LEU 73 - QG2 VAL 43 4.09 +/- 1.25 9.337% * 1.7470% (0.36 1.00 0.75 9.75) = 0.371% T QG1 VAL 43 - QD2 LEU 31 3.50 +/- 0.61 3.134% * 0.2279% (0.18 10.00 0.02 0.02) = 0.016% QD2 LEU 73 - QD2 LEU 31 4.00 +/- 0.74 1.671% * 0.2175% (0.10 1.00 0.33 1.41) = 0.008% T HG LEU 31 - QG2 VAL 43 5.99 +/- 0.90 0.147% * 0.6083% (0.47 10.00 0.02 0.02) = 0.002% QG1 VAL 41 - QD2 LEU 31 4.48 +/- 0.76 0.834% * 0.0252% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.88 +/- 0.44 0.037% * 0.0878% (0.68 1.00 0.02 1.96) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.16 +/- 0.78 0.032% * 0.0608% (0.47 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 43 6.94 +/- 0.41 0.032% * 0.0501% (0.39 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.58 +/- 0.82 0.022% * 0.0221% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.26 +/- 0.54 0.069% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.08 +/- 0.83 0.008% * 0.0175% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 9.60 +/- 0.64 0.005% * 0.0246% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.55 +/- 0.63 0.003% * 0.0144% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.57 +/- 0.53 0.003% * 0.0137% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 10.20 +/- 0.87 0.004% * 0.0039% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.39 +/- 0.55 0.001% * 0.0071% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HB2 ASP- 44 - HA ASP- 44 2.79 +/- 0.25 99.479% * 97.1917% (1.00 10.00 2.68 35.00) = 99.999% kept HB3 PHE 72 - HA ASP- 44 7.07 +/- 0.72 0.453% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.14 +/- 1.09 0.005% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.92 +/- 1.93 0.003% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 11.28 +/- 0.74 0.030% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.25 +/- 1.09 0.023% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 15.96 +/- 0.63 0.003% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 24.65 +/- 2.32 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 15.74 +/- 0.50 0.003% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HB3 ASP- 44 - HA ASP- 44 2.63 +/- 0.31 99.313% * 98.4998% (1.00 10.00 3.31 35.00) = 99.999% kept HB3 PRO 93 - HA ASP- 44 7.04 +/- 0.62 0.446% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.29 +/- 0.61 0.142% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ASP- 44 13.21 +/- 0.72 0.008% * 0.7887% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 10.93 +/- 1.54 0.029% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 12.17 +/- 2.48 0.019% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 13.74 +/- 0.69 0.006% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.49 +/- 0.49 0.007% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 11.24 +/- 0.55 0.020% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.20 +/- 0.88 0.002% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.43 +/- 0.55 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 14.73 +/- 0.50 0.004% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.18 +/- 1.76 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HA ASP- 44 - HB2 ASP- 44 2.79 +/- 0.25 99.378% * 98.1053% (1.00 10.00 2.68 35.00) = 100.000% kept HA ALA 57 - HB2 ASP- 44 6.93 +/- 0.73 0.569% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 11.50 +/- 0.62 0.026% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 16.84 +/- 1.63 0.003% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.94 +/- 0.68 0.007% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 13.88 +/- 0.64 0.008% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 25.25 +/- 2.75 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.16 +/- 0.66 0.005% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.35 +/- 0.83 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 21.58 +/- 0.76 0.001% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.23 +/- 2.57 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 22.59 +/- 1.30 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.959% * 99.2040% (1.00 10.00 2.30 35.00) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.30 +/- 0.94 0.025% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 8.42 +/- 0.92 0.012% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 12.22 +/- 1.53 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 13.22 +/- 2.22 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 14.09 +/- 0.81 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 14.27 +/- 0.66 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.43 +/- 0.62 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 17.29 +/- 1.32 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 13.44 +/- 0.77 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.82 +/- 0.95 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.52 +/- 0.69 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 19.91 +/- 2.36 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HA ASP- 44 - HB3 ASP- 44 2.63 +/- 0.31 99.382% * 99.3093% (1.00 10.00 3.31 35.00) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.47 +/- 0.87 0.570% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 10.91 +/- 0.46 0.025% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 13.65 +/- 0.99 0.009% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 14.28 +/- 0.69 0.004% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.41 +/- 0.49 0.004% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 17.13 +/- 0.58 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 17.59 +/- 1.68 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 21.10 +/- 0.61 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 23.02 +/- 2.53 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 22.16 +/- 1.19 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 26.05 +/- 2.65 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.905% * 99.4398% (1.00 10.00 2.30 35.00) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 5.96 +/- 0.85 0.091% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 11.27 +/- 1.36 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.30 +/- 1.06 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.78 +/- 2.02 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 16.40 +/- 0.68 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 13.33 +/- 1.18 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 15.90 +/- 1.13 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 23.59 +/- 2.10 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB2 PHE 45 - HA PHE 45 3.07 +/- 0.01 99.406% * 99.8680% (1.00 10.00 3.31 77.19) = 100.000% kept HB2 CYS 21 - HA PHE 45 7.51 +/- 0.89 0.587% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.09 +/- 0.31 0.007% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.2: * O T HB3 PHE 45 - HA PHE 45 2.58 +/- 0.05 99.971% * 99.6736% (1.00 10.00 4.00 77.19) = 100.000% kept HB VAL 107 - HA PHE 45 10.92 +/- 0.39 0.018% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.75 +/- 0.73 0.005% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 16.33 +/- 1.33 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.13 +/- 0.48 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.25 +/- 0.49 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.39 +/- 1.08 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 3.07 +/- 0.01 99.987% * 99.9145% (1.00 10.00 3.31 77.19) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.94 +/- 0.32 0.012% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 18.96 +/- 0.52 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 99.993% * 99.6736% (1.00 10.00 3.31 77.19) = 100.000% kept HB VAL 107 - HB2 PHE 45 8.99 +/- 0.42 0.006% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 12.54 +/- 0.80 0.001% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 15.15 +/- 1.95 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.08 +/- 0.41 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.30 +/- 0.52 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.66 +/- 1.08 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.2: * O T HA PHE 45 - HB3 PHE 45 2.58 +/- 0.05 99.997% * 99.9145% (1.00 10.00 4.00 77.19) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.71 +/- 0.16 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.48 +/- 0.52 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 99.995% * 99.8680% (1.00 10.00 3.31 77.19) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.54 +/- 0.83 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 13.81 +/- 0.48 0.000% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.52 +/- 0.10 99.992% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.06 +/- 0.52 0.006% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 23.01 +/- 1.69 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.11 +/- 1.09 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 17.49 +/- 1.14 0.001% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 19.43 +/- 0.66 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 20.48 +/- 1.42 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.69 +/- 0.70 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 30.29 +/- 1.14 0.000% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 3.22 +/- 0.03 97.992% * 97.3989% (1.00 10.00 3.00 34.52) = 99.999% kept QD1 ILE 19 - HA SER 13 8.95 +/- 2.00 1.016% * 0.0492% (0.51 1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HA THR 46 8.78 +/- 0.80 0.282% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 37 8.46 +/- 0.41 0.316% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.07 +/- 0.86 0.131% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 10.76 +/- 1.41 0.103% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.57 +/- 1.04 0.019% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.92 +/- 0.94 0.027% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.64 +/- 0.51 0.017% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 19.32 +/- 1.33 0.002% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 13.62 +/- 0.74 0.018% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.32 +/- 1.04 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 15.63 +/- 0.93 0.008% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 12.67 +/- 1.03 0.030% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.93 +/- 0.25 0.007% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 15.44 +/- 1.70 0.010% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 16.94 +/- 1.77 0.006% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.58 +/- 0.45 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 17.08 +/- 0.89 0.005% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 20.91 +/- 1.13 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 18.88 +/- 2.61 0.004% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.49 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 2.52 +/- 0.10 99.968% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.62 +/- 0.76 0.020% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.63 +/- 0.70 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.87 +/- 0.25 0.006% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 23.01 +/- 1.69 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.11 +/- 1.09 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.66 +/- 0.77 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.17 +/- 0.29 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.16 +/- 0.02 99.878% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.06 +/- 0.74 0.102% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 9.72 +/- 0.77 0.014% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.98 +/- 0.66 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 15.34 +/- 0.33 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.55 +/- 0.60 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.35 +/- 1.02 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 3.22 +/- 0.03 99.807% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 10.55 +/- 0.75 0.092% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.04 +/- 0.59 0.038% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.73 +/- 0.45 0.045% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 19.32 +/- 1.33 0.002% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.32 +/- 1.04 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.13 +/- 0.52 0.010% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.92 +/- 0.51 0.005% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 2.16 +/- 0.02 99.998% * 99.8459% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.61 +/- 0.67 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 17.21 +/- 0.80 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 8.78: * O T QB ALA 47 - HA ALA 47 2.14 +/- 0.01 99.996% * 99.0048% (0.95 10.00 2.00 8.78) = 100.000% kept T QG1 VAL 42 - HA ALA 47 12.97 +/- 0.41 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.27 +/- 0.48 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 16.56 +/- 1.33 0.001% * 0.0551% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.904, support = 2.18, residual support = 9.11: * O T HA ALA 47 - QB ALA 47 2.14 +/- 0.01 52.003% * 90.4210% (0.95 10.00 2.00 8.78) = 92.032% kept HA CYS 50 - QB ALA 47 2.20 +/- 0.24 47.533% * 8.5642% (0.42 1.00 4.23 12.88) = 7.967% kept HA TRP 49 - QB ALA 47 4.77 +/- 0.05 0.424% * 0.0251% (0.26 1.00 0.02 15.63) = 0.000% T HA ALA 47 - QG1 VAL 42 12.97 +/- 0.41 0.001% * 0.6926% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 8.84 +/- 0.20 0.011% * 0.0679% (0.71 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.44 +/- 0.52 0.008% * 0.0886% (0.93 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 8.65 +/- 0.68 0.014% * 0.0372% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.27 +/- 0.23 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 10.76 +/- 0.53 0.003% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 13.10 +/- 0.67 0.001% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.19 +/- 0.36 0.001% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 16.98 +/- 0.44 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 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 2.33 +/- 0.10 99.177% * 95.8790% (1.00 10.00 1.93 9.77) = 99.998% kept T QB SER 85 - HB2 SER 82 5.44 +/- 0.30 0.675% * 0.2653% (0.27 10.00 0.02 2.00) = 0.002% T QB SER 48 - HB2 SER 82 12.57 +/- 2.25 0.017% * 0.4374% (0.44 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 14.02 +/- 1.80 0.005% * 0.6033% (0.61 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA SER 48 8.99 +/- 0.28 0.032% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 8.66 +/- 1.16 0.057% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 12.94 +/- 0.61 0.004% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.43 +/- 0.57 0.013% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 16.65 +/- 0.58 0.001% * 0.1466% (0.15 10.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 14.80 +/- 2.72 0.002% * 0.0429% (0.43 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.97 +/- 0.80 0.000% * 0.6435% (0.65 10.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 24.02 +/- 0.79 0.000% * 0.6033% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 13.77 +/- 0.51 0.002% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 14.38 +/- 0.71 0.002% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 10.93 +/- 0.43 0.010% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.68 +/- 0.50 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 27.01 +/- 1.94 0.000% * 0.2829% (0.28 10.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 17.79 +/- 0.40 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 16.88 +/- 0.89 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 21.44 +/- 2.18 0.000% * 0.0392% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 21.65 +/- 0.85 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 28.24 +/- 1.53 0.000% * 0.1375% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.32 +/- 0.60 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.37 +/- 0.50 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 26.22 +/- 0.38 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 32.20 +/- 2.53 0.000% * 0.0414% (0.42 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 24.06 +/- 1.41 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 30.37 +/- 1.39 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 29.89 +/- 0.94 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 33.30 +/- 1.92 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 77.5: * O T HB2 TRP 49 - HA TRP 49 2.28 +/- 0.08 99.731% * 96.9997% (1.00 10.00 4.12 77.53) = 99.998% kept T HB2 TRP 49 - HA CYS 50 6.27 +/- 0.14 0.245% * 0.9143% (0.94 10.00 0.02 1.88) = 0.002% T HA2 GLY 109 - HA CYS 50 12.30 +/- 1.22 0.005% * 0.7321% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 16.58 +/- 1.30 0.001% * 0.7767% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 14.67 +/- 2.29 0.005% * 0.0918% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.69 +/- 1.32 0.003% * 0.0865% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 11.39 +/- 0.41 0.006% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 18.42 +/- 0.51 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 13.98 +/- 0.41 0.002% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.12 +/- 0.52 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.29 +/- 0.32 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.18 +/- 0.37 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.11, residual support = 76.4: * O T HB3 TRP 49 - HA TRP 49 2.63 +/- 0.12 98.456% * 51.4295% (0.84 10.00 4.12 77.53) = 98.554% kept T HB3 TRP 49 - HA CYS 50 5.34 +/- 0.19 1.533% * 48.4748% (0.79 10.00 3.07 1.88) = 1.446% kept HB3 PHE 59 - HA CYS 50 12.42 +/- 0.73 0.010% * 0.0465% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.17 +/- 0.58 0.001% * 0.0493% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 77.5: * O T HA TRP 49 - HB2 TRP 49 2.28 +/- 0.08 99.655% * 97.9260% (1.00 10.00 4.12 77.53) = 99.998% kept T HA CYS 50 - HB2 TRP 49 6.27 +/- 0.14 0.245% * 0.9263% (0.95 10.00 0.02 1.88) = 0.002% HA ALA 47 - HB2 TRP 49 7.35 +/- 0.27 0.098% * 0.0272% (0.28 1.00 0.02 15.63) = 0.000% T HA1 GLY 109 - HB2 TRP 49 15.38 +/- 1.00 0.001% * 0.9451% (0.97 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 19.65 +/- 0.73 0.000% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 17.17 +/- 0.67 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 32.19 +/- 0.39 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 77.5: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 77.53) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 18.21 +/- 0.64 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 4.11, residual support = 76.4: * O T HA TRP 49 - HB3 TRP 49 2.63 +/- 0.12 98.247% * 51.3085% (0.84 10.00 4.12 77.53) = 98.549% kept T HA CYS 50 - HB3 TRP 49 5.34 +/- 0.19 1.529% * 48.5358% (0.79 10.00 3.07 1.88) = 1.451% kept HA ALA 47 - HB3 TRP 49 7.37 +/- 0.17 0.217% * 0.0143% (0.23 1.00 0.02 15.63) = 0.000% HA1 GLY 109 - HB3 TRP 49 14.34 +/- 0.84 0.004% * 0.0495% (0.81 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.92 +/- 0.68 0.001% * 0.0485% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 16.23 +/- 0.66 0.002% * 0.0102% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 31.59 +/- 0.45 0.000% * 0.0332% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 77.5: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 77.53) = 100.000% kept HA ALA 84 - HB3 TRP 49 14.36 +/- 2.15 0.001% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB3 TRP 49 15.27 +/- 1.49 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.36 +/- 0.35 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 23.17 +/- 0.56 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 24.75 +/- 0.64 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 1.59, residual support = 7.03: * O T QB CYS 50 - HA CYS 50 2.23 +/- 0.11 98.338% * 45.0998% (1.00 10.00 1.56 7.13) = 98.189% kept T QB CYS 50 - HA TRP 49 4.61 +/- 0.29 1.497% * 54.6210% (0.94 10.00 3.14 1.88) = 1.811% kept QE LYS+ 74 - HA CYS 50 8.39 +/- 1.45 0.054% * 0.0578% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 8.63 +/- 0.83 0.054% * 0.0198% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.40 +/- 0.90 0.051% * 0.0186% (0.32 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 11.74 +/- 0.95 0.005% * 0.0545% (0.94 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 16.15 +/- 1.14 0.001% * 0.0198% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 19.99 +/- 0.97 0.000% * 0.0186% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 26.83 +/- 0.61 0.000% * 0.0464% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 30.89 +/- 0.57 0.000% * 0.0437% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 1.59, residual support = 7.03: * O T HA CYS 50 - QB CYS 50 2.23 +/- 0.11 97.213% * 45.0573% (1.00 10.00 1.56 7.13) = 98.182% kept T HA TRP 49 - QB CYS 50 4.61 +/- 0.29 1.480% * 54.7669% (0.95 10.00 3.14 1.88) = 1.817% kept HA ALA 47 - QB CYS 50 5.08 +/- 0.55 1.295% * 0.0260% (0.45 1.00 0.02 12.88) = 0.001% HA1 GLY 109 - QB CYS 50 11.77 +/- 0.82 0.005% * 0.0578% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 12.01 +/- 0.77 0.005% * 0.0197% (0.34 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 13.72 +/- 0.74 0.002% * 0.0464% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 24.32 +/- 0.75 0.000% * 0.0260% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.17, residual support = 204.9: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 92.507% * 99.8323% (1.00 10.00 7.17 204.93) = 99.997% kept HA ALA 91 - HD2 PRO 52 6.57 +/- 1.08 7.287% * 0.0308% (0.31 1.00 0.02 0.02) = 0.002% HA LYS+ 111 - HD2 PRO 52 11.65 +/- 0.81 0.164% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 14.72 +/- 0.58 0.037% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.46 +/- 0.85 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.20 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 204.9: * O T HB2 PRO 52 - HD2 PRO 52 3.96 +/- 0.09 99.975% * 99.5699% (1.00 10.00 6.64 204.93) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.52 +/- 0.53 0.010% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 17.25 +/- 0.53 0.015% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.71, residual support = 204.9: * O T HB3 PRO 52 - HD2 PRO 52 3.93 +/- 0.09 86.750% * 98.1836% (1.00 10.00 6.71 204.93) = 99.995% kept HG2 PRO 93 - HD2 PRO 52 6.25 +/- 0.73 6.976% * 0.0303% (0.31 1.00 0.02 1.14) = 0.002% HG2 ARG+ 54 - HD2 PRO 52 6.47 +/- 0.46 4.824% * 0.0368% (0.38 1.00 0.02 0.02) = 0.002% HB3 GLN 90 - HD2 PRO 52 8.36 +/- 1.14 1.339% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 PRO 52 13.80 +/- 2.13 0.088% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 22.94 +/- 1.16 0.002% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.77 +/- 0.78 0.001% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.57 +/- 0.54 0.006% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.29 +/- 0.60 0.003% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.90 +/- 0.70 0.002% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.68 +/- 0.51 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.80 +/- 0.58 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.38 +/- 0.51 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.32 +/- 0.49 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.06 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 204.9: * O T HG2 PRO 52 - HD2 PRO 52 2.70 +/- 0.26 99.208% * 99.6094% (1.00 10.00 6.57 204.93) = 99.999% kept HG2 MET 92 - HD2 PRO 52 7.23 +/- 1.14 0.769% * 0.0644% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HD2 PRO 52 13.31 +/- 1.14 0.009% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 13.41 +/- 0.54 0.008% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.82 +/- 0.21 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 25.01 +/- 1.13 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.35 +/- 0.88 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 204.9: * O T HG3 PRO 52 - HD2 PRO 52 2.47 +/- 0.26 99.131% * 98.5427% (1.00 10.00 6.57 204.93) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 5.66 +/- 0.45 0.858% * 0.0304% (0.31 1.00 0.02 1.14) = 0.000% T HG2 PRO 58 - HD2 PRO 52 11.96 +/- 0.25 0.010% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.00 +/- 0.77 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 18.25 +/- 1.25 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 27.59 +/- 2.65 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.24 +/- 0.67 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 36.46 +/- 2.65 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 204.9: * O T HB2 PRO 52 - HA PRO 52 2.47 +/- 0.21 99.998% * 99.5699% (1.00 10.00 5.15 204.93) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.10 +/- 0.62 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.70 +/- 0.62 0.002% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 204.9: * O T HB3 PRO 52 - HA PRO 52 2.56 +/- 0.21 98.067% * 99.2796% (1.00 10.00 6.11 204.93) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 6.06 +/- 0.79 0.910% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA PRO 52 5.69 +/- 0.59 0.997% * 0.0306% (0.31 1.00 0.02 1.14) = 0.000% HB3 GLN 90 - HA PRO 52 11.25 +/- 1.18 0.020% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA PRO 52 16.96 +/- 2.12 0.002% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.47 +/- 0.47 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 20.97 +/- 1.21 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 22.55 +/- 0.70 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.62 +/- 0.46 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.69 +/- 0.78 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 23.82 +/- 0.70 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.88 +/- 0.48 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.11 +/- 0.71 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.19 +/- 0.54 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.9: * O T HG2 PRO 52 - HA PRO 52 3.91 +/- 0.04 97.719% * 99.6094% (1.00 10.00 5.98 204.93) = 99.999% kept HG2 MET 92 - HA PRO 52 8.68 +/- 1.40 1.943% * 0.0644% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HA PRO 52 11.37 +/- 1.00 0.186% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.75 +/- 0.36 0.136% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 16.89 +/- 0.53 0.015% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 27.99 +/- 1.15 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 34.73 +/- 0.80 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.36 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 203.4: * O T HG3 PRO 52 - HA PRO 52 3.94 +/- 0.04 92.115% * 43.4641% (1.00 10.00 0.02 204.93) = 99.267% kept T HG2 PRO 58 - HA PRO 52 9.62 +/- 0.38 0.451% * 43.4641% (1.00 10.00 0.02 0.02) = 0.486% HB2 PRO 93 - HA PRO 52 6.24 +/- 0.80 7.428% * 1.3415% (0.31 1.00 0.02 1.14) = 0.247% HB2 GLU- 14 - HA PRO 52 28.82 +/- 2.46 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 20.98 +/- 1.27 0.004% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 27.05 +/- 0.56 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.60 +/- 0.70 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 37.64 +/- 2.27 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 204.9: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.785% * 65.1229% (1.00 10.00 0.02 204.93) = 99.985% kept HA SER 48 - HA PRO 52 11.61 +/- 0.25 0.163% * 4.7289% (0.73 1.00 0.02 0.02) = 0.012% HA ALA 88 - HA PRO 52 17.48 +/- 1.34 0.016% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 18.66 +/- 1.52 0.011% * 3.1699% (0.49 1.00 0.02 0.02) = 0.001% HA LYS+ 65 - HA PRO 52 20.76 +/- 0.39 0.005% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 19.26 +/- 0.61 0.008% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 21.67 +/- 1.20 0.004% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.81 +/- 0.58 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 25.22 +/- 0.80 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 30.40 +/- 0.88 0.001% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 28.93 +/- 0.73 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.06 +/- 0.68 0.000% * 1.0048% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 20 structures by 0.80 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 204.9: * O T HA PRO 52 - HB2 PRO 52 2.47 +/- 0.21 99.702% * 99.4915% (1.00 10.00 5.15 204.93) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 8.21 +/- 0.89 0.105% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 8.32 +/- 1.10 0.114% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 9.17 +/- 0.84 0.054% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 11.63 +/- 1.20 0.013% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.38 +/- 0.88 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.10 +/- 0.62 0.001% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 15.88 +/- 0.93 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 21.94 +/- 1.33 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 16.50 +/- 0.55 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 204.9: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 96.834% * 98.7825% (1.00 10.00 6.14 204.93) = 99.999% kept HG2 PRO 93 - HB2 PRO 52 4.26 +/- 1.05 2.302% * 0.0305% (0.31 1.00 0.02 1.14) = 0.001% HG12 ILE 103 - HG2 MET 96 4.17 +/- 0.54 0.729% * 0.0260% (0.26 1.00 0.02 8.44) = 0.000% HB VAL 41 - HG2 MET 96 6.92 +/- 1.35 0.052% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 6.30 +/- 0.42 0.050% * 0.0119% (0.12 1.00 0.02 8.44) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 8.05 +/- 0.69 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 8.36 +/- 0.61 0.009% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 9.82 +/- 1.26 0.004% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.86 +/- 1.79 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 17.54 +/- 1.13 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.43 +/- 0.55 0.004% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 18.47 +/- 1.75 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.39 +/- 0.61 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.93 +/- 0.58 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 13.79 +/- 1.14 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 19.07 +/- 0.68 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 17.50 +/- 1.18 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 21.44 +/- 1.14 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 21.30 +/- 1.06 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 18.87 +/- 0.85 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 22.88 +/- 1.19 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 22.48 +/- 1.06 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.68 +/- 1.26 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.08 +/- 0.72 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 27.42 +/- 1.04 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 25.71 +/- 1.21 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 24.20 +/- 0.88 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 20.66 +/- 0.70 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 204.9: * O T HG2 PRO 52 - HB2 PRO 52 2.47 +/- 0.25 98.589% * 99.2053% (1.00 10.00 6.10 204.93) = 99.999% kept HG2 MET 92 - HB2 PRO 52 6.59 +/- 1.40 1.357% * 0.0642% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HB2 PRO 52 10.60 +/- 1.19 0.027% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.63 +/- 0.80 0.013% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 18.01 +/- 0.95 0.001% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 16.06 +/- 0.97 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 13.08 +/- 0.61 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.19 +/- 1.07 0.002% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.62 +/- 0.75 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 17.69 +/- 1.47 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 18.88 +/- 1.26 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 26.84 +/- 1.30 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.42 +/- 0.67 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 34.11 +/- 1.34 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 204.9: * O T HG3 PRO 52 - HB2 PRO 52 2.73 +/- 0.28 97.060% * 98.0617% (1.00 10.00 6.09 204.93) = 99.999% kept HB2 PRO 93 - HB2 PRO 52 5.44 +/- 1.22 2.854% * 0.0303% (0.31 1.00 0.02 1.14) = 0.001% T HG2 PRO 58 - HB2 PRO 52 10.93 +/- 0.62 0.027% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 17.49 +/- 1.03 0.002% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 17.95 +/- 0.86 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 12.09 +/- 1.96 0.037% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.32 +/- 0.47 0.009% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 13.89 +/- 1.51 0.008% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 21.11 +/- 2.24 0.001% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 19.74 +/- 1.50 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 19.61 +/- 0.89 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 29.16 +/- 2.68 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 27.57 +/- 0.81 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.76 +/- 3.26 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.89 +/- 1.21 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 38.13 +/- 2.54 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.64, residual support = 204.9: * O T HD2 PRO 52 - HB2 PRO 52 3.96 +/- 0.09 99.504% * 99.0230% (1.00 10.00 6.64 204.93) = 100.000% kept HA SER 48 - HB2 PRO 52 11.63 +/- 0.49 0.160% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.52 +/- 0.53 0.010% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 15.71 +/- 1.31 0.031% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 13.99 +/- 1.67 0.070% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 17.19 +/- 1.39 0.018% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 13.99 +/- 0.74 0.055% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 15.30 +/- 1.48 0.036% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 21.63 +/- 0.85 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 20.17 +/- 1.22 0.006% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 19.53 +/- 1.08 0.007% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.48 +/- 0.68 0.010% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 20.05 +/- 0.33 0.006% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 19.02 +/- 3.71 0.013% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 19.24 +/- 1.19 0.008% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 19.73 +/- 2.37 0.008% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.16 +/- 1.24 0.025% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 16.98 +/- 0.79 0.017% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 22.17 +/- 1.44 0.003% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 21.09 +/- 0.92 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 25.81 +/- 1.19 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.54 +/- 1.50 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 28.11 +/- 1.29 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 30.53 +/- 1.32 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 204.9: * O T HA PRO 52 - HB3 PRO 52 2.56 +/- 0.21 99.436% * 99.6990% (1.00 10.00 6.11 204.93) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.13 +/- 0.95 0.160% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 8.24 +/- 1.22 0.191% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.46 +/- 1.67 0.194% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 16.96 +/- 2.12 0.002% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 12.13 +/- 1.06 0.013% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 21.60 +/- 1.12 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 15.74 +/- 2.08 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 21.06 +/- 1.50 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 20.35 +/- 1.40 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 204.9: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.14 204.93) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 17.54 +/- 1.13 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.86 +/- 1.79 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 16.34 +/- 0.86 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 18.47 +/- 1.75 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 25.15 +/- 1.70 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 204.9: * O T HG2 PRO 52 - HB3 PRO 52 2.68 +/- 0.25 95.467% * 99.4355% (1.00 10.00 6.13 204.93) = 99.997% kept HG2 MET 92 - HB3 PRO 52 6.55 +/- 1.59 4.172% * 0.0643% (0.65 1.00 0.02 0.02) = 0.003% QG GLU- 114 - HB3 PRO 52 10.46 +/- 1.16 0.035% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB LYS+ 81 7.54 +/- 0.72 0.270% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 14.05 +/- 1.87 0.007% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 11.93 +/- 1.62 0.028% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 15.86 +/- 0.82 0.003% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 12.89 +/- 0.64 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.99 +/- 2.48 0.009% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 26.57 +/- 1.67 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 19.88 +/- 1.30 0.001% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.72 +/- 1.97 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 33.76 +/- 1.09 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 27.64 +/- 2.28 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.9: * O T HG3 PRO 52 - HB3 PRO 52 2.49 +/- 0.28 97.369% * 98.1909% (1.00 10.00 6.12 204.93) = 99.992% kept T HB2 PRO 93 - HB3 PRO 52 5.11 +/- 1.14 2.553% * 0.3031% (0.31 10.00 0.02 1.14) = 0.008% T HG2 PRO 58 - HB3 PRO 52 10.76 +/- 0.63 0.018% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 14.00 +/- 1.84 0.008% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 10.41 +/- 3.53 0.046% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.55 +/- 1.98 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 14.60 +/- 1.66 0.005% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 19.43 +/- 1.73 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 28.82 +/- 2.76 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 27.25 +/- 1.13 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 26.58 +/- 1.16 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 26.05 +/- 2.52 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 20.15 +/- 2.12 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 37.77 +/- 2.61 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 33.40 +/- 3.94 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 29.52 +/- 1.14 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.01 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.994, support = 0.0199, residual support = 203.7: * O T HD2 PRO 52 - HB3 PRO 52 3.93 +/- 0.09 48.221% * 32.6192% (1.00 10.00 0.02 204.93) = 99.408% kept QB SER 85 - QB LYS+ 81 4.49 +/- 0.69 28.084% * 0.1821% (0.06 1.00 0.02 0.02) = 0.323% HB2 SER 82 - QB LYS+ 81 4.67 +/- 0.40 18.685% * 0.1276% (0.04 1.00 0.02 19.82) = 0.151% HA SER 48 - QB LYS+ 81 10.17 +/- 2.50 3.807% * 0.2717% (0.08 1.00 0.02 0.02) = 0.065% HA ALA 88 - QB LYS+ 81 7.62 +/- 0.76 1.024% * 0.3454% (0.11 1.00 0.02 0.02) = 0.022% T HD2 PRO 52 - QB LYS+ 81 13.80 +/- 2.13 0.058% * 3.7418% (0.11 10.00 0.02 0.02) = 0.014% HA SER 48 - HB3 PRO 52 11.54 +/- 0.43 0.076% * 2.3686% (0.73 1.00 0.02 0.02) = 0.011% HA ALA 88 - HB3 PRO 52 15.87 +/- 1.28 0.013% * 3.0111% (0.92 1.00 0.02 0.02) = 0.002% QB SER 85 - HB3 PRO 52 17.27 +/- 1.40 0.008% * 1.5877% (0.49 1.00 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 29.20 +/- 1.27 0.000% * 30.8564% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 23.06 +/- 2.49 0.001% * 3.5396% (0.11 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - QB LYS+ 81 19.46 +/- 2.49 0.004% * 0.9330% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 21.33 +/- 0.85 0.002% * 1.8467% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 19.19 +/- 1.11 0.004% * 0.9069% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 20.16 +/- 1.35 0.003% * 1.1127% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 27.77 +/- 1.18 0.000% * 8.1337% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 20.86 +/- 1.05 0.002% * 0.6455% (0.20 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 30.17 +/- 1.09 0.000% * 5.0330% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 25.49 +/- 1.26 0.001% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 24.90 +/- 1.98 0.001% * 0.5773% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 20.29 +/- 1.05 0.003% * 0.1040% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 26.01 +/- 1.35 0.001% * 0.2118% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 26.95 +/- 1.13 0.000% * 0.1821% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 29.65 +/- 1.26 0.000% * 0.0740% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 20 structures by 0.74 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.9: * O T HA PRO 52 - HG2 PRO 52 3.91 +/- 0.04 89.974% * 99.8323% (1.00 10.00 5.98 204.93) = 99.996% kept HA ALA 91 - HG2 PRO 52 6.29 +/- 1.11 9.581% * 0.0308% (0.31 1.00 0.02 0.02) = 0.003% HA LYS+ 111 - HG2 PRO 52 10.12 +/- 0.98 0.384% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 52 13.54 +/- 0.81 0.058% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.20 +/- 1.10 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 204.9: * O T HB2 PRO 52 - HG2 PRO 52 2.47 +/- 0.25 99.998% * 99.5699% (1.00 10.00 6.10 204.93) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 18.01 +/- 0.95 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 18.01 +/- 0.90 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.13, residual support = 204.9: * O T HB3 PRO 52 - HG2 PRO 52 2.68 +/- 0.25 95.728% * 99.2796% (1.00 10.00 6.13 204.93) = 99.999% kept HG2 PRO 93 - HG2 PRO 52 5.07 +/- 0.84 3.840% * 0.0306% (0.31 1.00 0.02 1.14) = 0.001% HB3 GLN 90 - HG2 PRO 52 7.68 +/- 1.14 0.310% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 52 8.44 +/- 0.45 0.112% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 14.05 +/- 1.87 0.007% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.62 +/- 0.78 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 20.21 +/- 0.67 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 23.09 +/- 1.32 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 19.99 +/- 0.77 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 23.00 +/- 1.12 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.91 +/- 0.82 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.47 +/- 0.94 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 28.33 +/- 0.73 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 24.71 +/- 0.76 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 204.9: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.873% * 98.7160% (1.00 10.00 5.99 204.93) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.66 +/- 0.77 0.126% * 0.0305% (0.31 1.00 0.02 1.14) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.61 +/- 0.63 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 18.49 +/- 1.58 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 29.09 +/- 2.69 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 28.31 +/- 0.83 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.45 +/- 1.00 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 38.07 +/- 2.68 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 204.9: * O T HD2 PRO 52 - HG2 PRO 52 2.70 +/- 0.26 99.939% * 99.4673% (1.00 10.00 6.57 204.93) = 100.000% kept HA SER 48 - HG2 PRO 52 9.88 +/- 0.53 0.047% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 13.84 +/- 1.15 0.007% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.50 +/- 1.36 0.003% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 18.44 +/- 1.23 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.62 +/- 0.96 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.45 +/- 0.63 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.20 +/- 1.13 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 26.29 +/- 1.01 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 22.83 +/- 0.84 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.36 +/- 1.06 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.31 +/- 0.98 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.9: * O T HA PRO 52 - HG3 PRO 52 3.94 +/- 0.04 87.790% * 98.8988% (1.00 10.00 5.97 204.93) = 99.992% kept T HA PRO 52 - HG2 PRO 58 9.62 +/- 0.38 0.432% * 0.8007% (0.81 10.00 0.02 0.02) = 0.004% HA ALA 91 - HG3 PRO 52 6.19 +/- 1.23 10.857% * 0.0305% (0.31 1.00 0.02 0.02) = 0.004% HA LYS+ 111 - HG3 PRO 52 10.07 +/- 1.01 0.405% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 58 10.24 +/- 0.78 0.328% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.50 +/- 0.73 0.092% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.19 +/- 1.01 0.072% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 16.87 +/- 0.93 0.015% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 20.58 +/- 1.44 0.005% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 21.97 +/- 0.47 0.003% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.39 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 204.9: * O T HB2 PRO 52 - HG3 PRO 52 2.73 +/- 0.28 99.493% * 98.4337% (1.00 10.00 6.09 204.93) = 100.000% kept T HB2 PRO 52 - HG2 PRO 58 10.93 +/- 0.62 0.028% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 58 6.77 +/- 0.54 0.474% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 17.49 +/- 1.03 0.002% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 17.95 +/- 0.86 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.45 +/- 0.80 0.002% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.9: * O T HB3 PRO 52 - HG3 PRO 52 2.49 +/- 0.28 94.232% * 97.4419% (1.00 10.00 6.12 204.93) = 99.982% kept T HG2 PRO 93 - HG3 PRO 52 4.74 +/- 0.97 5.344% * 0.3008% (0.31 10.00 0.02 1.14) = 0.018% T HB3 PRO 52 - HG2 PRO 58 10.76 +/- 0.63 0.017% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 10.42 +/- 0.77 0.022% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.23 +/- 0.51 0.098% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 7.99 +/- 1.28 0.181% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 8.77 +/- 0.95 0.067% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.00 +/- 1.84 0.008% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.74 +/- 0.53 0.017% * 0.0447% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 12.48 +/- 0.99 0.007% * 0.0789% (0.81 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.53 +/- 0.61 0.002% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.55 +/- 1.98 0.000% * 0.1217% (0.12 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.14 +/- 1.21 0.000% * 0.0874% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 19.68 +/- 1.03 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 20.70 +/- 0.78 0.000% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.88 +/- 0.53 0.001% * 0.0354% (0.36 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.65 +/- 0.57 0.000% * 0.0603% (0.62 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.56 +/- 1.44 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 22.38 +/- 1.37 0.000% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.52 +/- 1.05 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.47 +/- 1.14 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.06 +/- 0.68 0.000% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 19.85 +/- 0.94 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.13 +/- 0.90 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.88 +/- 1.32 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 27.68 +/- 1.22 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.29 +/- 0.64 0.000% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.27 +/- 0.98 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.06 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 5.95, residual support = 203.6: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 83.292% * 86.8129% (1.00 10.00 5.99 204.93) = 97.735% kept O T HB2 PRO 58 - HG2 PRO 58 2.33 +/- 0.11 15.447% * 10.8440% (0.12 10.00 4.00 144.89) = 2.264% kept HG2 MET 92 - HG3 PRO 52 5.54 +/- 1.42 1.256% * 0.0562% (0.65 1.00 0.02 0.02) = 0.001% T HG2 PRO 52 - HG2 PRO 58 12.61 +/- 0.63 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 10.47 +/- 1.15 0.002% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.88 +/- 1.23 0.001% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.20 +/- 0.48 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 13.97 +/- 1.05 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 15.89 +/- 1.42 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 20.63 +/- 0.66 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 31.20 +/- 0.91 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 33.26 +/- 1.50 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 25.03 +/- 1.51 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 29.75 +/- 0.90 0.000% * 0.0665% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.57, residual support = 204.9: * O T HD2 PRO 52 - HG3 PRO 52 2.47 +/- 0.26 99.933% * 96.1754% (1.00 10.00 6.57 204.93) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 11.96 +/- 0.25 0.010% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 9.59 +/- 0.70 0.031% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 14.07 +/- 1.32 0.005% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 13.07 +/- 0.34 0.005% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 15.55 +/- 1.40 0.003% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 12.92 +/- 0.52 0.006% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 16.85 +/- 0.55 0.001% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.85 +/- 0.64 0.003% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 28.05 +/- 0.64 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 28.59 +/- 1.58 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 18.47 +/- 0.84 0.001% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 18.27 +/- 1.30 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 26.76 +/- 1.43 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 18.92 +/- 1.32 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 21.80 +/- 1.05 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 27.85 +/- 0.49 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 25.60 +/- 0.88 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 27.61 +/- 0.67 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 29.65 +/- 1.46 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 25.00 +/- 1.04 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 25.61 +/- 1.42 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.36 +/- 1.00 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 27.04 +/- 0.79 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.7: * O T HB2 CYS 53 - HA CYS 53 2.95 +/- 0.11 97.423% * 99.5207% (1.00 10.00 2.96 43.73) = 99.998% kept HD2 PRO 58 - HA CYS 53 6.00 +/- 0.26 1.475% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% HD3 PRO 52 - HA CYS 53 6.26 +/- 0.04 1.098% * 0.0684% (0.69 1.00 0.02 51.13) = 0.001% T HB3 SER 82 - HA CYS 53 19.88 +/- 0.92 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.32 +/- 1.04 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 22.56 +/- 0.70 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 25.31 +/- 0.67 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 43.7: * O T HB3 CYS 53 - HA CYS 53 2.63 +/- 0.16 93.692% * 99.5685% (1.00 10.00 3.23 43.73) = 99.994% kept QB PHE 55 - HA CYS 53 4.69 +/- 0.46 3.403% * 0.0864% (0.87 1.00 0.02 0.02) = 0.003% HD3 PRO 93 - HA CYS 53 5.13 +/- 0.74 2.513% * 0.0942% (0.95 1.00 0.02 0.02) = 0.003% HB2 PHE 59 - HA CYS 53 7.35 +/- 0.60 0.245% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA CYS 53 7.87 +/- 0.36 0.146% * 0.0987% (0.99 1.00 0.02 29.53) = 0.000% HD3 PRO 68 - HA CYS 53 20.49 +/- 0.57 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.7: * O T HA CYS 53 - HB2 CYS 53 2.95 +/- 0.11 99.989% * 98.9901% (1.00 10.00 2.96 43.73) = 100.000% kept T HA GLU- 25 - HB2 CYS 53 21.45 +/- 1.06 0.001% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 CYS 53 15.78 +/- 0.77 0.005% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.16 +/- 1.66 0.002% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.61 +/- 0.53 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 21.30 +/- 0.78 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYS 53 - HB2 CYS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 43.7: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.860% * 99.5685% (1.00 10.00 3.30 43.73) = 100.000% kept HD3 PRO 93 - HB2 CYS 53 6.30 +/- 0.86 0.075% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 CYS 53 6.55 +/- 0.36 0.039% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.35 +/- 0.49 0.020% * 0.0987% (0.99 1.00 0.02 29.53) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.25 +/- 0.59 0.005% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.11 +/- 0.71 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 43.7: * O T HA CYS 53 - HB3 CYS 53 2.63 +/- 0.16 99.994% * 99.7562% (1.00 10.00 3.23 43.73) = 100.000% kept HA ILE 19 - HB3 CYS 53 15.85 +/- 0.59 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 16.06 +/- 0.65 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 20.88 +/- 1.08 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 20.92 +/- 0.76 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 18.54 +/- 1.30 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 3.3, residual support = 43.7: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.888% * 99.6975% (1.00 10.00 3.30 43.73) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.83 +/- 0.69 0.091% * 0.0685% (0.69 1.00 0.02 51.13) = 0.000% HD2 PRO 58 - HB3 CYS 53 7.39 +/- 0.56 0.020% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.29 +/- 0.90 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 21.81 +/- 0.80 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 18.53 +/- 0.92 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 25.78 +/- 1.02 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 160.9: * O T HB2 ARG+ 54 - HA ARG+ 54 2.79 +/- 0.11 97.212% * 98.6035% (1.00 10.00 4.94 160.87) = 99.999% kept HB ILE 119 - HA LEU 115 5.41 +/- 0.59 2.330% * 0.0263% (0.27 1.00 0.02 9.95) = 0.001% HB2 PRO 93 - HA ARG+ 54 7.60 +/- 0.68 0.311% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 9.09 +/- 0.30 0.084% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.16 +/- 0.51 0.006% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.19 +/- 0.59 0.045% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 14.92 +/- 0.48 0.004% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 15.78 +/- 0.75 0.003% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 24.46 +/- 2.32 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 22.26 +/- 1.02 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 22.66 +/- 1.44 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.30 +/- 0.51 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.00 +/- 0.47 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 21.54 +/- 1.19 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 24.90 +/- 1.80 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 32.95 +/- 2.19 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.98 +/- 0.68 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.93 +/- 0.66 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 29.87 +/- 1.09 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 33.45 +/- 1.73 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.18 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 160.9: * O T HG2 ARG+ 54 - HA ARG+ 54 2.51 +/- 0.47 98.483% * 96.1276% (1.00 10.00 4.85 160.87) = 99.999% kept T HB3 PRO 52 - HA ARG+ 54 7.72 +/- 0.34 0.213% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.55 +/- 0.39 0.573% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.69 +/- 0.45 0.196% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.01 +/- 0.15 0.159% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.55 +/- 0.59 0.290% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 12.30 +/- 1.24 0.019% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 15.19 +/- 0.90 0.006% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 18.15 +/- 2.45 0.002% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.47 +/- 1.08 0.037% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.80 +/- 1.06 0.001% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 22.88 +/- 0.74 0.000% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 14.91 +/- 1.21 0.003% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.35 +/- 0.58 0.002% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.44 +/- 0.41 0.004% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 22.49 +/- 1.37 0.000% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 19.70 +/- 0.57 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 18.78 +/- 1.22 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 13.72 +/- 0.47 0.006% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 23.70 +/- 0.96 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 24.54 +/- 0.79 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 20.45 +/- 0.92 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.12 +/- 0.65 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 21.94 +/- 0.97 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 22.86 +/- 0.95 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 20.19 +/- 0.54 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 22.10 +/- 1.57 0.000% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 29.33 +/- 2.44 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 2 structures by 0.07 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.42, residual support = 153.2: * T HD2 ARG+ 54 - HA ARG+ 54 3.65 +/- 0.68 68.666% * 73.8081% (1.00 10.00 4.45 160.87) = 94.671% kept HB3 CYS 53 - HA ARG+ 54 5.17 +/- 0.48 11.227% * 14.1030% (0.99 1.00 3.86 29.53) = 2.958% kept QB PHE 55 - HA ARG+ 54 5.11 +/- 0.07 10.930% * 11.6000% (0.80 1.00 3.93 2.54) = 2.368% kept HB2 PHE 59 - HA LEU 115 5.59 +/- 0.48 7.812% * 0.0119% (0.16 1.00 0.02 20.42) = 0.002% HD3 PRO 93 - HA ARG+ 54 9.31 +/- 0.65 0.310% * 0.0662% (0.90 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 8.93 +/- 0.48 0.404% * 0.0388% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 8.73 +/- 0.58 0.519% * 0.0182% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 15.58 +/- 0.67 0.013% * 0.2271% (0.31 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.37 +/- 0.54 0.056% * 0.0204% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.58 +/- 0.58 0.050% * 0.0225% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 16.35 +/- 0.78 0.011% * 0.0197% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 20.56 +/- 0.62 0.003% * 0.0640% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 160.9: * O T HA ARG+ 54 - HB2 ARG+ 54 2.79 +/- 0.11 99.943% * 98.5625% (1.00 10.00 4.94 160.87) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.16 +/- 0.51 0.006% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 12.13 +/- 1.88 0.033% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 19.78 +/- 1.96 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 24.46 +/- 2.32 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.03 +/- 0.47 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 15.87 +/- 1.86 0.004% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 16.99 +/- 2.30 0.003% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 24.90 +/- 1.80 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 25.44 +/- 1.51 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 20.25 +/- 3.81 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 26.61 +/- 1.10 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 19.08 +/- 2.98 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 24.56 +/- 4.52 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 28.12 +/- 0.79 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 32.95 +/- 2.19 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 20.78 +/- 2.12 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 25.59 +/- 2.12 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 33.45 +/- 1.73 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 29.68 +/- 1.33 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 34.48 +/- 0.77 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 28.68 +/- 2.74 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 31.61 +/- 3.38 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 27.66 +/- 3.79 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 29.31 +/- 1.80 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 37.23 +/- 4.18 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 37.69 +/- 1.84 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 160.9: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.44 +/- 0.32 95.236% * 97.3460% (1.00 10.00 4.87 160.87) = 99.996% kept QB PHE 55 - HB2 ARG+ 54 4.31 +/- 0.40 4.272% * 0.0779% (0.80 1.00 0.02 2.54) = 0.004% HB3 CYS 53 - HB2 ARG+ 54 6.74 +/- 0.60 0.420% * 0.0965% (0.99 1.00 0.02 29.53) = 0.000% T HD3 PRO 93 - HB2 ARG+ 54 9.72 +/- 0.84 0.045% * 0.8730% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.47 +/- 0.43 0.019% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 13.72 +/- 1.20 0.006% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 22.60 +/- 0.50 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 20.08 +/- 2.27 0.001% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 27.13 +/- 2.78 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 27.48 +/- 2.46 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.54 +/- 1.99 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 23.75 +/- 2.51 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.64 +/- 1.95 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 35.30 +/- 2.76 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 36.58 +/- 2.57 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 32.72 +/- 2.24 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 30.25 +/- 1.88 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 32.36 +/- 1.77 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.11, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 160.9: * T HA ARG+ 54 - HD2 ARG+ 54 3.65 +/- 0.68 99.960% * 99.0328% (1.00 10.00 4.45 160.87) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 15.58 +/- 0.67 0.024% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 20.95 +/- 2.24 0.005% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.55 +/- 0.48 0.008% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 26.21 +/- 1.56 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 27.73 +/- 1.22 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 28.96 +/- 1.57 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 30.94 +/- 1.50 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 35.36 +/- 1.51 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.02 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 160.9: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.44 +/- 0.32 99.974% * 97.9068% (1.00 10.00 4.87 160.87) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.49 +/- 0.75 0.023% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 16.80 +/- 0.92 0.001% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.50 +/- 0.66 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 25.89 +/- 1.89 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 27.13 +/- 2.78 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 25.57 +/- 1.55 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 23.86 +/- 1.99 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 35.30 +/- 2.76 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.06 +/- 1.58 0.000% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.77, residual support = 160.9: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.83 +/- 0.17 99.796% * 97.2335% (1.00 10.00 4.77 160.87) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 9.15 +/- 0.58 0.101% * 0.3649% (0.38 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.19 +/- 0.62 0.095% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 19.98 +/- 2.85 0.002% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 16.15 +/- 1.12 0.003% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.20 +/- 1.43 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 18.99 +/- 0.69 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 22.46 +/- 0.89 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 20.65 +/- 1.63 0.001% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 26.62 +/- 1.50 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 27.65 +/- 0.97 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 25.29 +/- 1.40 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 26.07 +/- 1.16 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 32.49 +/- 2.91 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 3.24, residual support = 19.1: * O T QB PHE 55 - HA PHE 55 2.53 +/- 0.10 98.522% * 99.2105% (1.00 10.00 3.24 19.10) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.58 +/- 0.65 1.121% * 0.0794% (0.80 1.00 0.02 2.54) = 0.001% HB2 PHE 59 - HA PHE 55 7.24 +/- 0.35 0.188% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 7.91 +/- 0.37 0.114% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 10.20 +/- 0.94 0.030% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 15.89 +/- 0.63 0.002% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.30 +/- 0.56 0.013% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 13.32 +/- 0.74 0.005% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.25 +/- 0.69 0.002% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 19.95 +/- 0.38 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.16 +/- 0.34 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.17 +/- 1.16 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 3.24, residual support = 19.1: * O T HA PHE 55 - QB PHE 55 2.53 +/- 0.10 96.005% * 99.2581% (1.00 10.00 3.24 19.10) = 99.996% kept HA ALA 110 - QB PHE 55 4.94 +/- 1.01 3.990% * 0.0861% (0.87 1.00 0.02 0.36) = 0.004% T HA VAL 42 - QB PHE 55 15.89 +/- 0.63 0.002% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 14.83 +/- 1.40 0.003% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.38, residual support = 116.2: * O T HB ILE 56 - HA ILE 56 2.69 +/- 0.11 99.231% * 98.8500% (1.00 10.00 4.38 116.23) = 99.997% kept T HB3 PRO 58 - HA ILE 56 6.30 +/- 0.18 0.619% * 0.4812% (0.49 10.00 0.02 0.02) = 0.003% HG2 ARG+ 54 - HA ILE 56 8.61 +/- 0.64 0.112% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 11.63 +/- 0.54 0.016% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 12.52 +/- 0.90 0.011% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 13.48 +/- 0.40 0.006% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 16.90 +/- 0.73 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.81 +/- 1.70 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 20.05 +/- 0.51 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 19.18 +/- 0.59 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.66 +/- 0.53 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 21.64 +/- 0.71 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 25.09 +/- 2.02 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 4.62, residual support = 116.2: * O QG2 ILE 56 - HA ILE 56 3.11 +/- 0.07 99.893% * 93.7245% (1.00 1.00 4.62 116.23) = 100.000% kept QB ALA 91 - HA ILE 56 11.05 +/- 0.73 0.055% * 0.2944% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.62 +/- 0.53 0.038% * 0.0802% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 26.19 +/- 2.50 0.000% * 3.8350% (0.95 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 17.33 +/- 0.42 0.003% * 0.3835% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 17.40 +/- 0.82 0.003% * 0.2944% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 21.00 +/- 0.57 0.001% * 0.9026% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 19.08 +/- 0.72 0.002% * 0.2623% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 17.93 +/- 0.68 0.003% * 0.1522% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.62 +/- 0.43 0.002% * 0.0710% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 116.2: * O T QG1 ILE 56 - HA ILE 56 2.71 +/- 0.13 99.965% * 97.9351% (1.00 10.00 3.76 116.23) = 100.000% kept T QD LYS+ 106 - HA ILE 56 13.34 +/- 0.89 0.008% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 19.17 +/- 0.88 0.001% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 18.00 +/- 0.66 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 11.70 +/- 1.02 0.020% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.44 +/- 0.45 0.003% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 17.93 +/- 0.77 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 4.38, residual support = 116.2: * O T HA ILE 56 - HB ILE 56 2.69 +/- 0.11 99.856% * 98.4172% (1.00 10.00 4.38 116.23) = 100.000% kept T HA PRO 58 - HB ILE 56 8.38 +/- 0.11 0.112% * 0.2736% (0.28 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB ILE 56 10.48 +/- 0.46 0.029% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.25 +/- 0.89 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 20.27 +/- 0.65 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 19.89 +/- 0.60 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.27 +/- 0.83 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 21.84 +/- 0.81 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.77 +/- 1.30 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 5.42, residual support = 116.2: * O T QG2 ILE 56 - HB ILE 56 2.11 +/- 0.02 99.977% * 98.4757% (1.00 10.00 5.42 116.23) = 100.000% kept QB ALA 91 - HB ILE 56 9.11 +/- 0.68 0.017% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 11.19 +/- 0.69 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 17.72 +/- 0.54 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 26.93 +/- 2.42 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 21.96 +/- 0.74 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 18.33 +/- 0.89 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 18.19 +/- 0.75 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 18.62 +/- 0.67 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 20.27 +/- 0.59 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.45, residual support = 116.2: * O T QG1 ILE 56 - HB ILE 56 2.30 +/- 0.05 99.957% * 98.7886% (1.00 10.00 4.45 116.23) = 100.000% kept T QD LYS+ 106 - HB ILE 56 12.71 +/- 1.03 0.004% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB ILE 56 9.20 +/- 1.06 0.036% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 18.98 +/- 0.78 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 15.51 +/- 0.84 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.22 +/- 0.53 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 20.00 +/- 0.96 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 5.42, residual support = 116.2: * O T HB ILE 56 - QG2 ILE 56 2.11 +/- 0.02 99.767% * 98.4311% (1.00 10.00 5.42 116.23) = 100.000% kept HG2 ARG+ 54 - QG2 ILE 56 6.76 +/- 0.46 0.101% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 ILE 56 7.84 +/- 0.76 0.045% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.36 +/- 0.15 0.055% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.84 +/- 0.55 0.020% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.69 +/- 0.61 0.004% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.57 +/- 0.58 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 20.44 +/- 1.76 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.91 +/- 1.36 0.002% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 14.92 +/- 0.74 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.15 +/- 0.78 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 16.85 +/- 0.78 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 17.18 +/- 0.68 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 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 = 4.62, residual support = 116.2: * O T QG1 ILE 56 - QG2 ILE 56 2.10 +/- 0.03 99.900% * 98.7886% (1.00 10.00 4.62 116.23) = 100.000% kept T QD LYS+ 106 - QG2 ILE 56 10.48 +/- 0.77 0.007% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QG2 ILE 56 7.32 +/- 0.88 0.083% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.20 +/- 0.66 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 12.21 +/- 0.68 0.003% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 10.83 +/- 0.51 0.006% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 15.95 +/- 0.80 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 116.2: * O T HA ILE 56 - QG1 ILE 56 2.71 +/- 0.13 99.653% * 98.1263% (1.00 10.00 3.76 116.23) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 9.02 +/- 0.41 0.079% * 0.6348% (0.65 10.00 0.02 0.02) = 0.001% HA PRO 58 - QG1 ILE 56 7.38 +/- 0.19 0.256% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 15.88 +/- 0.60 0.003% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.58 +/- 0.82 0.004% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 15.59 +/- 0.59 0.003% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 20.52 +/- 0.79 0.001% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.07 +/- 0.68 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 23.52 +/- 0.91 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 4.45, residual support = 116.2: * O T HB ILE 56 - QG1 ILE 56 2.30 +/- 0.05 99.815% * 98.6066% (1.00 10.00 4.45 116.23) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.17 +/- 0.55 0.056% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 8.04 +/- 0.19 0.056% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 9.17 +/- 0.71 0.029% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 9.23 +/- 0.58 0.026% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.42 +/- 0.52 0.012% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.96 +/- 0.55 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 16.37 +/- 1.31 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 16.41 +/- 0.47 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 14.82 +/- 0.68 0.002% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 18.16 +/- 0.59 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 21.07 +/- 1.74 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.76 +/- 0.75 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 116.2: * O T QG2 ILE 56 - QG1 ILE 56 2.10 +/- 0.03 99.967% * 98.4757% (1.00 10.00 4.62 116.23) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.02 +/- 0.36 0.017% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.61 +/- 0.52 0.012% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 14.20 +/- 0.48 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 21.99 +/- 2.09 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 17.39 +/- 0.68 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 14.66 +/- 0.79 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 15.83 +/- 0.79 0.001% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 15.31 +/- 0.67 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 16.28 +/- 0.58 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.932, support = 6.61, residual support = 142.0: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 57.104% * 96.7994% (0.95 10.00 6.70 144.89) = 97.977% kept HA ILE 56 - HD2 PRO 58 3.99 +/- 0.23 42.611% * 2.6780% (0.26 1.00 1.99 0.02) = 2.023% kept HA THR 46 - HD2 PRO 58 9.48 +/- 0.63 0.254% * 0.0587% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 14.91 +/- 0.87 0.017% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 20.32 +/- 0.70 0.003% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.36 +/- 1.01 0.007% * 0.0363% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.15 +/- 0.33 0.002% * 0.0934% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 25.85 +/- 1.48 0.001% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 21.93 +/- 0.55 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.54 +/- 0.90 0.000% * 0.0509% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 26.79 +/- 0.83 0.000% * 0.0241% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.9: * O T HB2 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 99.400% * 99.3830% (0.95 10.00 6.62 144.89) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 11.21 +/- 0.70 0.271% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 10.98 +/- 0.67 0.303% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 16.55 +/- 0.50 0.024% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 26.78 +/- 0.45 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 28.11 +/- 1.03 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.10 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 7.05, residual support = 144.9: * O T HB3 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 90.898% * 97.3078% (0.79 10.00 7.05 144.89) = 99.993% kept HB ILE 56 - HD2 PRO 58 5.67 +/- 0.20 5.466% * 0.0973% (0.79 1.00 0.02 0.02) = 0.006% HG2 ARG+ 54 - HD2 PRO 58 6.35 +/- 0.71 3.581% * 0.0180% (0.15 1.00 0.02 0.02) = 0.001% T HB3 GLN 30 - HD2 PRO 58 21.21 +/- 0.64 0.002% * 1.1650% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 PRO 58 14.88 +/- 1.03 0.018% * 0.1124% (0.91 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 PRO 58 14.91 +/- 0.68 0.017% * 0.0479% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 PRO 58 26.84 +/- 2.34 0.001% * 1.1020% (0.89 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 17.94 +/- 1.13 0.006% * 0.0360% (0.29 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 58 16.79 +/- 0.44 0.008% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 20.58 +/- 2.17 0.003% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 22.55 +/- 0.83 0.001% * 0.0290% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 31.41 +/- 2.33 0.000% * 0.0204% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.13 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.9: * O T HG2 PRO 58 - HD2 PRO 58 2.88 +/- 0.13 99.745% * 98.7160% (0.95 10.00 6.62 144.89) = 99.999% kept T HG3 PRO 52 - HD2 PRO 58 10.54 +/- 0.46 0.044% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.40 +/- 0.84 0.209% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 23.11 +/- 2.23 0.000% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.91 +/- 0.67 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 21.63 +/- 1.24 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 31.55 +/- 2.00 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 25.08 +/- 0.54 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.9: * O T HB2 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.974% * 99.2784% (1.00 10.00 5.98 144.89) = 100.000% kept T HB2 GLN 116 - HA PRO 58 11.73 +/- 0.77 0.018% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 15.46 +/- 0.59 0.003% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.40 +/- 0.61 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 25.10 +/- 0.49 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.21 +/- 0.85 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.9: * O T HB3 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.927% * 98.4544% (0.84 10.00 6.21 144.89) = 100.000% kept T HB ILE 56 - HA PRO 58 8.38 +/- 0.11 0.043% * 0.9845% (0.84 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA PRO 58 9.36 +/- 0.87 0.027% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 17.46 +/- 0.81 0.001% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.37 +/- 0.59 0.001% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 20.01 +/- 0.64 0.000% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 16.14 +/- 0.47 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 24.63 +/- 2.50 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.05 +/- 1.04 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 22.38 +/- 1.99 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.87 +/- 0.92 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 28.49 +/- 2.19 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.9: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.02 99.672% * 98.7160% (1.00 10.00 5.98 144.89) = 99.999% kept T HG3 PRO 52 - HA PRO 58 13.87 +/- 0.57 0.056% * 0.9872% (1.00 10.00 0.02 0.02) = 0.001% HB2 PRO 93 - HA PRO 58 10.95 +/- 0.57 0.238% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.48 +/- 0.80 0.020% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 20.45 +/- 2.12 0.007% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 28.61 +/- 1.95 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 22.18 +/- 1.20 0.003% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.85 +/- 0.59 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.28 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 144.9: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.585% * 98.5403% (0.95 10.00 6.70 144.89) = 100.000% kept HB2 CYS 53 - HA PRO 58 9.57 +/- 0.57 0.411% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 23.95 +/- 0.75 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.34 +/- 1.32 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 25.86 +/- 0.93 0.001% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.10 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 144.9: * O T HA PRO 58 - HB2 PRO 58 2.73 +/- 0.00 98.720% * 99.4356% (1.00 10.00 5.98 144.89) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.67 +/- 0.16 1.256% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 12.83 +/- 0.47 0.009% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 14.18 +/- 0.94 0.006% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 13.98 +/- 1.10 0.006% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 19.52 +/- 0.79 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 20.03 +/- 0.28 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 24.99 +/- 1.62 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 20.75 +/- 0.54 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.55 +/- 0.89 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 26.24 +/- 0.99 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.9: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.987% * 98.9371% (0.84 10.00 4.22 144.89) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.24 +/- 0.18 0.009% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 10.13 +/- 0.95 0.003% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 15.33 +/- 0.59 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.98 +/- 0.88 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.72 +/- 1.97 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 15.66 +/- 0.45 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.92 +/- 0.53 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 25.59 +/- 2.29 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 21.74 +/- 0.96 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 22.49 +/- 0.91 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 30.50 +/- 2.11 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 144.9: * O T HG2 PRO 58 - HB2 PRO 58 2.33 +/- 0.11 99.989% * 98.7160% (1.00 10.00 4.00 144.89) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.20 +/- 0.48 0.002% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.54 +/- 0.64 0.008% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.69 +/- 0.62 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 22.62 +/- 1.99 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 30.61 +/- 1.93 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 23.84 +/- 1.20 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 25.39 +/- 0.50 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 144.9: * O T HD2 PRO 58 - HB2 PRO 58 4.12 +/- 0.00 99.669% * 98.5403% (0.95 10.00 6.62 144.89) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 10.78 +/- 0.49 0.326% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 24.69 +/- 0.61 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 25.42 +/- 1.14 0.002% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 26.89 +/- 1.08 0.001% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.23 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 144.9: * O T HA PRO 58 - HB3 PRO 58 2.30 +/- 0.00 99.749% * 99.1888% (0.84 10.00 6.21 144.89) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.30 +/- 0.18 0.243% * 0.2758% (0.23 10.00 0.02 0.02) = 0.001% HA THR 46 - HB3 PRO 58 12.56 +/- 0.58 0.004% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 PRO 58 14.10 +/- 1.06 0.002% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 15.44 +/- 1.11 0.001% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 19.66 +/- 0.90 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 21.10 +/- 0.23 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 24.95 +/- 1.78 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 21.94 +/- 0.54 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 28.24 +/- 1.00 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 27.09 +/- 0.97 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.9: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.998% * 99.1367% (0.84 10.00 4.22 144.89) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 11.04 +/- 0.95 0.002% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.92 +/- 0.48 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.43 +/- 0.66 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.80 +/- 0.43 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 30.20 +/- 0.88 0.000% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.9: * O T HG2 PRO 58 - HB3 PRO 58 2.92 +/- 0.14 99.960% * 97.0168% (0.84 10.00 4.22 144.89) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 13.99 +/- 0.42 0.009% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.66 +/- 0.72 0.028% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 22.57 +/- 2.13 0.001% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 30.50 +/- 2.07 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 18.20 +/- 0.78 0.002% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 23.99 +/- 1.19 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.81 +/- 0.57 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.53 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.05, residual support = 144.9: * O T HD2 PRO 58 - HB3 PRO 58 3.53 +/- 0.00 99.818% * 98.5403% (0.79 10.00 7.05 144.89) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.22 +/- 0.53 0.180% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 25.79 +/- 0.66 0.001% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 26.32 +/- 1.26 0.001% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 26.99 +/- 0.88 0.001% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.991, support = 5.92, residual support = 143.5: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.02 47.391% * 97.3657% (1.00 10.00 5.98 144.89) = 99.067% kept HA ILE 56 - HG2 PRO 58 3.95 +/- 0.30 49.621% * 0.8730% (0.28 1.00 0.64 0.02) = 0.930% HA THR 46 - HG3 PRO 52 6.91 +/- 1.15 2.533% * 0.0478% (0.49 1.00 0.02 0.02) = 0.003% T HA PRO 58 - HG3 PRO 52 13.87 +/- 0.57 0.027% * 0.7882% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.40 +/- 0.79 0.309% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 11.65 +/- 0.47 0.076% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 15.59 +/- 0.84 0.014% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.35 +/- 0.98 0.016% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.86 +/- 0.71 0.002% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.69 +/- 0.44 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 21.68 +/- 1.34 0.002% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 24.82 +/- 1.19 0.001% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 26.46 +/- 1.45 0.001% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 26.06 +/- 1.39 0.001% * 0.0786% (0.81 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.29 +/- 0.62 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.06 +/- 1.32 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.55 +/- 0.76 0.000% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 31.64 +/- 1.89 0.000% * 0.0786% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 26.80 +/- 0.85 0.001% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 25.24 +/- 1.09 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 32.47 +/- 1.53 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 29.11 +/- 1.52 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.35 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.648, support = 4.8, residual support = 169.1: * O T HB2 PRO 58 - HG2 PRO 58 2.33 +/- 0.11 15.648% * 87.8577% (1.00 10.00 4.00 144.89) = 59.763% kept O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 84.344% * 10.9746% (0.12 10.00 5.99 204.93) = 40.237% kept HB2 GLN 116 - HG2 PRO 58 8.77 +/- 0.89 0.007% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.20 +/- 0.48 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.61 +/- 0.63 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 15.73 +/- 0.62 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.06 +/- 0.94 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.62 +/- 1.15 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.09 +/- 0.58 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 25.03 +/- 1.51 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 29.57 +/- 1.30 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 29.75 +/- 0.90 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 144.9: * O T HB3 PRO 58 - HG2 PRO 58 2.92 +/- 0.14 96.329% * 96.9979% (0.84 10.00 4.22 144.89) = 99.997% kept HB ILE 56 - HG2 PRO 58 6.34 +/- 0.25 1.001% * 0.0970% (0.84 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HG3 PRO 52 6.81 +/- 1.22 1.046% * 0.0907% (0.78 1.00 0.02 0.02) = 0.001% HB ILE 56 - HG3 PRO 52 7.01 +/- 1.02 0.758% * 0.0785% (0.68 1.00 0.02 0.02) = 0.001% HB3 GLN 90 - HG3 PRO 52 7.99 +/- 1.28 0.403% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 13.99 +/- 0.42 0.008% * 0.7853% (0.68 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.00 +/- 1.84 0.014% * 0.3528% (0.30 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 8.77 +/- 0.95 0.202% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.23 +/- 0.51 0.210% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 16.21 +/- 0.99 0.004% * 0.1121% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.07 +/- 0.94 0.008% * 0.0387% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.58 +/- 0.70 0.007% * 0.0477% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.55 +/- 1.98 0.001% * 0.4358% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.53 +/- 0.61 0.005% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.23 +/- 0.54 0.001% * 0.1161% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 22.45 +/- 1.52 0.001% * 0.0940% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 19.85 +/- 0.94 0.001% * 0.0358% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 26.45 +/- 2.10 0.000% * 0.1099% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.52 +/- 1.05 0.001% * 0.0165% (0.14 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 32.04 +/- 2.11 0.000% * 0.2034% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.13 +/- 0.90 0.000% * 0.0290% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 30.69 +/- 2.48 0.000% * 0.0889% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.88 +/- 1.32 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 37.17 +/- 3.40 0.000% * 0.1646% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.51 A, kept. Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 144.9: * O T HD2 PRO 58 - HG2 PRO 58 2.88 +/- 0.13 97.510% * 98.7117% (0.95 10.00 6.62 144.89) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 5.69 +/- 0.71 2.354% * 0.0288% (0.28 1.00 0.02 51.13) = 0.001% T HD2 PRO 58 - HG3 PRO 52 10.54 +/- 0.46 0.043% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.35 +/- 0.43 0.089% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 16.16 +/- 1.30 0.004% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.25 +/- 0.69 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 25.46 +/- 1.11 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 28.55 +/- 1.12 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.22 +/- 0.86 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 29.93 +/- 1.30 0.000% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 56.4: * O T HB2 PHE 59 - HA PHE 59 2.99 +/- 0.21 99.662% * 99.6348% (1.00 10.00 3.30 56.40) = 100.000% kept QB PHE 55 - HA PHE 59 8.26 +/- 0.37 0.248% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.52 +/- 0.65 0.035% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 12.46 +/- 0.63 0.021% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 12.51 +/- 1.21 0.023% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.95 +/- 0.46 0.010% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 56.4: * O T HB3 PHE 59 - HA PHE 59 2.58 +/- 0.20 99.999% * 99.9552% (1.00 10.00 3.98 56.40) = 100.000% kept HB3 TRP 49 - HA PHE 59 18.55 +/- 0.52 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 56.4: * O T HA PHE 59 - HB2 PHE 59 2.99 +/- 0.21 99.935% * 99.8386% (1.00 10.00 3.30 56.40) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.34 +/- 0.69 0.060% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 16.84 +/- 0.61 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 24.75 +/- 1.12 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.39 +/- 0.84 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.4: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 56.40) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 16.46 +/- 0.61 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.98, residual support = 56.4: * O T HA PHE 59 - HB3 PHE 59 2.58 +/- 0.20 99.949% * 99.8386% (1.00 10.00 3.98 56.40) = 100.000% kept HA ASP- 113 - HB3 PHE 59 9.27 +/- 0.54 0.050% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.46 +/- 0.58 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 25.31 +/- 1.16 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.29 +/- 0.97 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.4: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.952% * 99.6348% (1.00 10.00 3.44 56.40) = 100.000% kept QB PHE 55 - HB3 PHE 59 6.50 +/- 0.39 0.042% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.82 +/- 0.72 0.004% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.66 +/- 0.50 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 11.54 +/- 1.12 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.62 +/- 0.58 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 71.0: * O T HB2 PHE 60 - HA PHE 60 2.82 +/- 0.07 100.000% * 99.9010% (1.00 10.00 4.00 70.98) = 100.000% kept HB2 TRP 87 - HA PHE 60 24.88 +/- 1.50 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 71.0: * O T HB3 PHE 60 - HA PHE 60 2.92 +/- 0.18 99.903% * 99.7797% (1.00 10.00 4.00 70.98) = 100.000% kept HB2 PHE 97 - HA PHE 60 9.76 +/- 0.72 0.075% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.15 +/- 0.70 0.012% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 14.20 +/- 0.51 0.008% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 19.62 +/- 0.86 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 71.0: * O T HA PHE 60 - HB2 PHE 60 2.82 +/- 0.07 99.940% * 99.8400% (1.00 10.00 4.00 70.98) = 100.000% kept HB THR 94 - HB2 PHE 60 10.83 +/- 0.91 0.035% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.53 +/- 0.96 0.009% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.29 +/- 0.55 0.006% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.29 +/- 1.00 0.004% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.79 +/- 0.64 0.005% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 71.0: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.997% * 99.7797% (1.00 10.00 4.00 70.98) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 11.52 +/- 1.21 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 14.00 +/- 1.29 0.000% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 13.10 +/- 0.59 0.001% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 20.09 +/- 0.99 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 71.0: * O T HA PHE 60 - HB3 PHE 60 2.92 +/- 0.18 99.907% * 99.8400% (1.00 10.00 4.00 70.98) = 100.000% kept HB THR 94 - HB3 PHE 60 10.42 +/- 0.74 0.053% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 12.85 +/- 0.52 0.014% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 13.51 +/- 1.08 0.012% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.02 +/- 0.93 0.006% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.59 +/- 0.67 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 71.0: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 70.98) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 23.30 +/- 1.27 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.8: * O T QB ALA 61 - HA ALA 61 2.14 +/- 0.02 99.887% * 98.4786% (1.00 10.00 2.21 17.83) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.54 +/- 0.86 0.066% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.77 +/- 0.45 0.004% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.51 +/- 0.81 0.015% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 10.95 +/- 0.92 0.007% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 9.95 +/- 0.57 0.011% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 12.26 +/- 0.67 0.003% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.02 +/- 0.56 0.006% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.46 +/- 0.96 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 16.33 +/- 1.83 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 20.46 +/- 1.89 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 21.09 +/- 1.29 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.36 +/- 1.02 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.8: * O T HA ALA 61 - QB ALA 61 2.14 +/- 0.02 99.288% * 98.9510% (1.00 10.00 2.21 17.83) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.18 +/- 0.27 0.518% * 0.0444% (0.45 1.00 0.02 1.18) = 0.000% HD3 PRO 58 - QB ALA 110 6.27 +/- 0.49 0.178% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.77 +/- 0.45 0.004% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 11.17 +/- 0.27 0.005% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 12.26 +/- 0.55 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.66 +/- 0.47 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.25 +/- 0.67 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 16.31 +/- 0.81 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 16.15 +/- 0.58 0.001% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 2.87 +/- 0.15 99.998% * 99.9434% (1.00 10.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 18.03 +/- 0.79 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 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 2.85 +/- 0.15 99.997% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.39 +/- 0.45 0.002% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 25.59 +/- 1.70 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.67 +/- 1.29 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 30.83 +/- 1.33 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.02 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 2.87 +/- 0.15 99.971% * 99.8236% (1.00 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.46 +/- 0.65 0.029% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.86 +/- 0.53 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 30.03 +/- 0.84 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.40 +/- 0.49 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 26.44 +/- 1.78 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 26.54 +/- 1.11 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 29.91 +/- 1.56 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.85 +/- 0.15 99.975% * 99.8236% (0.98 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 11.77 +/- 0.68 0.024% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.71 +/- 0.54 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 29.77 +/- 0.78 0.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.4370% (0.98 10.00 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 16.27 +/- 1.00 0.000% * 0.5630% (0.55 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.4: * O T HB2 LEU 63 - HA LEU 63 2.96 +/- 0.07 99.735% * 99.1997% (1.00 10.00 6.28 243.37) = 100.000% kept QB ALA 124 - HA LEU 63 10.05 +/- 1.19 0.162% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 63 10.39 +/- 0.72 0.060% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 14.07 +/- 0.81 0.009% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 13.76 +/- 0.80 0.011% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 14.10 +/- 0.55 0.009% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.40 +/- 0.72 0.002% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 19.26 +/- 0.73 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 14.79 +/- 0.43 0.007% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 19.08 +/- 2.31 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 22.92 +/- 2.13 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 22.04 +/- 0.74 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 26.00 +/- 0.42 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.4: * O T HB3 LEU 63 - HA LEU 63 2.53 +/- 0.19 90.108% * 99.7424% (1.00 10.00 5.98 243.37) = 99.996% kept QD1 LEU 123 - HA LEU 63 4.53 +/- 1.24 8.780% * 0.0340% (0.34 1.00 0.02 0.02) = 0.003% QG1 VAL 70 - HA LEU 63 5.73 +/- 0.56 0.991% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.81 +/- 1.36 0.103% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 11.10 +/- 0.74 0.016% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 14.87 +/- 0.34 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.4: * O T HG LEU 63 - HA LEU 63 2.91 +/- 0.38 99.811% * 99.8120% (1.00 10.00 5.98 243.37) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.78 +/- 0.48 0.176% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 14.13 +/- 0.88 0.011% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 18.18 +/- 1.04 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.608, support = 5.71, residual support = 243.4: T QD2 LEU 63 - HA LEU 63 2.35 +/- 0.35 94.024% * 35.7505% (0.57 10.00 5.71 243.37) = 90.263% kept * T QD1 LEU 63 - HA LEU 63 3.86 +/- 0.14 5.742% * 63.1462% (1.00 10.00 5.66 243.37) = 9.736% kept QD2 LEU 115 - HA LEU 63 7.12 +/- 0.75 0.208% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 10.05 +/- 0.44 0.022% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.91 +/- 0.47 0.004% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 19.50 +/- 1.65 0.000% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 21.16 +/- 2.24 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.03 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.985, support = 5.71, residual support = 243.4: * T QD2 LEU 63 - HA LEU 63 2.35 +/- 0.35 94.032% * 63.5438% (1.00 10.00 5.71 243.37) = 96.658% kept T QD1 LEU 63 - HA LEU 63 3.86 +/- 0.14 5.743% * 35.9756% (0.57 10.00 5.66 243.37) = 3.342% kept QD2 LEU 115 - HA LEU 63 7.12 +/- 0.75 0.208% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.91 +/- 0.47 0.004% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.76 +/- 0.44 0.007% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 12.45 +/- 0.93 0.006% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 20.69 +/- 2.34 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 19.50 +/- 1.65 0.000% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.03 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.4: * O T HA LEU 63 - HB2 LEU 63 2.96 +/- 0.07 99.997% * 99.2046% (1.00 10.00 6.28 243.37) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 20.23 +/- 0.69 0.001% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 18.41 +/- 0.83 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.4: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.822% * 99.7424% (1.00 10.00 6.31 243.37) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 7.15 +/- 1.32 0.066% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 6.59 +/- 0.74 0.049% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 6.59 +/- 1.17 0.060% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 10.20 +/- 1.07 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 12.93 +/- 0.30 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.4: * O T HG LEU 63 - HB2 LEU 63 2.59 +/- 0.15 99.815% * 99.8120% (1.00 10.00 6.31 243.37) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.72 +/- 0.60 0.175% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 13.02 +/- 1.18 0.008% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 16.22 +/- 1.16 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.961, support = 6.22, residual support = 243.4: * O T QD1 LEU 63 - HB2 LEU 63 2.26 +/- 0.17 85.056% * 63.1462% (1.00 10.00 6.22 243.37) = 91.106% kept O T QD2 LEU 63 - HB2 LEU 63 3.12 +/- 0.22 14.666% * 35.7505% (0.57 10.00 6.25 243.37) = 8.894% kept QD2 LEU 115 - HB2 LEU 63 6.34 +/- 0.85 0.263% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.24 +/- 0.77 0.006% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.53 +/- 0.52 0.009% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 17.26 +/- 1.66 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 18.92 +/- 2.15 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.667, support = 6.23, residual support = 243.4: O T QD1 LEU 63 - HB2 LEU 63 2.26 +/- 0.17 85.050% * 35.9756% (0.57 10.00 6.22 243.37) = 76.655% kept * O T QD2 LEU 63 - HB2 LEU 63 3.12 +/- 0.22 14.665% * 63.5438% (1.00 10.00 6.25 243.37) = 23.345% kept QD2 LEU 115 - HB2 LEU 63 6.34 +/- 0.85 0.263% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.24 +/- 0.77 0.006% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.66 +/- 0.56 0.009% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.34 +/- 1.14 0.006% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 18.43 +/- 2.35 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 17.26 +/- 1.66 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.4: * O T HA LEU 63 - HB3 LEU 63 2.53 +/- 0.19 99.998% * 99.8862% (1.00 10.00 5.98 243.37) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 17.17 +/- 0.87 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 20.97 +/- 1.03 0.000% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.4: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.984% * 99.1997% (1.00 10.00 6.31 243.37) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 8.56 +/- 0.95 0.010% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 10.99 +/- 1.31 0.003% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 12.07 +/- 1.05 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.67 +/- 0.71 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 12.78 +/- 0.96 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.32 +/- 0.79 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 17.22 +/- 1.23 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.04 +/- 0.40 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.04 +/- 2.29 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 20.86 +/- 2.29 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 20.47 +/- 0.96 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 24.54 +/- 0.54 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.4: * O T HG LEU 63 - HB3 LEU 63 2.96 +/- 0.18 99.619% * 99.8120% (1.00 10.00 6.00 243.37) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.81 +/- 0.65 0.366% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.10 +/- 1.19 0.011% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 16.30 +/- 1.45 0.004% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.10 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.811, support = 5.93, residual support = 243.4: * O T QD1 LEU 63 - HB3 LEU 63 2.47 +/- 0.16 42.321% * 63.1462% (1.00 10.00 5.92 243.37) = 56.512% kept O T QD2 LEU 63 - HB3 LEU 63 2.36 +/- 0.28 57.524% * 35.7505% (0.57 10.00 5.95 243.37) = 43.488% kept QD2 LEU 115 - HB3 LEU 63 7.06 +/- 0.95 0.133% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.30 +/- 0.57 0.016% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 11.18 +/- 1.07 0.005% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 17.77 +/- 1.92 0.000% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 19.36 +/- 2.33 0.000% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.872, support = 5.94, residual support = 243.4: * O T QD2 LEU 63 - HB3 LEU 63 2.36 +/- 0.28 57.523% * 63.5438% (1.00 10.00 5.95 243.37) = 70.596% kept O T QD1 LEU 63 - HB3 LEU 63 2.47 +/- 0.16 42.320% * 35.9756% (0.57 10.00 5.92 243.37) = 29.404% kept QD2 LEU 115 - HB3 LEU 63 7.06 +/- 0.95 0.133% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 11.18 +/- 1.07 0.005% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 10.04 +/- 0.83 0.010% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 10.68 +/- 1.14 0.009% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 18.95 +/- 2.58 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 17.77 +/- 1.92 0.000% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.4: * O T HA LEU 63 - HG LEU 63 2.91 +/- 0.38 99.996% * 99.8862% (1.00 10.00 5.98 243.37) = 100.000% kept HA2 GLY 101 - HG LEU 63 18.37 +/- 0.99 0.003% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 21.71 +/- 1.05 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.4: * O T HB2 LEU 63 - HG LEU 63 2.59 +/- 0.15 99.841% * 99.1997% (1.00 10.00 6.31 243.37) = 100.000% kept HB3 ASP- 44 - HG LEU 63 8.79 +/- 1.12 0.086% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 10.65 +/- 1.28 0.035% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.87 +/- 0.71 0.011% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.99 +/- 1.08 0.008% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 13.93 +/- 1.21 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.10 +/- 0.98 0.003% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 12.93 +/- 0.48 0.007% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.55 +/- 1.14 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 19.60 +/- 2.34 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 21.07 +/- 2.44 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 20.28 +/- 0.71 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 24.09 +/- 0.50 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.4: * O T HB3 LEU 63 - HG LEU 63 2.96 +/- 0.18 93.500% * 99.7424% (1.00 10.00 6.00 243.37) = 99.997% kept QD1 LEU 123 - HG LEU 63 5.56 +/- 1.23 4.764% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - HG LEU 63 6.63 +/- 0.69 0.951% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.56 +/- 1.74 0.728% * 0.0685% (0.69 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - HG LEU 63 11.05 +/- 0.96 0.043% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 12.87 +/- 0.37 0.015% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 5.66, residual support = 243.4: * O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 50.350% * 63.0834% (1.00 10.00 5.64 243.37) = 64.297% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.383% * 35.7149% (0.57 10.00 5.69 243.37) = 35.703% kept QD2 LEU 115 - HG LEU 63 5.63 +/- 1.12 0.260% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 9.86 +/- 0.67 0.005% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.15 +/- 0.71 0.001% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 19.48 +/- 2.50 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 18.12 +/- 1.84 0.000% * 0.0505% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 5.67, residual support = 243.4: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.383% * 63.5438% (1.00 10.00 5.69 243.37) = 63.402% kept O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 50.350% * 35.9756% (0.57 10.00 5.64 243.37) = 36.598% kept QD2 LEU 115 - HG LEU 63 5.63 +/- 1.12 0.260% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.15 +/- 0.71 0.001% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.13 +/- 0.89 0.003% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 11.50 +/- 1.11 0.002% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 19.18 +/- 2.40 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 18.12 +/- 1.84 0.000% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 243.4: * T HA LEU 63 - QD1 LEU 63 3.86 +/- 0.14 96.468% * 98.5216% (1.00 10.00 5.66 243.37) = 99.998% kept T HA LEU 63 - QD1 LEU 104 10.05 +/- 0.44 0.328% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 73 12.91 +/- 0.47 0.070% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.29 +/- 0.41 0.531% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.86 +/- 0.96 2.385% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 11.80 +/- 1.48 0.160% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 14.17 +/- 0.63 0.042% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 17.10 +/- 0.46 0.013% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.68 +/- 0.39 0.002% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.12 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 243.4: * O T HB2 LEU 63 - QD1 LEU 63 2.26 +/- 0.17 91.787% * 95.2053% (1.00 10.00 6.22 243.37) = 99.997% kept HB2 LEU 31 - QD1 LEU 73 5.13 +/- 1.05 1.486% * 0.0854% (0.90 1.00 0.02 1.41) = 0.001% HG2 LYS+ 99 - QD1 LEU 104 3.66 +/- 0.15 5.724% * 0.0132% (0.14 1.00 0.02 17.60) = 0.001% HB3 ASP- 44 - QD1 LEU 63 6.06 +/- 0.80 0.407% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 73 10.36 +/- 2.36 0.017% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 7.59 +/- 0.70 0.084% * 0.0933% (0.98 1.00 0.02 7.33) = 0.000% T HB2 LEU 63 - QD1 LEU 73 11.24 +/- 0.77 0.007% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 8.46 +/- 1.27 0.056% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.78 +/- 0.41 0.156% * 0.0187% (0.20 1.00 0.02 6.20) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.53 +/- 0.52 0.010% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.59 +/- 0.52 0.035% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.46 +/- 0.81 0.022% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.37 +/- 0.81 0.022% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.10 +/- 0.88 0.068% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 16.07 +/- 2.02 0.001% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.36 +/- 0.57 0.007% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.06 +/- 0.81 0.008% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.14 +/- 0.30 0.024% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 12.75 +/- 1.10 0.003% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.70 +/- 0.93 0.003% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.58 +/- 1.42 0.004% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 12.71 +/- 0.71 0.003% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 14.24 +/- 0.68 0.002% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.34 +/- 0.16 0.040% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 11.43 +/- 0.57 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 15.68 +/- 0.61 0.001% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.70 +/- 0.64 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.67 +/- 0.68 0.003% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.28 +/- 1.02 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 21.00 +/- 2.70 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 15.92 +/- 1.60 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.67 +/- 0.65 0.002% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 17.71 +/- 0.74 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 15.97 +/- 0.68 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.10 +/- 0.27 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 17.35 +/- 1.10 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 18.84 +/- 0.39 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 20.34 +/- 1.08 0.000% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 23.31 +/- 0.82 0.000% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 243.3: * O T HB3 LEU 63 - QD1 LEU 63 2.47 +/- 0.16 76.971% * 98.2083% (1.00 10.00 5.92 243.37) = 99.989% kept QD1 LEU 71 - QD1 LEU 73 3.83 +/- 1.51 19.875% * 0.0335% (0.34 1.00 0.02 0.02) = 0.009% QD1 LEU 123 - QD1 LEU 63 5.59 +/- 0.78 1.043% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 5.70 +/- 0.35 0.553% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.83 +/- 1.15 0.372% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 6.50 +/- 0.60 0.352% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 11.18 +/- 1.07 0.010% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.30 +/- 0.57 0.034% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 5.94 +/- 0.61 0.524% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 9.15 +/- 0.43 0.033% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.34 +/- 0.24 0.029% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.58 +/- 0.83 0.047% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.58 +/- 0.58 0.108% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 11.27 +/- 0.62 0.011% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.75 +/- 0.57 0.025% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 13.74 +/- 1.04 0.003% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.71 +/- 1.27 0.006% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.80 +/- 0.08 0.004% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 243.4: * O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 98.445% * 98.0591% (1.00 10.00 5.64 243.37) = 99.998% kept T QG1 VAL 107 - QD1 LEU 63 4.64 +/- 0.43 1.030% * 0.1513% (0.15 10.00 0.02 0.02) = 0.002% QG2 VAL 24 - QD1 LEU 73 5.32 +/- 0.48 0.466% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.15 +/- 0.71 0.003% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 9.86 +/- 0.67 0.011% * 0.2400% (0.24 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.31 +/- 0.15 0.026% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.06 +/- 1.01 0.011% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.64 +/- 0.68 0.004% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 63 12.84 +/- 0.80 0.002% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD1 LEU 104 14.66 +/- 1.01 0.001% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.05 +/- 1.17 0.000% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.34 +/- 0.66 0.000% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 243.4: * T HA LEU 63 - QD2 LEU 63 2.35 +/- 0.35 99.996% * 99.8862% (1.00 10.00 5.71 243.37) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.16 +/- 1.02 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 18.94 +/- 0.57 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.04 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 243.4: * O T HB2 LEU 63 - QD2 LEU 63 3.12 +/- 0.22 98.531% * 98.3391% (1.00 10.00 6.25 243.37) = 99.999% kept QB ALA 124 - QD2 LEU 63 7.87 +/- 0.90 0.675% * 0.0882% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 44 - QD2 LEU 63 8.34 +/- 0.71 0.337% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 9.97 +/- 1.04 0.125% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.18 +/- 1.19 0.126% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.87 +/- 0.68 0.058% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 18.30 +/- 2.13 0.003% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.90 +/- 0.90 0.022% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.08 +/- 0.52 0.098% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 15.13 +/- 0.88 0.009% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 15.37 +/- 1.95 0.012% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 17.64 +/- 0.76 0.003% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 20.78 +/- 0.55 0.001% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 243.3: * O T HB3 LEU 63 - QD2 LEU 63 2.36 +/- 0.28 80.621% * 99.7424% (1.00 10.00 5.95 243.37) = 99.991% kept QD1 LEU 123 - QD2 LEU 63 3.73 +/- 1.03 17.152% * 0.0340% (0.34 1.00 0.02 0.02) = 0.007% QG1 VAL 70 - QD2 LEU 63 4.56 +/- 0.74 2.050% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD2 LEU 63 7.92 +/- 1.25 0.134% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 8.99 +/- 0.63 0.032% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 11.00 +/- 0.40 0.011% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.02 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.69, residual support = 243.4: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.646% * 99.6738% (1.00 10.00 5.69 243.37) = 99.999% kept T QG1 VAL 107 - QD2 LEU 63 5.60 +/- 0.56 0.347% * 0.1538% (0.15 10.00 0.02 0.02) = 0.001% HG3 LYS+ 112 - QD2 LEU 63 11.18 +/- 0.97 0.005% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QD2 LEU 63 14.29 +/- 0.82 0.001% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 20.4: * O T QB ALA 64 - HA ALA 64 2.12 +/- 0.01 99.999% * 99.9825% (1.00 10.00 2.00 20.42) = 100.000% kept QB ALA 47 - HA ALA 64 16.24 +/- 0.56 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.98, support = 2.02, residual support = 21.0: * O T HA ALA 64 - QB ALA 64 2.12 +/- 0.01 92.070% * 72.6945% (1.00 10.00 2.00 20.42) = 96.869% kept T HB2 PHE 72 - QB ALA 64 3.24 +/- 0.21 7.930% * 27.2831% (0.38 10.00 2.48 38.48) = 3.131% kept HB3 ASN 35 - QB ALA 64 15.68 +/- 0.76 0.001% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 6.6, residual support = 163.3: * O T QB LYS+ 65 - HA LYS+ 65 2.44 +/- 0.09 98.925% * 99.3780% (0.92 10.00 6.60 163.32) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.40 +/- 0.08 0.858% * 0.0563% (0.52 1.00 0.02 29.57) = 0.000% HB3 GLN 17 - HA LYS+ 65 7.53 +/- 1.04 0.168% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.87 +/- 0.69 0.005% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.16 +/- 0.65 0.003% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.87 +/- 0.85 0.026% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 12.24 +/- 0.59 0.007% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 16.41 +/- 0.73 0.001% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.77 +/- 0.80 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.29 +/- 0.89 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 16.45 +/- 0.64 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 13.79 +/- 0.45 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 20.30 +/- 0.71 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 15.67 +/- 1.28 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 18.99 +/- 0.41 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.79 +/- 0.63 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.878, support = 5.41, residual support = 168.4: * O T HG2 LYS+ 65 - HA LYS+ 65 2.78 +/- 0.59 44.079% * 53.0514% (0.92 10.00 5.27 163.32) = 93.458% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.67 +/- 0.27 46.325% * 1.4928% (0.03 10.00 8.24 320.43) = 2.764% kept T HD2 LYS+ 121 - HA LYS+ 121 3.81 +/- 0.72 8.370% * 5.9339% (0.10 10.00 7.56 320.43) = 1.985% kept T QD LYS+ 66 - HA LYS+ 65 5.17 +/- 0.80 1.164% * 38.5232% (0.67 10.00 5.74 29.57) = 1.793% kept T HD2 LYS+ 121 - HA LYS+ 65 16.23 +/- 1.94 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.55 +/- 1.05 0.004% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 11.81 +/- 1.10 0.007% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.27 +/- 0.45 0.005% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.75 +/- 0.89 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.93 +/- 0.63 0.001% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.86 +/- 1.26 0.004% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.14 +/- 0.54 0.028% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.18 +/- 0.93 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.70 +/- 0.63 0.006% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.62 +/- 0.83 0.001% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.33 +/- 0.35 0.002% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.70 +/- 0.86 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.46 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.86 +/- 0.54 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 21.99 +/- 0.43 0.000% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.918, support = 5.25, residual support = 162.5: * O T HG3 LYS+ 65 - HA LYS+ 65 2.90 +/- 0.61 81.050% * 94.0974% (0.92 10.00 5.27 163.32) = 99.485% kept T HD3 LYS+ 121 - HA LYS+ 121 4.17 +/- 0.57 18.779% * 2.1015% (0.02 10.00 6.73 320.43) = 0.515% HB VAL 42 - HA LYS+ 65 10.95 +/- 0.54 0.040% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 11.45 +/- 0.32 0.029% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.13 +/- 1.25 0.003% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.48 +/- 0.69 0.008% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.63 +/- 0.44 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 14.77 +/- 1.51 0.006% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.47 +/- 1.99 0.003% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.89 +/- 1.48 0.006% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 23.80 +/- 1.03 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.54 +/- 0.76 0.002% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.81 +/- 0.52 0.009% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.14 +/- 0.71 0.014% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.39 +/- 0.65 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.70 +/- 0.75 0.001% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 12.38 +/- 0.49 0.019% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.82 +/- 0.56 0.002% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.28 +/- 1.20 0.001% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 16.00 +/- 0.36 0.004% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 18.21 +/- 0.89 0.002% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 13.63 +/- 0.82 0.012% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 19.18 +/- 0.77 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 23.77 +/- 0.55 0.000% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 17.80 +/- 0.37 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.88 +/- 1.77 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.40 +/- 0.47 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 25.22 +/- 1.04 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.04 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.788, support = 5.34, residual support = 189.2: * T QD LYS+ 65 - HA LYS+ 65 3.24 +/- 0.51 35.899% * 86.8789% (0.92 10.00 4.75 163.32) = 83.550% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.86 +/- 0.08 62.765% * 9.7826% (0.10 10.00 8.33 320.43) = 16.448% kept T HB2 LEU 123 - HA LYS+ 121 5.63 +/- 0.40 1.265% * 0.0334% (0.04 10.00 0.02 2.29) = 0.001% T QD LYS+ 38 - HA LYS+ 65 17.92 +/- 4.04 0.011% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.49 +/- 0.71 0.003% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.41 +/- 0.82 0.006% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.04 +/- 1.04 0.013% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.74 +/- 0.30 0.022% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 13.84 +/- 1.10 0.005% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.46 +/- 0.76 0.002% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.30 +/- 0.66 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.27 +/- 1.41 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.64 +/- 0.68 0.002% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.38 +/- 0.42 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.25 +/- 0.80 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.48 +/- 0.75 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.56 +/- 0.72 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 27.20 +/- 1.40 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.40 +/- 0.31 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.76 +/- 0.60 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.13 +/- 0.43 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 28.01 +/- 2.94 0.000% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 163.3: * T QE LYS+ 65 - HA LYS+ 65 4.35 +/- 0.18 99.859% * 97.2340% (0.92 10.00 4.75 163.32) = 99.999% kept T QE LYS+ 33 - HA LYS+ 65 15.66 +/- 2.12 0.070% * 0.8720% (0.83 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA LYS+ 65 21.21 +/- 1.06 0.008% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.31 +/- 0.68 0.004% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.92 +/- 1.13 0.033% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.23 +/- 1.73 0.009% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.17 +/- 0.71 0.004% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 31.57 +/- 1.19 0.001% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 21.46 +/- 1.32 0.008% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 26.34 +/- 0.90 0.002% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 30.65 +/- 2.95 0.001% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.53 +/- 0.57 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.29 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 = 6.6, residual support = 163.3: * O T HA LYS+ 65 - QB LYS+ 65 2.44 +/- 0.09 99.853% * 98.7802% (0.92 10.00 6.60 163.32) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 7.68 +/- 0.79 0.127% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.16 +/- 0.65 0.003% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 11.27 +/- 0.60 0.011% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.31 +/- 0.50 0.003% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.11 +/- 0.40 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 18.68 +/- 0.68 0.001% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 17.78 +/- 0.47 0.001% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 17.72 +/- 0.37 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 26.33 +/- 0.53 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.10 +/- 0.67 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 28.72 +/- 0.41 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.958, support = 5.77, residual support = 142.6: * O T HG2 LYS+ 65 - QB LYS+ 65 2.41 +/- 0.15 79.842% * 57.5064% (1.00 10.00 5.83 163.32) = 84.525% kept T QD LYS+ 66 - QB LYS+ 65 3.62 +/- 0.92 20.130% * 41.7582% (0.73 10.00 5.42 29.57) = 15.475% kept T HD2 LYS+ 121 - QB LYS+ 65 13.87 +/- 1.60 0.003% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.51 +/- 0.41 0.007% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.17 +/- 0.80 0.009% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.34 +/- 0.55 0.001% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.70 +/- 0.94 0.004% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.69 +/- 0.73 0.002% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.31 +/- 0.59 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.38 +/- 0.45 0.001% * 0.0101% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 5.37, residual support = 163.3: * O T QD LYS+ 65 - QB LYS+ 65 2.12 +/- 0.12 99.957% * 97.4795% (1.00 10.00 5.37 163.32) = 100.000% kept T QD LYS+ 38 - QB LYS+ 65 17.54 +/- 3.43 0.001% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 65 8.40 +/- 0.31 0.028% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 10.93 +/- 0.77 0.006% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 16.33 +/- 0.62 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.12 +/- 0.84 0.006% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 13.23 +/- 0.65 0.002% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.55 +/- 0.50 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.40 +/- 0.49 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.51 +/- 0.71 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 24.32 +/- 1.22 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 163.3: * T QE LYS+ 65 - QB LYS+ 65 3.11 +/- 0.61 99.986% * 98.8300% (1.00 10.00 5.37 163.32) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.81 +/- 1.82 0.010% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.14 +/- 0.47 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.59 +/- 0.83 0.002% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 21.46 +/- 0.69 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 28.05 +/- 1.00 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 5.30 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 = 163.3: * O T HA LYS+ 65 - HG2 LYS+ 65 2.78 +/- 0.59 99.664% * 97.8884% (0.92 10.00 5.27 163.32) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 7.90 +/- 1.01 0.300% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% T HA ALA 120 - HG2 LYS+ 65 14.27 +/- 1.15 0.020% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.18 +/- 0.93 0.005% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.68 +/- 0.92 0.002% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 17.11 +/- 0.84 0.004% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.84 +/- 1.03 0.001% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 19.39 +/- 0.87 0.001% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.28 +/- 0.86 0.002% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 28.56 +/- 0.99 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.82 +/- 1.11 0.001% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 31.33 +/- 1.06 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.997, support = 5.81, residual support = 162.8: * O T QB LYS+ 65 - HG2 LYS+ 65 2.41 +/- 0.15 99.272% * 63.6862% (1.00 10.00 5.83 163.32) = 99.671% kept T QB LYS+ 66 - HG2 LYS+ 65 6.34 +/- 0.79 0.578% * 36.0562% (0.57 10.00 4.36 29.57) = 0.329% HB3 GLN 17 - HG2 LYS+ 65 8.00 +/- 1.36 0.144% * 0.0386% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.92 +/- 1.08 0.004% * 0.0635% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 18.39 +/- 1.03 0.001% * 0.0532% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 17.34 +/- 0.87 0.001% * 0.0239% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 21.31 +/- 0.86 0.000% * 0.0624% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 20.87 +/- 0.74 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 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 = 163.3: * O T QD LYS+ 65 - HG2 LYS+ 65 2.32 +/- 0.08 99.947% * 96.4735% (1.00 10.00 4.44 163.32) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 10.95 +/- 1.61 0.012% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 19.56 +/- 4.21 0.002% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 15.97 +/- 0.87 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 9.01 +/- 0.73 0.034% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 14.16 +/- 1.39 0.003% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.23 +/- 0.62 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 23.44 +/- 0.74 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 22.48 +/- 0.91 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 18.05 +/- 1.04 0.000% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 26.26 +/- 1.34 0.000% * 0.0956% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 163.3: * O T QE LYS+ 65 - HG2 LYS+ 65 2.59 +/- 0.20 99.997% * 98.8300% (1.00 10.00 4.44 163.32) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.78 +/- 1.91 0.002% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.62 +/- 1.12 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.48 +/- 1.28 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 22.72 +/- 1.06 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 30.59 +/- 1.17 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 163.3: * T HA LYS+ 65 - QD LYS+ 65 3.24 +/- 0.51 97.127% * 96.9449% (0.92 10.00 4.75 163.32) = 99.999% kept HA2 GLY 16 - QD LYS+ 65 7.60 +/- 1.11 0.867% * 0.1014% (0.97 1.00 0.02 0.02) = 0.001% HA2 GLY 16 - QD LYS+ 38 14.97 +/- 4.27 0.499% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 17.92 +/- 4.04 0.046% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 16.46 +/- 0.76 0.008% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 13.84 +/- 1.10 0.025% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 13.51 +/- 0.87 0.031% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 8.79 +/- 0.59 0.375% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 8.33 +/- 0.96 0.597% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.64 +/- 0.68 0.008% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.25 +/- 0.80 0.009% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 17.27 +/- 1.41 0.006% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 10.02 +/- 0.46 0.161% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 13.02 +/- 0.55 0.032% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.59 +/- 0.78 0.004% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.30 +/- 0.66 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.36 +/- 0.80 0.005% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.28 +/- 0.63 0.028% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 17.92 +/- 0.88 0.006% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.23 +/- 0.80 0.010% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.18 +/- 0.84 0.005% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.38 +/- 0.42 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.75 +/- 1.65 0.029% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 17.20 +/- 0.48 0.006% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.67 +/- 0.89 0.016% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.48 +/- 0.75 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 17.78 +/- 1.01 0.005% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.39 +/- 0.87 0.008% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 14.19 +/- 0.91 0.019% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 14.99 +/- 1.18 0.015% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 17.40 +/- 1.03 0.006% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 16.86 +/- 0.83 0.007% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.12 +/- 0.84 0.009% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 19.32 +/- 2.10 0.004% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 19.57 +/- 0.95 0.003% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 26.77 +/- 0.81 0.000% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 21.89 +/- 1.18 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.38 +/- 0.91 0.003% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 22.15 +/- 1.19 0.001% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.99 +/- 1.12 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 24.92 +/- 2.93 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 21.64 +/- 1.99 0.002% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 22.69 +/- 1.19 0.001% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 19.93 +/- 1.51 0.003% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 25.87 +/- 0.81 0.001% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.22 +/- 1.20 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 21.35 +/- 0.89 0.002% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 28.56 +/- 0.76 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.13 +/- 2.50 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 28.80 +/- 3.05 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 27.86 +/- 1.11 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 29.32 +/- 0.85 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.33 +/- 0.99 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 21.93 +/- 0.96 0.001% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.19 +/- 0.89 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 29.12 +/- 2.97 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 31.28 +/- 3.24 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 28.37 +/- 2.00 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 30.46 +/- 1.10 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 33.45 +/- 2.40 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.07 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.881, support = 5.27, residual support = 162.8: * O T QB LYS+ 65 - QD LYS+ 65 2.12 +/- 0.12 56.612% * 77.3143% (1.00 10.00 5.37 163.32) = 84.146% kept O T QB LYS+ 102 - QD LYS+ 102 2.27 +/- 0.36 43.053% * 19.1545% (0.25 10.00 4.75 159.99) = 15.854% kept QB LYS+ 66 - QD LYS+ 65 6.35 +/- 0.37 0.081% * 0.0438% (0.57 1.00 0.02 29.57) = 0.000% HB3 GLN 17 - QD LYS+ 65 7.82 +/- 1.18 0.034% * 0.0469% (0.61 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 38 9.80 +/- 1.80 0.010% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 10.08 +/- 2.69 0.087% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.13 +/- 0.71 0.010% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.23 +/- 1.31 0.007% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.75 +/- 0.71 0.083% * 0.0049% (0.06 1.00 0.02 22.33) = 0.000% T HB VAL 41 - QD LYS+ 38 10.06 +/- 0.96 0.006% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 9.44 +/- 0.73 0.008% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.69 +/- 0.94 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 17.54 +/- 3.43 0.001% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.26 +/- 0.82 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.51 +/- 0.79 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 14.14 +/- 0.96 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 17.28 +/- 4.35 0.002% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.72 +/- 0.90 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.40 +/- 0.49 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.55 +/- 0.50 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.51 +/- 0.71 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.42 +/- 1.05 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.61 +/- 1.00 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 15.51 +/- 2.81 0.001% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 13.47 +/- 0.64 0.001% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 25.80 +/- 2.44 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.67 +/- 0.70 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.57 +/- 1.36 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.01 +/- 1.21 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.47 +/- 0.70 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 19.12 +/- 0.81 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.32 +/- 1.00 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 18.16 +/- 0.99 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 23.98 +/- 0.90 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.37 +/- 0.86 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 18.65 +/- 0.79 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 23.85 +/- 0.82 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.44 +/- 1.44 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 28.26 +/- 0.67 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 27.59 +/- 0.86 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 0.991, support = 4.4, residual support = 161.9: * O T HG2 LYS+ 65 - QD LYS+ 65 2.32 +/- 0.08 86.910% * 56.2251% (1.00 10.00 4.44 163.32) = 99.119% kept T QD LYS+ 66 - QD LYS+ 65 5.22 +/- 0.81 1.063% * 40.8278% (0.73 10.00 4.43 29.57) = 0.880% O HB3 LYS+ 111 - HD3 LYS+ 111 3.79 +/- 0.17 4.800% * 0.0024% (0.04 1.00 0.02 315.70) = 0.000% O HB3 LYS+ 111 - HD2 LYS+ 111 3.61 +/- 0.31 6.920% * 0.0015% (0.03 1.00 0.02 315.70) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.68 +/- 0.85 0.006% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.37 +/- 1.27 0.008% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 16.18 +/- 1.80 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 7.05 +/- 0.80 0.167% * 0.0035% (0.06 1.00 0.02 0.10) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.65 +/- 1.05 0.002% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 13.97 +/- 0.96 0.002% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.12 +/- 1.68 0.079% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 19.56 +/- 4.21 0.002% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 12.47 +/- 1.12 0.004% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 15.98 +/- 0.70 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 17.37 +/- 2.95 0.001% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 19.14 +/- 3.49 0.001% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.78 +/- 2.28 0.001% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 15.41 +/- 0.86 0.001% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.58 +/- 0.95 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.44 +/- 1.20 0.008% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 19.91 +/- 0.66 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.23 +/- 1.31 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 14.96 +/- 2.00 0.002% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 16.27 +/- 1.49 0.001% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.42 +/- 1.13 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 13.64 +/- 1.21 0.002% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 11.20 +/- 0.78 0.008% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.77 +/- 0.79 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.23 +/- 0.62 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 23.44 +/- 0.74 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 22.48 +/- 0.91 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 17.37 +/- 1.04 0.001% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 21.14 +/- 3.72 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 19.93 +/- 1.15 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.36 +/- 0.77 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.13 +/- 0.88 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 22.10 +/- 0.88 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.30 +/- 0.94 0.001% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.95 +/- 0.70 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 19.29 +/- 1.33 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 23.57 +/- 0.65 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 21.37 +/- 0.85 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 18.81 +/- 1.06 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 19.83 +/- 0.91 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 23.56 +/- 0.61 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 19.96 +/- 0.83 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 19.43 +/- 1.15 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 22.96 +/- 0.84 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.77 +/- 0.84 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 24.82 +/- 1.80 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 163.3: * O T QE LYS+ 65 - QD LYS+ 65 2.11 +/- 0.02 99.939% * 97.0780% (1.00 10.00 4.00 163.32) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 9.76 +/- 1.18 0.014% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 16.16 +/- 1.75 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.98 +/- 0.57 0.038% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 19.30 +/- 3.63 0.001% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 16.00 +/- 1.04 0.001% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.68 +/- 1.47 0.005% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.80 +/- 1.02 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.86 +/- 1.15 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.60 +/- 0.77 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 17.15 +/- 1.47 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 16.37 +/- 0.88 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.78 +/- 0.92 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.71 +/- 1.24 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.39 +/- 1.17 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 21.53 +/- 0.78 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.22 +/- 2.63 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.30 +/- 1.11 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 24.12 +/- 3.73 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 28.88 +/- 1.10 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.02 +/- 2.57 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.63 +/- 1.11 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 28.34 +/- 1.01 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 22.64 +/- 1.20 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 29.67 +/- 3.49 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 28.67 +/- 0.91 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 26.73 +/- 1.11 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.26 +/- 1.46 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.19 +/- 2.78 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 29.50 +/- 1.31 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.91, support = 4.73, residual support = 160.9: * T HA LYS+ 65 - QE LYS+ 65 4.35 +/- 0.18 84.149% * 88.0388% (0.92 10.00 4.75 163.32) = 98.367% kept T HA GLN 32 - QE LYS+ 33 6.90 +/- 1.30 12.647% * 9.7024% (0.10 10.00 3.59 13.25) = 1.629% kept HA2 GLY 16 - QE LYS+ 65 8.49 +/- 1.10 2.339% * 0.0920% (0.97 1.00 0.02 0.02) = 0.003% T HA LYS+ 65 - QE LYS+ 33 15.66 +/- 2.12 0.062% * 0.4526% (0.47 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 11.72 +/- 1.92 0.511% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.92 +/- 1.13 0.027% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 13.95 +/- 1.31 0.094% * 0.0902% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.23 +/- 1.73 0.007% * 0.2776% (0.29 10.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 17.86 +/- 1.31 0.019% * 0.0729% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 17.06 +/- 1.20 0.026% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.01 +/- 1.14 0.018% * 0.0617% (0.65 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.34 +/- 0.92 0.005% * 0.1887% (0.20 10.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.33 +/- 1.01 0.033% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.41 +/- 1.14 0.023% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.33 +/- 1.17 0.012% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 22.09 +/- 2.02 0.006% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 22.08 +/- 1.57 0.005% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 26.19 +/- 1.32 0.002% * 0.0920% (0.97 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 24.78 +/- 2.59 0.003% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.29 +/- 1.35 0.005% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.50 +/- 1.31 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.43 +/- 1.38 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 28.64 +/- 1.38 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 29.54 +/- 2.21 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.02 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 163.3: * T QB LYS+ 65 - QE LYS+ 65 3.11 +/- 0.61 96.478% * 98.8024% (1.00 10.00 5.37 163.32) = 99.998% kept QB LYS+ 66 - QE LYS+ 65 6.97 +/- 0.90 1.523% * 0.0559% (0.57 1.00 0.02 29.57) = 0.001% HB3 GLN 17 - QE LYS+ 65 8.18 +/- 1.29 0.775% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 33 7.60 +/- 1.11 0.831% * 0.0507% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 33 9.70 +/- 1.54 0.247% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.81 +/- 1.82 0.009% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 11.64 +/- 1.78 0.077% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.52 +/- 0.90 0.015% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.80 +/- 1.04 0.013% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 17.15 +/- 1.30 0.005% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.84 +/- 2.01 0.010% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 17.58 +/- 0.79 0.004% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 20.92 +/- 0.82 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.49 +/- 0.74 0.009% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 20.68 +/- 0.76 0.002% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.80 +/- 1.14 0.001% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.02 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 0.995, support = 4.41, residual support = 162.5: * O T HG2 LYS+ 65 - QE LYS+ 65 2.59 +/- 0.20 96.416% * 84.9744% (1.00 10.00 4.44 163.32) = 99.472% kept QD LYS+ 66 - QE LYS+ 65 5.83 +/- 1.31 3.093% * 14.0594% (0.73 1.00 4.56 29.57) = 0.528% QG2 THR 26 - QE LYS+ 33 8.09 +/- 1.79 0.384% * 0.0433% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.34 +/- 1.33 0.020% * 0.0710% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.78 +/- 1.91 0.002% * 0.4368% (0.51 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 10.84 +/- 1.76 0.032% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.17 +/- 1.75 0.028% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 13.55 +/- 1.41 0.007% * 0.0365% (0.43 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 15.31 +/- 1.14 0.003% * 0.0842% (0.99 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 16.46 +/- 1.89 0.002% * 0.0842% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 15.03 +/- 1.03 0.003% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.28 +/- 1.99 0.002% * 0.0317% (0.37 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 16.39 +/- 1.02 0.002% * 0.0212% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 15.41 +/- 1.34 0.003% * 0.0109% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 20.87 +/- 2.28 0.000% * 0.0433% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 18.82 +/- 0.80 0.001% * 0.0212% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.27 +/- 1.47 0.002% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 18.85 +/- 0.98 0.001% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 19.68 +/- 1.73 0.001% * 0.0109% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.22 +/- 1.16 0.000% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 163.3: * O T QD LYS+ 65 - QE LYS+ 65 2.11 +/- 0.02 99.928% * 96.2302% (1.00 10.00 4.00 163.32) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 9.76 +/- 1.18 0.014% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 7.99 +/- 0.96 0.044% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 19.30 +/- 3.63 0.001% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 10.90 +/- 1.65 0.007% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 16.16 +/- 1.75 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 16.00 +/- 1.04 0.001% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.87 +/- 1.02 0.001% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 13.85 +/- 1.41 0.002% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.60 +/- 0.77 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.96 +/- 1.45 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.80 +/- 1.02 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.86 +/- 1.15 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.69 +/- 1.32 0.000% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.37 +/- 1.59 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 22.39 +/- 2.73 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 24.50 +/- 1.01 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.10 +/- 1.35 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.39 +/- 1.17 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 21.86 +/- 2.15 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.30 +/- 1.11 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.88 +/- 1.16 0.000% * 0.0186% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 112.7: * O T QB LYS+ 66 - HA LYS+ 66 2.42 +/- 0.05 95.980% * 98.9428% (1.00 10.00 4.98 112.67) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.18 +/- 0.24 3.844% * 0.0560% (0.57 1.00 0.02 29.57) = 0.002% HG LEU 123 - HA LYS+ 66 8.02 +/- 1.12 0.172% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 14.14 +/- 0.29 0.002% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.81 +/- 1.03 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 17.01 +/- 0.43 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.16 +/- 0.88 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 20.06 +/- 0.52 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.99 +/- 0.73 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.7: * O T QG LYS+ 66 - HA LYS+ 66 2.50 +/- 0.24 98.049% * 98.9829% (1.00 10.00 4.31 112.67) = 99.994% kept T HG LEU 67 - HA LYS+ 66 5.46 +/- 0.90 1.296% * 0.3715% (0.38 10.00 0.02 10.70) = 0.005% HB3 LEU 67 - HA LYS+ 66 6.16 +/- 0.29 0.544% * 0.0936% (0.95 1.00 0.02 10.70) = 0.001% QB ALA 61 - HA LYS+ 66 8.20 +/- 0.33 0.093% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.35 +/- 0.73 0.008% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.50 +/- 0.99 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.75 +/- 0.99 0.003% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 16.49 +/- 0.50 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 17.12 +/- 0.54 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 22.34 +/- 1.05 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 27.43 +/- 2.45 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 28.41 +/- 1.82 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 112.7: * T QD LYS+ 66 - HA LYS+ 66 2.47 +/- 0.39 99.312% * 98.7926% (1.00 10.00 4.48 112.67) = 99.999% kept HG2 LYS+ 65 - HA LYS+ 66 6.32 +/- 0.78 0.670% * 0.0717% (0.73 1.00 0.02 29.57) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 13.96 +/- 1.79 0.005% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 13.33 +/- 0.93 0.006% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.14 +/- 0.66 0.002% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 15.89 +/- 0.86 0.002% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.74 +/- 0.41 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.62 +/- 0.46 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.56 +/- 0.79 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 3.91, residual support = 112.7: * T QE LYS+ 66 - HA LYS+ 66 3.84 +/- 0.50 99.607% * 99.6609% (1.00 10.00 3.91 112.67) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.11 +/- 0.66 0.388% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 24.06 +/- 0.44 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.59 +/- 1.06 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 112.7: * O T HA LYS+ 66 - QB LYS+ 66 2.42 +/- 0.05 99.932% * 99.9488% (1.00 10.00 4.98 112.67) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.35 +/- 0.67 0.068% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.37 +/- 0.82 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 26.40 +/- 0.94 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 4.31, residual support = 110.3: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 93.477% * 71.9610% (1.00 10.00 4.31 112.67) = 97.684% kept T HG LEU 67 - QB LYS+ 66 4.21 +/- 1.29 5.904% * 27.0078% (0.38 10.00 4.45 10.70) = 2.316% kept HB3 LEU 67 - QB LYS+ 66 5.15 +/- 0.59 0.535% * 0.0681% (0.95 1.00 0.02 10.70) = 0.001% QB ALA 61 - QB LYS+ 66 6.93 +/- 0.37 0.068% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.00 +/- 0.75 0.008% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 11.08 +/- 0.97 0.004% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 18.58 +/- 1.05 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 14.19 +/- 0.62 0.001% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.35 +/- 0.94 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.83 +/- 0.58 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 23.55 +/- 2.45 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 24.35 +/- 1.86 0.000% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.47, residual support = 112.7: * O T QD LYS+ 66 - QB LYS+ 66 2.32 +/- 0.18 99.213% * 98.1588% (1.00 10.00 4.47 112.67) = 99.994% kept T HG2 LYS+ 65 - QB LYS+ 66 6.34 +/- 0.79 0.728% * 0.7128% (0.73 10.00 0.02 29.57) = 0.005% T HD2 LYS+ 121 - QB LYS+ 66 10.24 +/- 1.60 0.027% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 9.79 +/- 0.88 0.021% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 12.91 +/- 0.73 0.004% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.66 +/- 0.70 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.75 +/- 0.41 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 16.21 +/- 0.81 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.62 +/- 0.36 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 112.7: * T QE LYS+ 66 - QB LYS+ 66 3.03 +/- 0.70 99.822% * 99.6609% (1.00 10.00 3.87 112.67) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.70 +/- 0.54 0.174% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.89 +/- 0.49 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.92 +/- 0.93 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.7: * O T HA LYS+ 66 - QG LYS+ 66 2.50 +/- 0.24 91.744% * 99.8680% (1.00 10.00 4.31 112.67) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.46 +/- 0.90 1.193% * 0.0769% (0.08 10.00 0.02 10.70) = 0.001% HA1 GLY 16 - HG LEU 67 7.42 +/- 2.08 7.005% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 9.05 +/- 0.77 0.057% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 22.03 +/- 0.76 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.78 +/- 1.45 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 26.94 +/- 1.19 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 28.50 +/- 0.97 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.99, support = 4.27, residual support = 111.6: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 88.125% * 84.5233% (1.00 10.00 4.31 112.67) = 99.036% kept QB LYS+ 65 - QG LYS+ 66 3.61 +/- 0.70 5.298% * 13.6129% (0.57 1.00 5.69 29.57) = 0.959% T QB LYS+ 66 - HG LEU 67 4.21 +/- 1.29 5.698% * 0.0651% (0.08 10.00 0.02 10.70) = 0.005% HG LEU 123 - QG LYS+ 66 5.51 +/- 1.05 0.756% * 0.0479% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 16.01 +/- 0.53 0.000% * 0.7996% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.21 +/- 1.11 0.069% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 8.20 +/- 1.86 0.043% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.41 +/- 1.01 0.000% * 0.5806% (0.69 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 12.60 +/- 0.89 0.002% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.83 +/- 0.37 0.001% * 0.0445% (0.53 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 14.91 +/- 1.71 0.001% * 0.0447% (0.05 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 10.24 +/- 0.75 0.007% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 17.29 +/- 0.95 0.000% * 0.0758% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 17.94 +/- 0.83 0.000% * 0.0706% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 18.76 +/- 1.19 0.000% * 0.0479% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 15.51 +/- 1.39 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 19.64 +/- 1.15 0.000% * 0.0058% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.16 +/- 1.50 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 4.16, residual support = 112.7: * O T QD LYS+ 66 - QG LYS+ 66 2.09 +/- 0.03 94.362% * 98.6006% (1.00 10.00 4.16 112.67) = 99.996% kept HG2 LYS+ 65 - QG LYS+ 66 5.75 +/- 1.44 5.332% * 0.0716% (0.73 1.00 0.02 29.57) = 0.004% T QD LYS+ 66 - HG LEU 67 6.35 +/- 1.04 0.231% * 0.0759% (0.08 10.00 0.02 10.70) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 11.24 +/- 1.67 0.006% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 11.24 +/- 3.22 0.015% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 11.00 +/- 1.09 0.006% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 8.95 +/- 1.38 0.024% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 10.19 +/- 2.27 0.013% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 14.00 +/- 0.94 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 14.62 +/- 0.88 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 14.32 +/- 0.80 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.30 +/- 1.25 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 11.51 +/- 1.97 0.005% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.57 +/- 1.09 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.41 +/- 0.66 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 14.98 +/- 1.44 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 16.44 +/- 1.02 0.000% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 18.80 +/- 1.61 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 112.7: * O T QE LYS+ 66 - QG LYS+ 66 2.19 +/- 0.13 99.807% * 99.5585% (1.00 10.00 3.54 112.67) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.24 +/- 0.95 0.105% * 0.0766% (0.08 10.00 0.02 10.70) = 0.000% HB2 ASN 69 - QG LYS+ 66 11.16 +/- 0.80 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.75 +/- 0.90 0.081% * 0.0024% (0.02 1.00 0.02 3.03) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 21.35 +/- 0.88 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.59 +/- 0.86 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.27 +/- 1.43 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 22.43 +/- 0.93 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% Distance limit 4.19 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 = 4.48, residual support = 112.7: * T HA LYS+ 66 - QD LYS+ 66 2.47 +/- 0.39 99.918% * 99.8184% (1.00 10.00 4.48 112.67) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 9.06 +/- 0.98 0.075% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 13.96 +/- 1.79 0.005% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.37 +/- 0.89 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 17.86 +/- 2.19 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 27.48 +/- 1.43 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.80 +/- 1.90 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 27.96 +/- 1.92 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.82, 1.51, 29.56 ppm): 18 chemical-shift based assignments, quality = 0.957, support = 4.57, residual support = 104.4: * O T QB LYS+ 66 - QD LYS+ 66 2.32 +/- 0.18 83.222% * 63.5425% (1.00 10.00 4.47 112.67) = 89.996% kept T QB LYS+ 65 - QD LYS+ 66 3.62 +/- 0.92 16.339% * 35.9749% (0.57 10.00 5.42 29.57) = 10.004% kept HG LEU 123 - QD LYS+ 66 6.40 +/- 1.02 0.337% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 10.24 +/- 1.60 0.023% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 8.23 +/- 0.81 0.056% * 0.0045% (0.07 1.00 0.02 2.29) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 13.87 +/- 1.60 0.003% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.31 +/- 0.58 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.62 +/- 0.68 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.30 +/- 1.04 0.006% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.16 +/- 0.71 0.005% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 17.98 +/- 1.32 0.000% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 14.63 +/- 1.99 0.003% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.08 +/- 0.97 0.000% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 18.76 +/- 0.85 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 19.35 +/- 1.47 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 15.62 +/- 2.07 0.002% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.15 +/- 0.63 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 19.08 +/- 1.14 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.73 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 = 4.16, residual support = 112.7: * O T QG LYS+ 66 - QD LYS+ 66 2.09 +/- 0.03 99.495% * 98.6304% (1.00 10.00 4.16 112.67) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.35 +/- 1.04 0.237% * 0.3702% (0.38 10.00 0.02 10.70) = 0.001% QB ALA 61 - QD LYS+ 66 6.75 +/- 0.88 0.136% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.37 +/- 0.36 0.055% * 0.0933% (0.95 1.00 0.02 10.70) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 8.94 +/- 0.55 0.018% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.53 +/- 1.83 0.014% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 11.24 +/- 3.22 0.017% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 11.24 +/- 1.67 0.006% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 12.25 +/- 1.50 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.44 +/- 0.71 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 11.75 +/- 2.35 0.008% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.45 +/- 1.01 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 14.49 +/- 1.12 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.97 +/- 0.98 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 13.22 +/- 1.29 0.002% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.11 +/- 0.42 0.002% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 14.66 +/- 1.73 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.10 +/- 0.96 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.07 +/- 2.06 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 24.97 +/- 2.01 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 20.08 +/- 2.34 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 25.68 +/- 1.50 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 24.66 +/- 4.24 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 25.32 +/- 3.43 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.55, residual support = 112.7: * O T QE LYS+ 66 - QD LYS+ 66 2.09 +/- 0.03 99.990% * 99.4957% (1.00 10.00 3.55 112.67) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 11.98 +/- 1.71 0.004% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 11.27 +/- 0.57 0.004% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 21.79 +/- 1.05 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.05 +/- 0.94 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 16.70 +/- 1.97 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 24.47 +/- 1.46 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 22.01 +/- 2.02 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 3.91, residual support = 112.7: * T HA LYS+ 66 - QE LYS+ 66 3.84 +/- 0.50 98.697% * 99.7309% (1.00 10.00 3.91 112.67) = 100.000% kept HA1 GLY 16 - QE LYS+ 66 10.48 +/- 0.81 0.318% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASP- 76 8.77 +/- 0.46 0.974% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 24.06 +/- 0.44 0.002% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.41 +/- 1.11 0.002% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 28.20 +/- 1.27 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.92 +/- 0.53 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 26.03 +/- 1.02 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.42 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 = 0.982, support = 3.91, residual support = 109.2: * T QB LYS+ 66 - QE LYS+ 66 3.03 +/- 0.70 72.368% * 87.1607% (1.00 10.00 3.87 112.67) = 95.791% kept QB LYS+ 65 - QE LYS+ 66 4.75 +/- 1.15 22.852% * 12.1189% (0.57 1.00 4.91 29.57) = 4.206% kept HG LEU 123 - QE LYS+ 66 5.73 +/- 1.55 4.738% * 0.0493% (0.57 1.00 0.02 0.02) = 0.004% HB2 LEU 71 - QE LYS+ 66 15.41 +/- 0.45 0.005% * 0.0459% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.73 +/- 0.81 0.012% * 0.0163% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 17.47 +/- 0.55 0.002% * 0.0825% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 18.22 +/- 0.99 0.002% * 0.0782% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.89 +/- 0.49 0.001% * 0.1812% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.39 +/- 0.96 0.002% * 0.0599% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 19.26 +/- 0.85 0.001% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 19.54 +/- 1.35 0.002% * 0.0493% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 14.54 +/- 0.66 0.008% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 18.22 +/- 0.68 0.002% * 0.0171% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.36 +/- 0.48 0.003% * 0.0095% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.64 +/- 0.53 0.002% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 20.04 +/- 0.69 0.001% * 0.0151% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 23.39 +/- 0.57 0.000% * 0.0124% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 26.21 +/- 1.21 0.000% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.14 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 = 3.54, residual support = 112.7: * O T QG LYS+ 66 - QE LYS+ 66 2.19 +/- 0.13 99.645% * 98.5716% (1.00 10.00 3.54 112.67) = 99.999% kept T HG LEU 67 - QE LYS+ 66 7.24 +/- 0.95 0.105% * 0.3700% (0.38 10.00 0.02 10.70) = 0.000% QB ALA 61 - QE LYS+ 66 7.38 +/- 0.90 0.107% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.31 +/- 0.81 0.046% * 0.0932% (0.95 1.00 0.02 10.70) = 0.000% HG LEU 80 - HB2 ASP- 76 8.42 +/- 0.43 0.034% * 0.0133% (0.13 1.00 0.02 0.93) = 0.000% HB3 LEU 115 - QE LYS+ 66 12.24 +/- 1.07 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 8.17 +/- 0.43 0.043% * 0.0036% (0.04 1.00 0.02 0.93) = 0.000% HG LEU 40 - QE LYS+ 66 13.12 +/- 1.02 0.003% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.54 +/- 0.69 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.42 +/- 0.96 0.004% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 17.09 +/- 0.68 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 15.87 +/- 1.02 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 12.88 +/- 0.64 0.003% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.68 +/- 0.60 0.002% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 21.35 +/- 0.88 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.48 +/- 0.66 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.45 +/- 1.43 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 22.43 +/- 0.93 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.48 +/- 0.52 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 25.80 +/- 2.15 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.57 +/- 1.01 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 21.02 +/- 1.21 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 26.48 +/- 1.58 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 26.84 +/- 0.65 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.55, residual support = 112.7: * O T QD LYS+ 66 - QE LYS+ 66 2.09 +/- 0.03 99.695% * 98.3437% (1.00 10.00 3.55 112.67) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.09 +/- 1.42 0.222% * 0.0714% (0.73 1.00 0.02 29.57) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 11.98 +/- 1.71 0.004% * 0.7875% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 8.56 +/- 0.99 0.033% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 11.79 +/- 1.19 0.004% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 9.06 +/- 0.92 0.018% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.72 +/- 0.41 0.020% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.76 +/- 1.09 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.39 +/- 1.20 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.84 +/- 0.82 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 17.32 +/- 1.10 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 21.79 +/- 1.05 0.000% * 0.2045% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.77 +/- 0.54 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 24.47 +/- 1.46 0.000% * 0.1637% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 19.45 +/- 1.06 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 19.84 +/- 0.53 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.88 +/- 0.60 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.68 +/- 0.66 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.4: * O T HB2 PRO 68 - HA PRO 68 2.73 +/- 0.00 99.994% * 98.6006% (0.84 10.00 2.00 35.41) = 100.000% kept HG3 GLU- 100 - HA PRO 68 14.84 +/- 0.66 0.004% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 22.72 +/- 1.70 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 16.72 +/- 0.83 0.002% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.4: * O T HA PRO 68 - HB2 PRO 68 2.73 +/- 0.00 100.000% * 99.1920% (0.84 10.00 2.00 35.41) = 100.000% kept T HA PRO 68 - HB VAL 24 22.72 +/- 1.70 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HB2 ASN 69 - HA ASN 69 2.52 +/- 0.17 99.747% * 99.7955% (1.00 10.00 3.31 59.82) = 100.000% kept QE LYS+ 33 - HA ASN 69 9.63 +/- 2.76 0.243% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 12.09 +/- 0.71 0.010% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.47 +/- 0.50 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.55 +/- 0.63 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HB3 ASN 69 - HA ASN 69 2.51 +/- 0.10 99.951% * 99.7714% (1.00 10.00 3.00 59.82) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.34 +/- 0.99 0.045% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 14.29 +/- 1.05 0.003% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 21.57 +/- 0.49 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 59.8: * O T HA ASN 69 - HB2 ASN 69 2.52 +/- 0.17 99.997% * 99.8126% (1.00 10.00 3.31 59.82) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.28 +/- 0.57 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.30 +/- 0.64 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 99.7714% (1.00 10.00 3.97 59.82) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.23 +/- 0.80 0.002% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 15.92 +/- 1.07 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 23.12 +/- 0.64 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 59.8: * O T HA ASN 69 - HB3 ASN 69 2.51 +/- 0.10 99.998% * 99.8126% (1.00 10.00 3.00 59.82) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.22 +/- 0.62 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.27 +/- 0.62 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 59.8: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.984% * 99.7955% (1.00 10.00 3.97 59.82) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 10.65 +/- 2.87 0.015% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 12.41 +/- 0.95 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.38 +/- 0.42 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.42 +/- 0.53 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.8: * O T HB VAL 70 - HA VAL 70 2.95 +/- 0.20 92.328% * 97.2460% (1.00 10.00 4.31 81.77) = 99.998% kept T QG GLN 17 - HA VAL 70 9.75 +/- 0.60 0.081% * 0.9639% (0.99 10.00 0.02 0.02) = 0.001% HB2 LYS+ 38 - HA VAL 70 8.45 +/- 2.24 3.988% * 0.0192% (0.20 1.00 0.02 0.02) = 0.001% HB3 ASP- 76 - HA SER 48 5.54 +/- 0.69 3.301% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.05 +/- 1.34 0.215% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 11.45 +/- 0.42 0.029% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 13.24 +/- 3.26 0.021% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 18.59 +/- 0.83 0.002% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 11.68 +/- 0.77 0.027% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 24.76 +/- 1.41 0.000% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.13 +/- 0.75 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 18.36 +/- 3.36 0.002% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.52 +/- 0.49 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 27.49 +/- 2.01 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 18.72 +/- 0.76 0.002% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 18.07 +/- 0.29 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.62 +/- 0.74 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 30.58 +/- 3.99 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 30.68 +/- 4.09 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.14 +/- 1.20 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 30.95 +/- 2.35 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 81.8: * O T QG1 VAL 70 - HA VAL 70 2.40 +/- 0.28 95.400% * 96.9959% (1.00 10.00 4.93 81.77) = 99.995% kept QD1 LEU 71 - HA VAL 70 5.73 +/- 0.78 4.430% * 0.0895% (0.92 1.00 0.02 31.39) = 0.004% T QG1 VAL 18 - HA VAL 70 9.50 +/- 1.21 0.048% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 8.42 +/- 1.02 0.073% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 9.86 +/- 1.18 0.028% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.85 +/- 0.90 0.008% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 11.27 +/- 0.42 0.011% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 17.79 +/- 1.06 0.001% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 20.63 +/- 0.75 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 23.87 +/- 2.03 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.88 +/- 1.04 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 18.64 +/- 2.32 0.001% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 17.56 +/- 1.48 0.001% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.20 +/- 0.88 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 27.09 +/- 1.59 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 26.28 +/- 1.86 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 28.41 +/- 3.45 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.32 +/- 0.42 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.04 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.8: * O T QG2 VAL 70 - HA VAL 70 2.47 +/- 0.10 99.999% * 99.2926% (0.80 10.00 4.00 81.77) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 21.45 +/- 1.96 0.000% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 18.55 +/- 0.47 0.001% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 81.8: * O T HA VAL 70 - HB VAL 70 2.95 +/- 0.20 86.013% * 98.3567% (1.00 10.00 4.31 81.77) = 99.998% kept HA1 GLY 16 - HB VAL 70 6.18 +/- 1.08 1.969% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 17 5.41 +/- 0.59 3.038% * 0.0125% (0.13 1.00 0.02 51.00) = 0.000% HA1 GLY 16 - QG GLN 17 4.40 +/- 0.20 8.474% * 0.0036% (0.04 1.00 0.02 18.26) = 0.000% HA VAL 18 - HB VAL 70 7.72 +/- 0.67 0.343% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 9.75 +/- 0.60 0.074% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 11.36 +/- 0.70 0.030% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.54 +/- 0.69 0.010% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 15.02 +/- 0.64 0.005% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 12.55 +/- 1.31 0.021% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 13.70 +/- 1.31 0.011% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.24 +/- 0.44 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.13 +/- 0.75 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 27.49 +/- 2.01 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 18.59 +/- 0.83 0.002% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.74 +/- 1.59 0.005% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 24.76 +/- 1.41 0.000% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 18.74 +/- 0.84 0.001% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.41, residual support = 81.8: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.048% * 99.3444% (1.00 10.00 5.41 81.77) = 99.999% kept HB3 LEU 63 - HB VAL 70 5.92 +/- 1.06 0.347% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 6.82 +/- 0.54 0.125% * 0.0917% (0.92 1.00 0.02 31.39) = 0.000% QG1 VAL 18 - HB VAL 70 8.30 +/- 1.24 0.053% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG GLN 17 5.83 +/- 0.45 0.269% * 0.0181% (0.18 1.00 0.02 51.00) = 0.000% QD1 LEU 123 - HB VAL 70 8.08 +/- 1.26 0.052% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 8.70 +/- 0.64 0.025% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.91 +/- 1.25 0.068% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.34 +/- 0.74 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 11.03 +/- 0.64 0.006% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.62 +/- 1.36 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 18.71 +/- 0.60 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.8: * O T QG2 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.971% * 99.8146% (0.80 10.00 4.31 81.77) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.38 +/- 0.41 0.029% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.93, residual support = 81.8: * O T HA VAL 70 - QG1 VAL 70 2.40 +/- 0.28 98.741% * 98.1637% (1.00 10.00 4.93 81.77) = 99.997% kept T HA VAL 18 - QG1 VAL 70 8.10 +/- 0.88 0.373% * 0.6743% (0.69 10.00 0.02 0.02) = 0.003% HA1 GLY 16 - QG1 VAL 70 6.24 +/- 0.86 0.835% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 9.38 +/- 0.89 0.032% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.53 +/- 0.64 0.010% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 12.39 +/- 0.51 0.007% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.06 +/- 0.45 0.002% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 23.87 +/- 2.03 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 20.63 +/- 0.75 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.03 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 81.8: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.790% * 98.7774% (1.00 10.00 5.41 81.77) = 100.000% kept T QG GLN 17 - QG1 VAL 70 8.70 +/- 0.64 0.025% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 8.60 +/- 1.81 0.118% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.20 +/- 1.37 0.056% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 9.84 +/- 0.50 0.011% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 18.88 +/- 0.56 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.62 +/- 0.79 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.93, residual support = 81.8: * O T QG2 VAL 70 - QG1 VAL 70 2.08 +/- 0.04 100.000% *100.0000% (0.80 10.00 4.93 81.77) = 100.000% kept Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 81.8: * O T HA VAL 70 - QG2 VAL 70 2.47 +/- 0.10 99.211% * 98.7631% (0.80 10.00 4.00 81.77) = 100.000% kept HA VAL 18 - QG2 VAL 70 6.47 +/- 0.49 0.370% * 0.0678% (0.55 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 6.74 +/- 0.87 0.353% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 9.36 +/- 0.53 0.037% * 0.0481% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.64 +/- 0.44 0.016% * 0.0857% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 12.14 +/- 0.49 0.007% * 0.0988% (0.80 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.26 +/- 0.28 0.004% * 0.0717% (0.58 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 21.45 +/- 1.96 0.000% * 0.5990% (0.49 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 18.55 +/- 0.47 0.001% * 0.2463% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 81.8: * O T HB VAL 70 - QG2 VAL 70 2.13 +/- 0.01 99.797% * 98.7774% (0.80 10.00 4.31 81.77) = 100.000% kept T QG GLN 17 - QG2 VAL 70 8.38 +/- 0.41 0.029% * 0.9790% (0.79 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 7.64 +/- 0.41 0.050% * 0.0755% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 8.88 +/- 1.75 0.088% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.51 +/- 1.01 0.035% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 16.65 +/- 0.42 0.000% * 0.0934% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.32 +/- 0.66 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 81.8: * O T QG1 VAL 70 - QG2 VAL 70 2.08 +/- 0.04 97.470% * 99.6017% (0.80 10.00 4.93 81.77) = 99.998% kept QD1 LEU 71 - QG2 VAL 70 4.86 +/- 0.44 0.870% * 0.0919% (0.74 1.00 0.02 31.39) = 0.001% HB3 LEU 63 - QG2 VAL 70 4.63 +/- 0.88 1.357% * 0.0564% (0.45 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QG2 VAL 70 6.75 +/- 1.20 0.178% * 0.0976% (0.78 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 7.04 +/- 1.00 0.096% * 0.0919% (0.74 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 8.08 +/- 0.37 0.030% * 0.0604% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 63.87 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.64) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 125.7: * O T HB2 LEU 71 - HA LEU 71 2.97 +/- 0.05 99.073% * 99.5520% (1.00 10.00 5.31 125.72) = 100.000% kept HB VAL 41 - HA LEU 71 7.37 +/- 0.84 0.558% * 0.0340% (0.34 1.00 0.02 3.94) = 0.000% HB3 GLN 17 - HA LEU 71 8.61 +/- 1.21 0.265% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 11.04 +/- 0.61 0.040% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.87 +/- 0.34 0.042% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.15 +/- 0.71 0.009% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 13.36 +/- 0.41 0.012% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 19.91 +/- 0.71 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 5.05 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 = 125.7: * O T HB3 LEU 71 - HA LEU 71 2.65 +/- 0.10 99.992% * 99.6783% (1.00 10.00 4.31 125.72) = 100.000% kept QG2 THR 94 - HA LEU 71 13.00 +/- 0.32 0.007% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 22.06 +/- 1.04 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 22.40 +/- 1.05 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.08 +/- 0.46 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 26.65 +/- 1.00 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.999, support = 3.93, residual support = 124.8: * T QD1 LEU 71 - HA LEU 71 3.09 +/- 0.37 93.482% * 81.9786% (1.00 10.00 3.92 125.72) = 98.994% kept QG1 VAL 70 - HA LEU 71 5.47 +/- 0.36 4.372% * 17.7745% (0.92 1.00 4.70 31.39) = 1.004% kept QG1 VAL 18 - HA LEU 71 6.88 +/- 1.01 1.909% * 0.0685% (0.84 1.00 0.02 0.02) = 0.002% HB3 LEU 63 - HA LEU 71 9.26 +/- 1.26 0.193% * 0.0280% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 12.12 +/- 1.26 0.032% * 0.0820% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.02 +/- 0.28 0.013% * 0.0685% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.88 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 = 125.7: * T QD2 LEU 71 - HA LEU 71 1.90 +/- 0.10 99.633% * 99.6055% (1.00 10.00 5.00 125.72) = 100.000% kept QD1 LEU 67 - HA LEU 71 6.72 +/- 1.15 0.321% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 7.16 +/- 0.57 0.042% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 12.46 +/- 0.59 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.38 +/- 0.36 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 13.48 +/- 0.76 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.28 +/- 0.26 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.09 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 = 125.7: * O T HA LEU 71 - HB2 LEU 71 2.97 +/- 0.05 99.248% * 99.9402% (1.00 10.00 5.31 125.72) = 100.000% kept HA VAL 43 - HB2 LEU 71 6.84 +/- 0.37 0.719% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.36 +/- 0.41 0.032% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 125.7: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 125.72) = 100.000% kept QG2 THR 94 - HB2 LEU 71 11.86 +/- 0.43 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 22.45 +/- 1.18 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 22.63 +/- 1.01 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 22.46 +/- 0.72 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 25.47 +/- 1.14 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 125.7: * O T QD1 LEU 71 - HB2 LEU 71 2.25 +/- 0.17 99.614% * 99.6081% (1.00 10.00 4.84 125.72) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 6.08 +/- 0.27 0.293% * 0.0919% (0.92 1.00 0.02 31.39) = 0.000% QG1 VAL 18 - HB2 LEU 71 8.22 +/- 0.99 0.071% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 10.12 +/- 1.20 0.016% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 12.77 +/- 1.07 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.59 +/- 0.51 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 125.7: * O T QD2 LEU 71 - HB2 LEU 71 3.18 +/- 0.08 95.739% * 99.6055% (1.00 10.00 5.44 125.72) = 99.998% kept QD2 LEU 40 - HB2 LEU 71 5.90 +/- 0.78 3.450% * 0.0409% (0.41 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 71 7.54 +/- 0.62 0.648% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 71 10.41 +/- 0.60 0.084% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 11.47 +/- 0.53 0.046% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.20 +/- 0.40 0.019% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 14.08 +/- 0.76 0.014% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 125.7: * O T HA LEU 71 - HB3 LEU 71 2.65 +/- 0.10 99.846% * 99.9402% (1.00 10.00 4.31 125.72) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.09 +/- 0.76 0.141% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 11.93 +/- 0.88 0.013% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 125.7: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.781% * 99.3538% (1.00 10.00 4.97 125.72) = 100.000% kept HB VAL 41 - HB3 LEU 71 5.49 +/- 1.03 0.213% * 0.0339% (0.34 1.00 0.02 3.94) = 0.000% T HG12 ILE 103 - HB3 LEU 71 11.92 +/- 0.57 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 LEU 71 10.94 +/- 1.40 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 12.46 +/- 0.93 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 13.01 +/- 0.47 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.27 +/- 0.32 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 20.76 +/- 0.80 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 3.61, residual support = 125.7: * O T QD1 LEU 71 - HB3 LEU 71 2.97 +/- 0.38 97.195% * 99.6081% (1.00 10.00 3.61 125.72) = 99.997% kept QG1 VAL 70 - HB3 LEU 71 5.82 +/- 0.45 2.458% * 0.0919% (0.92 1.00 0.02 31.39) = 0.002% QG1 VAL 18 - HB3 LEU 71 8.60 +/- 1.26 0.239% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 10.61 +/- 1.16 0.068% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 12.89 +/- 1.28 0.023% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 13.15 +/- 0.56 0.017% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 125.7: * O T QD2 LEU 71 - HB3 LEU 71 2.52 +/- 0.16 99.208% * 99.6055% (1.00 10.00 4.44 125.72) = 100.000% kept QD2 LEU 40 - HB3 LEU 71 6.28 +/- 0.88 0.609% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 71 7.66 +/- 0.75 0.153% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 11.33 +/- 0.62 0.015% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.30 +/- 0.38 0.008% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.99 +/- 0.80 0.004% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 14.43 +/- 0.78 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 125.7: * T HA LEU 71 - QD1 LEU 71 3.09 +/- 0.37 96.990% * 99.9402% (1.00 10.00 3.92 125.72) = 99.999% kept HA VAL 43 - QD1 LEU 71 5.95 +/- 1.28 2.732% * 0.0223% (0.22 1.00 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 8.36 +/- 1.26 0.278% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 125.7: * O T HB2 LEU 71 - QD1 LEU 71 2.25 +/- 0.17 98.193% * 99.5520% (1.00 10.00 4.84 125.72) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.08 +/- 1.02 1.692% * 0.0340% (0.34 1.00 0.02 3.94) = 0.001% HB3 GLN 17 - QD1 LEU 71 8.71 +/- 1.61 0.083% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.45 +/- 0.93 0.007% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.36 +/- 0.60 0.007% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.34 +/- 0.51 0.007% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 10.43 +/- 0.84 0.011% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 16.88 +/- 1.38 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.61, residual support = 125.7: * O T HB3 LEU 71 - QD1 LEU 71 2.97 +/- 0.38 99.909% * 99.6783% (1.00 10.00 3.61 125.72) = 100.000% kept QG2 THR 94 - QD1 LEU 71 10.42 +/- 0.96 0.085% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 19.81 +/- 1.39 0.002% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 19.95 +/- 1.35 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 19.76 +/- 1.17 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 21.18 +/- 1.34 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.10 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 = 4.05, residual support = 125.7: * O T QD2 LEU 71 - QD1 LEU 71 2.05 +/- 0.06 99.757% * 99.6055% (1.00 10.00 4.05 125.72) = 100.000% kept QD2 LEU 40 - QD1 LEU 71 6.55 +/- 0.71 0.124% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 71 7.44 +/- 1.14 0.095% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 9.71 +/- 0.71 0.010% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 10.41 +/- 1.36 0.007% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 10.84 +/- 0.66 0.005% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 12.95 +/- 0.75 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 125.7: * T HA LEU 71 - QD2 LEU 71 1.90 +/- 0.10 99.962% * 99.9402% (1.00 10.00 5.00 125.72) = 100.000% kept HA VAL 43 - QD2 LEU 71 7.60 +/- 0.51 0.028% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD2 LEU 71 8.90 +/- 0.46 0.010% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 125.7: * O T HB2 LEU 71 - QD2 LEU 71 3.18 +/- 0.08 96.262% * 99.3538% (1.00 10.00 5.44 125.72) = 99.998% kept HB3 GLN 17 - QD2 LEU 71 7.35 +/- 1.50 1.800% * 0.0643% (0.65 1.00 0.02 0.02) = 0.001% HB VAL 41 - QD2 LEU 71 6.69 +/- 0.91 1.713% * 0.0339% (0.34 1.00 0.02 3.94) = 0.001% QB LYS+ 65 - QD2 LEU 71 10.49 +/- 0.76 0.083% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 12.09 +/- 0.45 0.034% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.53 +/- 0.46 0.076% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 12.39 +/- 0.66 0.030% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 18.12 +/- 0.66 0.003% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 125.7: * O T HB3 LEU 71 - QD2 LEU 71 2.52 +/- 0.16 99.989% * 99.2790% (1.00 10.00 4.44 125.72) = 100.000% kept QG2 THR 94 - QD2 LEU 71 11.89 +/- 0.42 0.010% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 20.96 +/- 0.49 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.25 +/- 0.88 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.53 +/- 0.82 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 23.06 +/- 0.89 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.04 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.05, residual support = 125.7: * O T QD1 LEU 71 - QD2 LEU 71 2.05 +/- 0.06 99.586% * 99.6081% (1.00 10.00 4.05 125.72) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.71 +/- 0.41 0.258% * 0.0919% (0.92 1.00 0.02 31.39) = 0.000% QG1 VAL 18 - QD2 LEU 71 6.48 +/- 0.67 0.140% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.61 +/- 1.03 0.012% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 11.56 +/- 1.06 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 13.08 +/- 0.26 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 3.44, residual support = 81.3: * O T HB2 PHE 72 - HA PHE 72 2.98 +/- 0.18 98.850% * 99.8683% (0.64 10.00 3.44 81.33) = 99.999% kept HA ALA 64 - HA PHE 72 6.34 +/- 0.24 1.120% * 0.0868% (0.55 1.00 0.02 38.48) = 0.001% HB3 ASN 69 - HA PHE 72 11.56 +/- 0.40 0.031% * 0.0449% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.01 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 = 4.25, residual support = 81.3: * O T HB3 PHE 72 - HA PHE 72 2.69 +/- 0.21 98.366% * 99.4196% (0.66 10.00 4.25 81.33) = 99.998% kept HB2 ASP- 44 - HA PHE 72 5.62 +/- 0.69 1.505% * 0.1084% (0.72 1.00 0.02 0.02) = 0.002% QG GLU- 15 - HA PHE 72 9.39 +/- 1.21 0.083% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 11.82 +/- 1.68 0.024% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 12.69 +/- 0.98 0.011% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 12.66 +/- 0.53 0.010% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 19.36 +/- 2.08 0.001% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 21.38 +/- 0.64 0.000% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.44, residual support = 81.3: * O T HA PHE 72 - HB2 PHE 72 2.98 +/- 0.18 100.000% *100.0000% (0.64 10.00 3.44 81.33) = 100.000% kept Distance limit 3.81 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 = 3.54, residual support = 81.3: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.878% * 99.4196% (0.72 10.00 3.54 81.33) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.11 +/- 0.94 0.102% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.28 +/- 1.23 0.014% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.38 +/- 1.67 0.005% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 13.01 +/- 1.21 0.001% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 18.04 +/- 1.99 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 13.48 +/- 0.84 0.001% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 22.03 +/- 1.08 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.25, residual support = 81.3: * O T HA PHE 72 - HB3 PHE 72 2.69 +/- 0.21 100.000% *100.0000% (0.66 10.00 4.25 81.33) = 100.000% kept Distance limit 3.53 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 = 3.54, residual support = 81.3: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.796% * 99.8683% (0.72 10.00 3.54 81.33) = 100.000% kept HA ALA 64 - HB3 PHE 72 5.11 +/- 0.44 0.203% * 0.0868% (0.63 1.00 0.02 38.48) = 0.000% HB3 ASN 69 - HB3 PHE 72 11.99 +/- 0.51 0.001% * 0.0449% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.8: * O T HB2 LEU 73 - HA LEU 73 2.54 +/- 0.24 99.978% * 99.4108% (1.00 10.00 5.00 162.82) = 100.000% kept QG1 ILE 56 - HA LEU 73 12.12 +/- 0.43 0.010% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 14.85 +/- 0.98 0.003% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.28 +/- 0.72 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 16.62 +/- 0.63 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.80 +/- 0.83 0.002% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 15.59 +/- 0.69 0.002% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.21 +/- 0.81 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 20.28 +/- 0.89 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.55 +/- 0.62 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 162.8: * O T HB3 LEU 73 - HA LEU 73 2.83 +/- 0.26 94.898% * 99.1728% (1.00 10.00 5.10 162.82) = 99.999% kept HB3 LYS+ 74 - HA LEU 73 4.84 +/- 0.19 4.447% * 0.0174% (0.18 1.00 0.02 41.97) = 0.001% HB VAL 42 - HA LEU 73 7.01 +/- 0.57 0.501% * 0.0983% (0.99 1.00 0.02 2.51) = 0.001% HG3 LYS+ 33 - HA LEU 73 10.88 +/- 0.93 0.036% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.92 +/- 2.72 0.031% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.02 +/- 0.55 0.033% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 13.09 +/- 1.05 0.011% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 12.21 +/- 1.28 0.022% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 13.81 +/- 0.84 0.009% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.32 +/- 0.41 0.003% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 15.80 +/- 0.54 0.004% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.51 +/- 1.04 0.001% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 21.25 +/- 0.67 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 18.78 +/- 1.93 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 19.61 +/- 1.27 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.8: * T QD1 LEU 73 - HA LEU 73 3.72 +/- 0.18 98.997% * 98.2281% (1.00 10.00 5.00 162.82) = 99.995% kept T QD1 LEU 63 - HA LEU 73 9.18 +/- 0.50 0.458% * 0.9823% (1.00 10.00 0.02 0.02) = 0.005% T QD1 LEU 104 - HA LEU 73 14.16 +/- 0.34 0.034% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 73 10.76 +/- 1.86 0.231% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 10.60 +/- 0.59 0.198% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 13.83 +/- 0.65 0.040% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 14.14 +/- 1.99 0.043% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 162.8: * T QD2 LEU 73 - HA LEU 73 2.13 +/- 0.49 99.084% * 99.4036% (1.00 10.00 5.87 162.82) = 100.000% kept QG1 VAL 43 - HA LEU 73 5.46 +/- 0.55 0.825% * 0.0276% (0.28 1.00 0.02 9.75) = 0.000% HG LEU 31 - HA LEU 73 8.84 +/- 0.98 0.052% * 0.0959% (0.97 1.00 0.02 1.41) = 0.000% QG1 VAL 41 - HA LEU 73 9.22 +/- 0.34 0.035% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 12.85 +/- 0.43 0.004% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 18.24 +/- 0.83 0.000% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.06 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 162.8: * O T HA LEU 73 - HB2 LEU 73 2.54 +/- 0.24 100.000% *100.0000% (1.00 10.00 5.00 162.82) = 100.000% kept Distance limit 4.06 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 = 5.1, residual support = 162.8: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.890% * 95.5463% (1.00 10.00 5.10 162.82) = 100.000% kept T HG3 LYS+ 33 - HB2 LEU 73 11.08 +/- 1.14 0.002% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 LEU 73 7.57 +/- 0.58 0.017% * 0.0947% (0.99 1.00 0.02 2.51) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.77 +/- 0.34 0.083% * 0.0167% (0.18 1.00 0.02 41.97) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 15.31 +/- 0.99 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 15.29 +/- 0.88 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 13.51 +/- 0.93 0.001% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 10.15 +/- 0.77 0.003% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 18.52 +/- 1.28 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 11.21 +/- 1.42 0.002% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.22 +/- 3.06 0.001% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 14.51 +/- 0.84 0.000% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.52 +/- 0.73 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 18.82 +/- 2.17 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 20.29 +/- 1.21 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 162.8: * O T QD1 LEU 73 - HB2 LEU 73 2.21 +/- 0.18 99.929% * 98.2281% (1.00 10.00 5.00 162.82) = 100.000% kept T QD1 LEU 63 - HB2 LEU 73 9.84 +/- 0.71 0.018% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 9.23 +/- 2.25 0.037% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 14.13 +/- 0.56 0.002% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.43 +/- 0.72 0.007% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 14.36 +/- 0.71 0.002% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 12.40 +/- 2.28 0.006% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.87, residual support = 162.8: * O T QD2 LEU 73 - HB2 LEU 73 2.81 +/- 0.25 79.764% * 98.6124% (1.00 10.00 5.87 162.82) = 99.993% kept QG1 VAL 43 - HB2 LEU 73 4.09 +/- 0.95 19.816% * 0.0274% (0.28 1.00 0.02 9.75) = 0.007% HG LEU 31 - HB2 LEU 73 7.30 +/- 0.97 0.330% * 0.0952% (0.97 1.00 0.02 1.41) = 0.000% T QD1 ILE 56 - HB2 LEU 73 13.12 +/- 0.66 0.007% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB2 LEU 73 8.70 +/- 0.47 0.081% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 18.30 +/- 1.18 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.1, residual support = 162.8: * O T HA LEU 73 - HB3 LEU 73 2.83 +/- 0.26 100.000% *100.0000% (1.00 10.00 5.10 162.82) = 100.000% kept Distance limit 3.70 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 = 5.1, residual support = 162.8: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.997% * 98.2609% (1.00 10.00 5.10 162.82) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 16.42 +/- 1.06 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 13.45 +/- 1.31 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 14.11 +/- 1.17 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 11.82 +/- 0.92 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 21.54 +/- 1.15 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 15.36 +/- 1.01 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 15.34 +/- 1.27 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 14.43 +/- 0.89 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 20.37 +/- 1.10 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 5.08, residual support = 162.8: * O T QD1 LEU 73 - HB3 LEU 73 2.52 +/- 0.21 99.840% * 97.5376% (1.00 10.00 5.08 162.82) = 99.999% kept T QD1 LEU 63 - HB3 LEU 73 9.13 +/- 0.77 0.062% * 0.9754% (1.00 10.00 0.02 0.02) = 0.001% T QD2 LEU 80 - HB3 LEU 73 9.80 +/- 2.35 0.052% * 0.7810% (0.80 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 13.25 +/- 0.63 0.006% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 10.68 +/- 0.86 0.022% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 13.77 +/- 0.85 0.005% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 12.67 +/- 2.42 0.013% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.983, support = 5.76, residual support = 159.2: * O T QD2 LEU 73 - HB3 LEU 73 2.99 +/- 0.28 65.443% * 94.9804% (1.00 10.00 5.89 162.82) = 97.625% kept T QG1 VAL 43 - HB3 LEU 73 3.38 +/- 0.37 33.763% * 4.4762% (0.28 10.00 0.34 9.75) = 2.374% kept HG LEU 31 - HB3 LEU 73 7.02 +/- 1.05 0.569% * 0.0917% (0.97 1.00 0.02 1.41) = 0.001% QG1 VAL 41 - HB3 LEU 73 8.01 +/- 0.52 0.210% * 0.0426% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 12.64 +/- 0.85 0.014% * 0.0852% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 17.26 +/- 0.79 0.002% * 0.3240% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 162.8: * T HA LEU 73 - QD1 LEU 73 3.72 +/- 0.18 99.506% * 98.7705% (1.00 10.00 5.00 162.82) = 99.995% kept T HA LEU 73 - QD1 LEU 63 9.18 +/- 0.50 0.460% * 0.9877% (1.00 10.00 0.02 0.02) = 0.005% T HA LEU 73 - QD1 LEU 104 14.16 +/- 0.34 0.034% * 0.2418% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.933, support = 4.74, residual support = 151.8: * O T HB2 LEU 73 - QD1 LEU 73 2.21 +/- 0.18 25.750% * 92.1292% (1.00 10.00 5.00 162.82) = 92.388% kept T HB3 LYS+ 99 - QD1 LEU 104 2.10 +/- 0.28 32.334% * 3.7217% (0.05 10.00 1.48 17.60) = 4.686% kept QD LYS+ 99 - QD1 LEU 104 2.25 +/- 0.73 41.682% * 1.8024% (0.23 1.00 1.73 17.60) = 2.926% kept QG1 ILE 56 - QD1 LEU 63 5.26 +/- 0.54 0.153% * 0.0284% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 63 9.84 +/- 0.71 0.003% * 0.9213% (1.00 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 8.41 +/- 0.79 0.010% * 0.0596% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.12 +/- 0.66 0.005% * 0.0850% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.09 +/- 0.42 0.005% * 0.0872% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.88 +/- 0.78 0.035% * 0.0093% (0.10 1.00 0.02 0.10) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.90 +/- 0.38 0.005% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.62 +/- 0.61 0.002% * 0.0559% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 11.98 +/- 1.01 0.001% * 0.0850% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.79 +/- 0.81 0.001% * 0.0872% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 9.59 +/- 0.84 0.004% * 0.0205% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 14.13 +/- 0.56 0.000% * 0.2255% (0.24 10.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.13 +/- 0.73 0.001% * 0.0826% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 9.53 +/- 0.71 0.004% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.87 +/- 0.70 0.001% * 0.0889% (0.97 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 13.97 +/- 1.11 0.000% * 0.0889% (0.97 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 11.55 +/- 0.63 0.001% * 0.0284% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.33 +/- 0.98 0.001% * 0.0379% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 12.25 +/- 0.83 0.001% * 0.0205% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.37 +/- 0.52 0.000% * 0.0379% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.48 +/- 0.95 0.000% * 0.0559% (0.61 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 12.64 +/- 0.48 0.001% * 0.0070% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 18.42 +/- 0.87 0.000% * 0.0596% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 19.54 +/- 0.76 0.000% * 0.0826% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 16.92 +/- 0.69 0.000% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.83 +/- 0.56 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.37 +/- 0.28 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.08, residual support = 162.8: * O T HB3 LEU 73 - QD1 LEU 73 2.52 +/- 0.21 94.048% * 96.9771% (1.00 10.00 5.08 162.82) = 99.996% kept HB VAL 42 - QD1 LEU 63 5.14 +/- 0.57 1.802% * 0.0961% (0.99 1.00 0.02 0.02) = 0.002% T HB3 LEU 73 - QD1 LEU 63 9.13 +/- 0.77 0.057% * 0.9698% (1.00 10.00 0.02 0.02) = 0.001% HB VAL 42 - QD1 LEU 73 6.71 +/- 0.47 0.307% * 0.0961% (0.99 1.00 0.02 2.51) = 0.000% HG3 LYS+ 33 - QD1 LEU 73 7.78 +/- 0.67 0.145% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 6.81 +/- 0.93 0.362% * 0.0237% (0.24 1.00 0.02 0.10) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.64 +/- 0.53 0.441% * 0.0170% (0.18 1.00 0.02 41.97) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.73 +/- 0.47 0.061% * 0.0961% (0.99 1.00 0.02 1.43) = 0.000% QB LEU 98 - QD1 LEU 73 7.55 +/- 0.68 0.158% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.90 +/- 0.19 0.639% * 0.0089% (0.09 1.00 0.02 6.20) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 7.50 +/- 1.52 0.325% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.14 +/- 0.30 0.044% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 8.46 +/- 1.27 0.120% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.59 +/- 0.52 0.072% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.34 +/- 2.76 0.041% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 8.79 +/- 0.57 0.060% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.53 +/- 0.68 0.022% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.47 +/- 0.93 0.553% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.45 +/- 0.35 0.072% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.78 +/- 0.41 0.285% * 0.0059% (0.06 1.00 0.02 6.20) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.34 +/- 0.16 0.076% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 13.25 +/- 0.63 0.005% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.37 +/- 0.81 0.044% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.46 +/- 0.81 0.048% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.67 +/- 0.68 0.007% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.10 +/- 0.88 0.140% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.55 +/- 0.60 0.020% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 14.16 +/- 0.77 0.003% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 14.23 +/- 1.12 0.003% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 14.31 +/- 1.08 0.003% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.50 +/- 1.01 0.003% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.70 +/- 0.93 0.007% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 12.75 +/- 1.10 0.007% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 13.78 +/- 0.94 0.004% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.84 +/- 1.48 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 15.68 +/- 0.61 0.002% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 19.35 +/- 0.70 0.001% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 15.73 +/- 0.65 0.002% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 16.01 +/- 1.54 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.45 +/- 0.42 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.28 +/- 1.02 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.10 +/- 0.27 0.002% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 18.28 +/- 1.50 0.001% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 17.34 +/- 0.37 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 20.34 +/- 1.08 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.04 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 = 5.87, residual support = 162.8: * O T QD2 LEU 73 - QD1 LEU 73 2.02 +/- 0.07 72.740% * 96.6209% (1.00 10.00 5.87 162.82) = 99.986% kept QG1 VAL 43 - QD1 LEU 73 3.02 +/- 0.94 24.216% * 0.0269% (0.28 1.00 0.02 9.75) = 0.009% HG LEU 31 - QD1 LEU 73 4.17 +/- 0.84 1.900% * 0.0932% (0.97 1.00 0.02 1.41) = 0.003% T HG3 LYS+ 121 - QD1 LEU 104 4.84 +/- 0.56 0.549% * 0.0807% (0.08 10.00 0.02 0.02) = 0.001% T QG1 VAL 41 - QD1 LEU 73 6.13 +/- 0.56 0.099% * 0.4332% (0.45 10.00 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 63 5.15 +/- 0.44 0.291% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 63 8.01 +/- 0.48 0.021% * 0.9662% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.55 +/- 0.78 0.033% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.32 +/- 0.26 0.081% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.79 +/- 0.43 0.012% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.25 +/- 0.47 0.041% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 11.10 +/- 0.40 0.003% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.42 +/- 0.95 0.002% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.14 +/- 0.61 0.002% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 15.43 +/- 0.84 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 9.33 +/- 0.65 0.009% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 11.95 +/- 0.52 0.002% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 12.30 +/- 1.14 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 162.8: * T HA LEU 73 - QD2 LEU 73 2.13 +/- 0.49 99.999% * 99.6602% (1.00 10.00 5.87 162.82) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 18.24 +/- 0.83 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.03 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 162.8: * O T HB2 LEU 73 - QD2 LEU 73 2.81 +/- 0.25 98.760% * 98.3218% (1.00 10.00 5.87 162.82) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.44 +/- 0.57 0.183% * 0.2169% (0.22 10.00 0.02 2.29) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 7.81 +/- 1.35 0.493% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 10.98 +/- 1.07 0.038% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.13 +/- 0.68 0.105% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 11.46 +/- 1.03 0.027% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 8.16 +/- 0.90 0.281% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 12.17 +/- 0.44 0.018% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 12.48 +/- 0.99 0.016% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 14.69 +/- 1.71 0.008% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 18.30 +/- 1.18 0.002% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.36 +/- 1.49 0.007% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 11.98 +/- 0.75 0.019% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 11.60 +/- 0.98 0.026% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 14.10 +/- 0.78 0.007% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.98 +/- 0.83 0.002% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.33 +/- 1.00 0.004% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.47 +/- 1.26 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 20.00 +/- 0.90 0.001% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.82 +/- 0.38 0.001% * 0.0203% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.897, support = 5.9, residual support = 179.9: * O T HB3 LEU 73 - QD2 LEU 73 2.99 +/- 0.28 29.462% * 93.5851% (1.00 10.00 5.89 162.82) = 89.141% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.54 +/- 0.31 68.188% * 4.9240% (0.05 10.00 5.98 320.43) = 10.855% kept HB VAL 42 - QD2 LEU 73 5.43 +/- 0.55 0.985% * 0.0928% (0.99 1.00 0.02 2.51) = 0.003% HG3 LYS+ 33 - QD2 LEU 73 7.43 +/- 1.19 0.186% * 0.0903% (0.97 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 73 5.73 +/- 0.55 0.671% * 0.0164% (0.18 1.00 0.02 41.97) = 0.000% QB ALA 12 - QD2 LEU 73 12.12 +/- 2.66 0.122% * 0.0605% (0.65 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 73 8.16 +/- 0.53 0.072% * 0.0351% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 8.47 +/- 0.60 0.055% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 73 9.15 +/- 1.15 0.051% * 0.0233% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 7.60 +/- 1.09 0.129% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.84 +/- 0.79 0.007% * 0.0928% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 13.26 +/- 0.89 0.004% * 0.0864% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 11.61 +/- 1.14 0.010% * 0.0316% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.57 +/- 1.42 0.008% * 0.0351% (0.38 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 15.47 +/- 1.49 0.002% * 0.1444% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 12.36 +/- 1.45 0.008% * 0.0318% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 17.26 +/- 0.79 0.001% * 0.3191% (0.34 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 10.08 +/- 0.43 0.018% * 0.0120% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 15.05 +/- 0.88 0.002% * 0.0934% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 13.85 +/- 1.25 0.003% * 0.0319% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 10.95 +/- 0.90 0.011% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.66 +/- 1.20 0.001% * 0.0917% (0.98 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.95 +/- 0.52 0.001% * 0.0313% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.09 +/- 1.16 0.001% * 0.0316% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 16.26 +/- 1.13 0.001% * 0.0164% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 16.34 +/- 0.35 0.001% * 0.0120% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 20.79 +/- 1.35 0.000% * 0.0308% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 24.61 +/- 1.87 0.000% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 23.34 +/- 1.14 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 20.99 +/- 0.88 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 5.87, residual support = 162.8: * O T QD1 LEU 73 - QD2 LEU 73 2.02 +/- 0.07 99.092% * 97.3141% (1.00 10.00 5.87 162.82) = 99.998% kept T QD1 LEU 104 - HG3 LYS+ 121 4.84 +/- 0.56 0.686% * 0.1879% (0.19 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QD2 LEU 73 8.01 +/- 0.48 0.029% * 0.9731% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 7.55 +/- 0.78 0.044% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 11.10 +/- 0.40 0.004% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 6.86 +/- 0.85 0.092% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 9.32 +/- 1.99 0.019% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 9.00 +/- 0.54 0.014% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.23 +/- 0.61 0.012% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.16 +/- 0.94 0.003% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 15.43 +/- 0.84 0.001% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 12.02 +/- 2.02 0.004% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.53 +/- 2.55 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 21.28 +/- 3.27 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.3: * O T HB2 LYS+ 74 - HA LYS+ 74 2.61 +/- 0.09 99.837% * 99.4757% (0.64 10.00 6.31 178.31) = 100.000% kept QG2 THR 26 - HA LYS+ 74 7.96 +/- 0.43 0.132% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.90 +/- 1.13 0.008% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.75 +/- 0.98 0.003% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 15.47 +/- 1.08 0.003% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.33 +/- 0.55 0.006% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.77 +/- 1.10 0.005% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.77 +/- 0.91 0.003% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 17.64 +/- 0.35 0.001% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 17.95 +/- 1.74 0.001% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.01 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.3: * O T HG2 LYS+ 74 - HA LYS+ 74 2.49 +/- 0.31 99.739% * 99.1206% (0.80 10.00 6.28 178.31) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 8.89 +/- 0.31 0.065% * 0.0915% (0.74 1.00 0.02 6.23) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.67 +/- 0.45 0.154% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 11.74 +/- 0.67 0.012% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 10.80 +/- 0.32 0.019% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.52 +/- 0.57 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 13.27 +/- 1.27 0.007% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 18.90 +/- 0.97 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 17.77 +/- 0.72 0.001% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 19.99 +/- 2.88 0.001% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.02 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.793, support = 5.57, residual support = 176.3: * O T HG3 LYS+ 74 - HA LYS+ 74 3.58 +/- 0.08 84.797% * 92.2573% (0.80 10.00 5.57 178.31) = 98.641% kept HB VAL 75 - HA LYS+ 74 5.03 +/- 0.66 14.691% * 7.3341% (0.25 1.00 5.15 27.77) = 1.359% kept QD2 LEU 71 - HA LYS+ 74 9.51 +/- 0.47 0.249% * 0.0634% (0.55 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 74 11.04 +/- 0.87 0.114% * 0.0852% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 12.09 +/- 0.73 0.061% * 0.0827% (0.72 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 12.74 +/- 0.62 0.043% * 0.0522% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 14.12 +/- 0.37 0.023% * 0.0904% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 14.30 +/- 0.67 0.022% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 2 structures by 0.50 A, kept. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.3: * T HD2 LYS+ 74 - HA LYS+ 74 2.66 +/- 0.68 99.786% * 99.2156% (0.80 10.00 5.57 178.31) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.71 +/- 0.69 0.167% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 19.07 +/- 3.06 0.005% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 13.15 +/- 0.80 0.015% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.68 +/- 0.93 0.013% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 14.11 +/- 1.50 0.011% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.63 +/- 0.37 0.002% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.90 +/- 0.56 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 21.26 +/- 1.07 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.17 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.3: * T QE LYS+ 74 - HA LYS+ 74 2.93 +/- 0.44 99.096% * 99.7560% (0.80 10.00 4.93 178.31) = 100.000% kept HB2 PHE 72 - HA LYS+ 74 6.97 +/- 0.62 0.734% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 9.24 +/- 0.58 0.137% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.79 +/- 0.55 0.030% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.98 +/- 0.33 0.002% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 3 structures by 0.29 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.3: * O T HA LYS+ 74 - HB2 LYS+ 74 2.61 +/- 0.09 99.988% * 99.8966% (0.64 10.00 6.31 178.31) = 100.000% kept HA THR 94 - HB2 LYS+ 74 12.39 +/- 0.58 0.009% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 14.57 +/- 0.45 0.003% * 0.0278% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.3: * O T HG2 LYS+ 74 - HB2 LYS+ 74 3.00 +/- 0.06 99.280% * 99.1206% (0.80 10.00 5.85 178.31) = 99.999% kept HG13 ILE 19 - HB2 LYS+ 74 7.42 +/- 0.39 0.455% * 0.0915% (0.74 1.00 0.02 6.23) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.70 +/- 0.66 0.185% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.51 +/- 0.75 0.034% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 12.15 +/- 0.37 0.023% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 13.09 +/- 1.40 0.017% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 19.35 +/- 0.77 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.50 +/- 1.10 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 20.05 +/- 3.29 0.003% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 19.96 +/- 0.68 0.001% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.09 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.68 +/- 0.15 99.559% * 97.9320% (0.80 10.00 5.27 178.31) = 99.999% kept T QD1 LEU 67 - HB2 LYS+ 74 10.88 +/- 1.27 0.041% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 7.24 +/- 0.52 0.291% * 0.0302% (0.25 1.00 0.02 27.77) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 12.71 +/- 0.81 0.010% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 8.90 +/- 0.53 0.086% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.41 +/- 0.63 0.005% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.68 +/- 0.42 0.003% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 14.50 +/- 0.85 0.004% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.42 +/- 0.46 99.859% * 97.4681% (0.80 10.00 5.27 178.31) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 8.62 +/- 0.81 0.115% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.68 +/- 0.85 0.014% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 19.14 +/- 3.49 0.002% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.59 +/- 0.62 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.05 +/- 1.11 0.006% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.77 +/- 0.79 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 16.23 +/- 1.22 0.002% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 21.26 +/- 1.13 0.000% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 178.3: * T QE LYS+ 74 - HB2 LYS+ 74 2.92 +/- 0.67 97.366% * 99.7560% (0.80 10.00 4.62 178.31) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 6.14 +/- 0.47 2.481% * 0.0308% (0.25 1.00 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 9.58 +/- 0.68 0.128% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 13.01 +/- 0.69 0.020% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.22 +/- 0.36 0.004% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.3: * O T HA LYS+ 74 - HG2 LYS+ 74 2.49 +/- 0.31 99.843% * 99.7790% (0.80 10.00 6.28 178.31) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.90 +/- 0.53 0.017% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.38 +/- 0.60 0.091% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 12.01 +/- 0.41 0.010% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.52 +/- 0.57 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 9.75 +/- 0.70 0.038% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.3: * O T HB2 LYS+ 74 - HG2 LYS+ 74 3.00 +/- 0.06 99.099% * 99.3145% (0.80 10.00 5.85 178.31) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 8.85 +/- 0.56 0.161% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.33 +/- 0.78 0.314% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 13.06 +/- 1.21 0.017% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 7.90 +/- 0.64 0.348% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.76 +/- 1.19 0.005% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.92 +/- 1.06 0.003% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 13.87 +/- 0.64 0.010% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 18.54 +/- 0.52 0.002% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 19.35 +/- 0.77 0.001% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 16.17 +/- 1.13 0.004% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 13.37 +/- 0.73 0.014% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.95 +/- 1.13 0.005% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 19.42 +/- 1.56 0.002% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 14.02 +/- 0.79 0.010% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.00 +/- 0.73 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 21.77 +/- 0.60 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.52 +/- 0.78 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.00 +/- 1.46 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.24 +/- 0.72 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.21 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.920% * 99.3075% (1.00 10.00 4.54 178.31) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 6.00 +/- 0.55 0.073% * 0.0307% (0.31 1.00 0.02 27.77) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.10 +/- 0.51 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.32 +/- 1.11 0.001% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 13.95 +/- 0.68 0.000% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.53 +/- 0.79 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 15.84 +/- 0.51 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 14.94 +/- 0.73 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.81 +/- 0.74 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.19 +/- 0.65 0.001% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.41 +/- 0.60 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 13.93 +/- 1.02 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 20.96 +/- 0.49 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.05 +/- 1.28 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.55 +/- 0.65 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.59 +/- 0.72 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.945, support = 4.59, residual support = 186.6: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.75 +/- 0.19 57.991% * 89.4618% (1.00 10.00 4.54 178.31) = 93.950% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.91 +/- 0.12 41.829% * 7.9861% (0.09 10.00 5.40 315.70) = 6.049% kept QB ALA 57 - HG2 LYS+ 74 7.66 +/- 0.77 0.153% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.10 +/- 0.83 0.005% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.31 +/- 1.02 0.002% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.26 +/- 0.62 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.07 +/- 3.33 0.001% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 14.24 +/- 1.11 0.003% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.47 +/- 1.08 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.86 +/- 0.46 0.009% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.12 +/- 0.58 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.41 +/- 0.86 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.36 +/- 0.70 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 22.36 +/- 1.28 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.62 +/- 0.97 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 18.73 +/- 2.31 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 26.90 +/- 1.89 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.17 +/- 0.92 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T QE LYS+ 74 - HG2 LYS+ 74 2.65 +/- 0.66 99.210% * 99.6238% (1.00 10.00 4.54 178.31) = 99.999% kept QB CYS 50 - HG2 LYS+ 74 7.44 +/- 0.63 0.522% * 0.0994% (1.00 1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG2 LYS+ 74 8.52 +/- 0.77 0.174% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 10.36 +/- 0.75 0.072% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.89 +/- 1.23 0.006% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 13.75 +/- 0.72 0.012% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.71 +/- 0.36 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 19.16 +/- 1.19 0.002% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.23 +/- 0.83 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.36 +/- 0.86 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.3: * O T HA LYS+ 74 - HG3 LYS+ 74 3.58 +/- 0.08 99.895% * 99.8966% (0.80 10.00 5.57 178.31) = 100.000% kept HA THR 94 - HG3 LYS+ 74 12.29 +/- 0.54 0.064% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 13.22 +/- 0.48 0.041% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.68 +/- 0.15 99.887% * 98.5261% (0.80 10.00 5.27 178.31) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 9.01 +/- 0.67 0.087% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 16.36 +/- 1.35 0.002% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 12.29 +/- 1.30 0.012% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 16.50 +/- 1.07 0.002% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.33 +/- 1.04 0.002% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 14.63 +/- 0.83 0.004% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 16.12 +/- 1.40 0.002% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 18.90 +/- 0.61 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 20.16 +/- 1.82 0.001% * 0.0462% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.982% * 99.1206% (1.00 10.00 4.54 178.31) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.84 +/- 0.47 0.003% * 0.0915% (0.92 1.00 0.02 6.23) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 8.03 +/- 0.54 0.012% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 10.56 +/- 0.58 0.002% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 14.08 +/- 0.69 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.81 +/- 0.74 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 15.20 +/- 1.31 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 18.79 +/- 0.67 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 21.76 +/- 1.11 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 22.58 +/- 3.32 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.94 +/- 0.11 99.449% * 99.2156% (1.00 10.00 4.00 178.31) = 100.000% kept QB ALA 57 - HG3 LYS+ 74 7.52 +/- 0.91 0.514% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 74 12.31 +/- 0.95 0.022% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 21.37 +/- 3.53 0.002% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.26 +/- 1.06 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 15.55 +/- 1.05 0.005% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.81 +/- 0.69 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 21.38 +/- 0.69 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 22.50 +/- 1.22 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T QE LYS+ 74 - HG3 LYS+ 74 2.79 +/- 0.37 99.409% * 99.7560% (1.00 10.00 4.00 178.31) = 100.000% kept QB CYS 50 - HG3 LYS+ 74 7.53 +/- 0.75 0.373% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 74 8.45 +/- 0.69 0.182% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 11.07 +/- 0.77 0.035% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.58 +/- 0.48 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.3: * T HA LYS+ 74 - HD2 LYS+ 74 2.66 +/- 0.68 99.953% * 99.6012% (0.80 10.00 5.57 178.31) = 100.000% kept HA THR 94 - HD2 LYS+ 74 10.83 +/- 1.21 0.030% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 19.07 +/- 3.06 0.005% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 13.00 +/- 1.12 0.011% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 21.74 +/- 2.00 0.001% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 27.25 +/- 2.31 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.42 +/- 0.46 99.601% * 98.0482% (0.80 10.00 5.27 178.31) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 10.95 +/- 1.61 0.017% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.12 +/- 1.68 0.179% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 9.41 +/- 0.45 0.045% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 17.79 +/- 1.85 0.002% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 10.14 +/- 1.62 0.096% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 19.14 +/- 3.49 0.002% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 19.56 +/- 4.21 0.003% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 14.56 +/- 1.30 0.004% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 15.09 +/- 1.10 0.003% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 12.71 +/- 0.89 0.010% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.78 +/- 2.28 0.002% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 13.95 +/- 1.30 0.004% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 14.03 +/- 3.07 0.018% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 16.98 +/- 0.49 0.001% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 14.19 +/- 0.97 0.005% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 14.96 +/- 2.00 0.005% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 17.24 +/- 1.55 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 23.61 +/- 2.61 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 21.93 +/- 2.43 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.23 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.831, support = 4.71, residual support = 184.9: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.75 +/- 0.19 24.239% * 90.7641% (1.00 10.00 4.54 178.31) = 81.684% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.27 +/- 0.12 72.648% * 6.7893% (0.07 10.00 5.46 214.51) = 18.313% kept HG LEU 71 - QD LYS+ 38 9.55 +/- 3.28 2.798% * 0.0199% (0.22 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 99 - QD LYS+ 38 8.22 +/- 1.00 0.044% * 0.1986% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.04 +/- 0.81 0.021% * 0.0838% (0.92 1.00 0.02 6.23) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.05 +/- 0.73 0.098% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.04 +/- 0.78 0.117% * 0.0121% (0.13 1.00 0.02 29.18) = 0.000% HG13 ILE 19 - QD LYS+ 38 14.50 +/- 3.91 0.023% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.10 +/- 0.80 0.006% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.54 +/- 0.82 0.003% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.48 +/- 1.16 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 17.47 +/- 1.08 0.000% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.57 +/- 1.20 0.002% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 20.88 +/- 3.36 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.07 +/- 3.33 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 19.06 +/- 1.44 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 26.90 +/- 1.89 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 19.46 +/- 2.38 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 24.34 +/- 2.13 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 30.54 +/- 2.47 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.94 +/- 0.11 81.390% * 99.2094% (1.00 10.00 4.00 178.31) = 99.996% kept QD2 LEU 71 - QD LYS+ 38 8.53 +/- 3.21 17.254% * 0.0149% (0.15 1.00 0.02 0.02) = 0.003% HB VAL 75 - HD2 LYS+ 74 7.33 +/- 1.26 0.989% * 0.0306% (0.31 1.00 0.02 27.77) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 10.51 +/- 1.21 0.066% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 9.86 +/- 0.71 0.056% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.33 +/- 0.90 0.145% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 12.56 +/- 0.74 0.015% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 11.49 +/- 2.26 0.031% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 14.01 +/- 0.93 0.008% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 15.09 +/- 0.70 0.005% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 13.34 +/- 0.75 0.010% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.85 +/- 0.53 0.013% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 12.50 +/- 0.84 0.015% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 21.37 +/- 3.53 0.001% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 16.99 +/- 2.16 0.002% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.35 +/- 2.14 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T QE LYS+ 74 - HD2 LYS+ 74 2.26 +/- 0.11 99.308% * 99.4851% (1.00 10.00 4.00 178.31) = 100.000% kept HB2 PHE 72 - HD2 LYS+ 74 6.62 +/- 1.16 0.284% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 9.57 +/- 2.81 0.344% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% QB CYS 50 - HD2 LYS+ 74 8.33 +/- 0.75 0.047% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 17.91 +/- 3.40 0.001% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 12.61 +/- 1.15 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 14.79 +/- 3.45 0.012% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 17.69 +/- 0.73 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 24.56 +/- 3.09 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 28.59 +/- 2.82 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.3: * T HA LYS+ 74 - QE LYS+ 74 2.93 +/- 0.44 99.801% * 99.8966% (0.80 10.00 4.93 178.31) = 100.000% kept HA THR 94 - QE LYS+ 74 9.23 +/- 1.05 0.149% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 11.07 +/- 1.32 0.050% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 178.3: * T HB2 LYS+ 74 - QE LYS+ 74 2.92 +/- 0.67 99.434% * 99.4757% (0.80 10.00 4.62 178.31) = 100.000% kept QG2 THR 26 - QE LYS+ 74 9.05 +/- 0.59 0.186% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.52 +/- 1.35 0.133% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 12.26 +/- 1.42 0.057% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.66 +/- 0.95 0.098% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 13.54 +/- 1.17 0.017% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 14.71 +/- 0.56 0.011% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 12.30 +/- 1.15 0.030% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 12.68 +/- 0.99 0.024% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 15.40 +/- 1.62 0.008% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.22 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG2 LYS+ 74 - QE LYS+ 74 2.65 +/- 0.66 96.340% * 99.1206% (1.00 10.00 4.54 178.31) = 99.999% kept QG2 ILE 56 - QE LYS+ 74 5.64 +/- 1.15 3.113% * 0.0196% (0.20 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QE LYS+ 74 8.67 +/- 1.08 0.403% * 0.0915% (0.92 1.00 0.02 6.23) = 0.000% QB ALA 91 - QE LYS+ 74 9.53 +/- 1.16 0.065% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 74 11.72 +/- 0.90 0.036% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.89 +/- 1.23 0.005% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.35 +/- 1.09 0.028% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.41 +/- 1.13 0.003% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 19.02 +/- 3.26 0.005% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 16.82 +/- 1.14 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HG3 LYS+ 74 - QE LYS+ 74 2.79 +/- 0.37 98.614% * 99.5285% (1.00 10.00 4.00 178.31) = 99.999% kept HB VAL 75 - QE LYS+ 74 6.83 +/- 0.87 1.083% * 0.0307% (0.31 1.00 0.02 27.77) = 0.000% QD1 LEU 67 - QE LYS+ 74 9.24 +/- 1.00 0.125% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.25 +/- 0.89 0.092% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.21 +/- 0.69 0.029% * 0.0893% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 13.36 +/- 0.54 0.012% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.51 +/- 0.77 0.019% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 11.41 +/- 0.72 0.027% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HD2 LYS+ 74 - QE LYS+ 74 2.26 +/- 0.11 99.488% * 99.2156% (1.00 10.00 4.00 178.31) = 100.000% kept QB ALA 57 - QE LYS+ 74 5.76 +/- 0.68 0.487% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 9.86 +/- 1.03 0.017% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 17.91 +/- 3.40 0.001% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.47 +/- 0.99 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 14.27 +/- 1.43 0.002% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 15.09 +/- 0.70 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 17.09 +/- 1.18 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.62 +/- 1.13 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HB VAL 75 - HA VAL 75 2.75 +/- 0.26 98.338% * 99.3939% (1.00 10.00 3.44 83.14) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.69 +/- 0.44 1.642% * 0.0307% (0.31 1.00 0.02 27.77) = 0.001% T QD1 ILE 119 - HA VAL 75 15.76 +/- 0.37 0.003% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.38 +/- 0.90 0.007% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 14.55 +/- 0.63 0.005% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 15.50 +/- 0.43 0.003% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 19.10 +/- 0.38 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG1 VAL 75 - HA VAL 75 2.89 +/- 0.31 99.993% * 99.9055% (1.00 10.00 4.00 83.14) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.80 +/- 0.87 0.007% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.04 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG2 VAL 75 - HA VAL 75 2.30 +/- 0.13 99.989% * 99.9036% (1.00 10.00 4.00 83.14) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.11 +/- 1.09 0.011% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HA VAL 75 - HB VAL 75 2.75 +/- 0.26 99.984% * 99.7003% (1.00 10.00 3.44 83.14) = 100.000% kept HD3 PRO 58 - HB VAL 75 15.35 +/- 0.74 0.004% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 18.22 +/- 0.96 0.002% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 14.22 +/- 0.81 0.007% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.78 +/- 0.51 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T QG1 VAL 75 - HB VAL 75 2.14 +/- 0.01 99.999% * 99.9055% (1.00 10.00 3.44 83.14) = 100.000% kept QD1 LEU 115 - HB VAL 75 14.06 +/- 1.08 0.001% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.1: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.989% * 99.0442% (1.00 10.00 3.31 83.14) = 100.000% kept T QG2 VAL 42 - HB VAL 75 10.35 +/- 1.20 0.011% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T HA VAL 75 - QG1 VAL 75 2.89 +/- 0.31 99.916% * 99.6578% (1.00 10.00 4.00 83.14) = 100.000% kept T HA ALA 61 - QG1 VAL 75 12.04 +/- 1.18 0.036% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 12.68 +/- 1.16 0.025% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.92 +/- 0.53 0.016% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 15.15 +/- 1.24 0.008% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.04 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.1: * O T HB VAL 75 - QG1 VAL 75 2.14 +/- 0.01 99.834% * 99.7607% (1.00 10.00 3.44 83.14) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.47 +/- 0.49 0.149% * 0.0308% (0.31 1.00 0.02 27.77) = 0.000% QD2 LEU 40 - QG1 VAL 75 11.39 +/- 0.89 0.005% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 11.23 +/- 0.77 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 11.83 +/- 0.90 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 12.65 +/- 1.03 0.003% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.53 +/- 1.09 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG2 VAL 75 - QG1 VAL 75 2.08 +/- 0.02 99.973% * 99.9036% (1.00 10.00 4.00 83.14) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 8.75 +/- 1.16 0.027% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T HA VAL 75 - QG2 VAL 75 2.30 +/- 0.13 99.988% * 99.8572% (1.00 10.00 4.00 83.14) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.69 +/- 0.60 0.003% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.87 +/- 0.64 0.006% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.65 +/- 0.42 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 15.42 +/- 0.57 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.1: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.01 99.816% * 99.7607% (1.00 10.00 3.31 83.14) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.23 +/- 0.29 0.165% * 0.0308% (0.31 1.00 0.02 27.77) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.77 +/- 0.48 0.006% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.32 +/- 0.69 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 11.39 +/- 0.58 0.004% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 13.11 +/- 0.56 0.002% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 14.31 +/- 0.59 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.1: * O T QG1 VAL 75 - QG2 VAL 75 2.08 +/- 0.02 99.998% * 99.9055% (1.00 10.00 4.00 83.14) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 12.50 +/- 0.86 0.002% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.91, residual support = 36.3: * O T HB2 ASP- 76 - HA ASP- 76 2.96 +/- 0.06 95.459% * 99.1090% (1.00 10.00 2.91 36.26) = 99.998% kept HB2 ASP- 78 - HA ASP- 76 5.58 +/- 0.46 2.370% * 0.0720% (0.73 1.00 0.02 4.46) = 0.002% T QE LYS+ 66 - HA LEU 67 7.09 +/- 0.74 0.664% * 0.0362% (0.04 10.00 0.02 10.70) = 0.000% HB2 ASN 69 - HA LEU 67 6.23 +/- 0.75 1.482% * 0.0159% (0.16 1.00 0.02 3.03) = 0.000% T QE LYS+ 33 - HA LEU 67 14.16 +/- 2.40 0.017% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.65 +/- 1.45 0.002% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 20.75 +/- 0.79 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 15.69 +/- 0.62 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 23.33 +/- 0.60 0.000% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.18 +/- 0.46 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.99 +/- 0.83 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 22.46 +/- 0.80 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 36.3: * O T HB3 ASP- 76 - HA ASP- 76 2.71 +/- 0.18 99.891% * 99.2676% (0.87 10.00 3.00 36.26) = 100.000% kept HG3 MET 92 - HA ASP- 76 10.72 +/- 0.66 0.030% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.61 +/- 0.36 0.011% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 11.11 +/- 0.74 0.025% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.10 +/- 0.72 0.002% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 11.55 +/- 1.12 0.022% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 13.54 +/- 1.30 0.008% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.13 +/- 0.43 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 14.45 +/- 0.42 0.005% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 18.43 +/- 0.74 0.001% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 23.68 +/- 1.07 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.93 +/- 0.61 0.004% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 25.68 +/- 1.18 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.86 +/- 0.96 0.001% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 26.21 +/- 1.45 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 28.58 +/- 0.99 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 2.91, residual support = 36.3: * O T HA ASP- 76 - HB2 ASP- 76 2.96 +/- 0.06 99.286% * 99.3094% (1.00 10.00 2.91 36.26) = 100.000% kept T HA LEU 67 - QE LYS+ 66 7.09 +/- 0.74 0.694% * 0.0515% (0.05 10.00 0.02 10.70) = 0.000% T HA LEU 67 - QE LYS+ 33 14.16 +/- 2.40 0.017% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.65 +/- 1.45 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 20.75 +/- 0.79 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 23.33 +/- 0.60 0.000% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.91, residual support = 36.3: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.921% * 98.9845% (0.87 10.00 2.91 36.26) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.75 +/- 2.22 0.063% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.55 +/- 1.18 0.011% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 12.58 +/- 0.69 0.001% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.09 +/- 1.06 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 11.60 +/- 0.85 0.001% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.23 +/- 1.76 0.001% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.29 +/- 0.47 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 19.42 +/- 1.69 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 14.59 +/- 1.02 0.000% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.75 +/- 1.11 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.50 +/- 0.41 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.18 +/- 0.96 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 18.26 +/- 1.40 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 21.11 +/- 0.83 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.98 +/- 0.63 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.54 +/- 1.12 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.86 +/- 1.33 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 23.62 +/- 1.28 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.09 +/- 0.78 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 20.97 +/- 1.59 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 25.32 +/- 1.71 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 25.61 +/- 0.86 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 25.78 +/- 1.58 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 36.3: * O T HA ASP- 76 - HB3 ASP- 76 2.71 +/- 0.18 100.000% * 99.7513% (0.87 10.00 3.00 36.26) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 23.68 +/- 1.07 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 2.91, residual support = 36.3: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 96.673% * 99.3726% (0.87 10.00 2.91 36.26) = 99.998% kept HB2 ASP- 78 - HB3 ASP- 76 3.67 +/- 1.18 3.327% * 0.0722% (0.63 1.00 0.02 4.46) = 0.002% T QE LYS+ 33 - HB3 ASP- 76 19.42 +/- 1.69 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.75 +/- 1.11 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 15.89 +/- 0.79 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 26.00 +/- 0.96 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.44 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 = 37.6: * O T HB THR 77 - HA THR 77 2.55 +/- 0.05 99.554% * 99.3000% (1.00 10.00 3.00 37.63) = 100.000% kept HA GLU- 79 - HA THR 77 6.50 +/- 0.17 0.370% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 9.29 +/- 0.33 0.044% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 11.71 +/- 0.90 0.012% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 12.65 +/- 0.58 0.007% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 13.35 +/- 0.94 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.01 +/- 0.71 0.006% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.91 +/- 0.47 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 24.39 +/- 0.29 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.76 +/- 1.77 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 32.55 +/- 3.61 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 29.58 +/- 3.43 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.6: * O T QG2 THR 77 - HA THR 77 2.43 +/- 0.07 99.951% * 99.7982% (1.00 10.00 3.00 37.63) = 100.000% kept QG2 THR 23 - HA THR 77 9.59 +/- 0.93 0.036% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA THR 77 11.12 +/- 0.75 0.012% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 16.11 +/- 0.61 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 24.47 +/- 0.49 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.84 +/- 1.55 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 37.6: * O T HA THR 77 - HB THR 77 2.55 +/- 0.05 99.748% * 99.9104% (1.00 10.00 3.00 37.63) = 100.000% kept HD2 PRO 93 - HB THR 77 7.18 +/- 0.59 0.247% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 13.34 +/- 0.50 0.005% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.79, residual support = 37.6: * O T QG2 THR 77 - HB THR 77 2.16 +/- 0.01 99.981% * 99.5496% (1.00 10.00 2.79 37.63) = 100.000% kept T QG2 THR 23 - HB THR 77 11.51 +/- 0.90 0.005% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% QB ALA 88 - HB THR 77 9.80 +/- 0.72 0.013% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 14.89 +/- 0.63 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.84 +/- 0.50 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.78 +/- 1.51 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 37.6: * O T HA THR 77 - QG2 THR 77 2.43 +/- 0.07 98.668% * 99.9104% (1.00 10.00 3.00 37.63) = 99.999% kept HD2 PRO 93 - QG2 THR 77 5.13 +/- 0.47 1.314% * 0.0448% (0.45 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - QG2 THR 77 10.29 +/- 0.46 0.018% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.79, residual support = 37.6: * O T HB THR 77 - QG2 THR 77 2.16 +/- 0.01 99.748% * 99.3000% (1.00 10.00 2.79 37.63) = 100.000% kept HA ASP- 44 - QG2 THR 77 6.63 +/- 0.25 0.123% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.40 +/- 0.34 0.065% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 8.50 +/- 0.71 0.030% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 11.07 +/- 0.64 0.006% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 8.83 +/- 0.61 0.024% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 12.48 +/- 0.78 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 15.30 +/- 0.31 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 20.09 +/- 0.36 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.50 +/- 1.41 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 27.20 +/- 2.74 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 24.70 +/- 2.58 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 3.05, residual support = 37.2: * O T HB2 ASP- 78 - HA ASP- 78 2.99 +/- 0.08 98.287% * 99.6931% (1.00 10.00 3.05 37.17) = 99.999% kept HB2 ASP- 76 - HA ASP- 78 5.98 +/- 0.38 1.647% * 0.0724% (0.73 1.00 0.02 4.46) = 0.001% HB2 ASP- 86 - HA ASP- 78 10.55 +/- 0.94 0.063% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.03 +/- 0.94 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.98 +/- 1.65 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.06 +/- 1.25 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.09 +/- 0.50 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.2: * O T HB3 ASP- 78 - HA ASP- 78 2.67 +/- 0.18 99.939% * 99.8720% (1.00 10.00 2.31 37.17) = 100.000% kept QB CYS 50 - HA ASP- 78 9.89 +/- 0.83 0.046% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.99 +/- 1.00 0.015% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.70 +/- 0.61 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 24.27 +/- 1.81 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 3.05, residual support = 37.2: * O T HA ASP- 78 - HB2 ASP- 78 2.99 +/- 0.08 99.116% * 99.8154% (1.00 10.00 3.05 37.17) = 100.000% kept HA LEU 80 - HB2 ASP- 78 7.11 +/- 0.75 0.729% * 0.0486% (0.49 1.00 0.02 5.68) = 0.000% HA THR 23 - HB2 ASP- 78 9.70 +/- 1.27 0.115% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 11.65 +/- 1.28 0.040% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.75 +/- 0.45 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 2.48, residual support = 37.2: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.978% * 99.8720% (1.00 10.00 2.48 37.17) = 100.000% kept QB CYS 50 - HB2 ASP- 78 8.89 +/- 1.28 0.020% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 11.13 +/- 0.96 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 26.70 +/- 0.79 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 24.89 +/- 1.96 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.2: * O T HA ASP- 78 - HB3 ASP- 78 2.67 +/- 0.18 99.669% * 99.8154% (1.00 10.00 2.31 37.17) = 100.000% kept HA LEU 80 - HB3 ASP- 78 7.81 +/- 0.90 0.282% * 0.0486% (0.49 1.00 0.02 5.68) = 0.000% HA THR 23 - HB3 ASP- 78 10.79 +/- 1.22 0.036% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 12.78 +/- 1.44 0.013% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.45 +/- 0.47 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 2.48, residual support = 37.2: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.761% * 99.6931% (1.00 10.00 2.48 37.17) = 100.000% kept HB2 ASP- 76 - HB3 ASP- 78 5.16 +/- 0.65 0.238% * 0.0724% (0.73 1.00 0.02 4.46) = 0.000% HB2 ASP- 86 - HB3 ASP- 78 12.82 +/- 1.60 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.93 +/- 1.25 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.95 +/- 1.81 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.77 +/- 1.39 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.72 +/- 0.80 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 54.3: * O T HB2 GLU- 79 - HA GLU- 79 2.58 +/- 0.11 99.983% * 98.4729% (1.00 10.00 4.15 54.30) = 100.000% kept HG2 MET 92 - HA GLU- 79 13.57 +/- 1.05 0.006% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 12.94 +/- 1.24 0.007% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 14.93 +/- 0.98 0.003% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.69 +/- 1.24 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 20.87 +/- 1.18 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 28.42 +/- 3.67 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 54.3: * O T QG GLU- 79 - HA GLU- 79 2.76 +/- 0.15 99.998% * 99.7507% (1.00 10.00 3.50 54.30) = 100.000% kept QG GLN 32 - HA GLU- 79 19.50 +/- 2.04 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 19.90 +/- 0.59 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.58 +/- 0.59 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 27.10 +/- 0.77 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 28.63 +/- 0.91 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.01 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 54.3: * O T HA GLU- 79 - HB2 GLU- 79 2.58 +/- 0.11 99.803% * 99.4064% (1.00 10.00 4.15 54.30) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.55 +/- 0.33 0.174% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 11.79 +/- 0.71 0.012% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 13.59 +/- 0.47 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 15.63 +/- 0.54 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.14 +/- 0.74 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 21.49 +/- 1.11 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.68 +/- 0.95 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 29.88 +/- 4.15 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 54.3: * O T QG GLU- 79 - HB2 GLU- 79 2.39 +/- 0.06 99.998% * 99.7507% (1.00 10.00 3.30 54.30) = 100.000% kept QG GLN 32 - HB2 GLU- 79 18.24 +/- 1.99 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 18.26 +/- 0.69 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.68 +/- 0.99 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 25.58 +/- 0.65 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 26.82 +/- 1.15 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 54.3: * O T HA GLU- 79 - QG GLU- 79 2.76 +/- 0.15 99.835% * 99.4064% (1.00 10.00 3.50 54.30) = 100.000% kept HB THR 77 - QG GLU- 79 8.50 +/- 0.14 0.121% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 11.49 +/- 0.81 0.023% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.35 +/- 0.35 0.013% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.08 +/- 0.58 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 15.98 +/- 0.63 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 19.26 +/- 1.55 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 21.68 +/- 1.33 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 26.18 +/- 3.91 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 54.3: * O T HB2 GLU- 79 - QG GLU- 79 2.39 +/- 0.06 99.950% * 99.5443% (1.00 10.00 3.30 54.30) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 9.34 +/- 1.35 0.044% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 13.39 +/- 1.01 0.004% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 14.79 +/- 0.71 0.002% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 18.68 +/- 0.94 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 21.31 +/- 1.88 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.66 +/- 3.62 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.53, residual support = 84.1: * T QD1 LEU 80 - HA LEU 80 2.51 +/- 0.46 99.966% * 98.6414% (0.65 10.00 5.53 84.07) = 100.000% kept T QD2 LEU 98 - HA LEU 80 15.57 +/- 2.57 0.005% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 11.45 +/- 1.99 0.022% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 15.22 +/- 2.27 0.005% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 20.00 +/- 1.18 0.001% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.80 +/- 1.06 0.002% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.03 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.45, residual support = 84.1: * O HA LEU 80 - HB2 LEU 80 2.77 +/- 0.19 99.090% * 98.9043% (1.00 5.45 84.07) = 99.998% kept HA ASP- 78 - HB2 LEU 80 6.53 +/- 0.49 0.706% * 0.1768% (0.49 0.02 5.68) = 0.001% HA THR 23 - HB2 LEU 80 8.92 +/- 2.17 0.156% * 0.2908% (0.80 0.02 0.02) = 0.000% HB THR 23 - HB2 LEU 80 10.42 +/- 1.41 0.047% * 0.3505% (0.97 0.02 0.02) = 0.000% HA ASP- 105 - HB2 LEU 80 21.67 +/- 3.54 0.001% * 0.2776% (0.76 0.02 0.02) = 0.000% Distance limit 3.46 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 = 3.81, residual support = 84.1: * O T QD1 LEU 80 - HB2 LEU 80 2.43 +/- 0.26 99.965% * 97.5236% (0.65 10.00 3.81 84.07) = 100.000% kept T QG2 VAL 41 - HB2 LEU 80 14.58 +/- 2.95 0.005% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 14.58 +/- 3.29 0.006% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 11.34 +/- 2.46 0.022% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 19.11 +/- 2.16 0.001% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 16.87 +/- 2.04 0.002% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.03 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.647, support = 5.53, residual support = 84.1: * T HA LEU 80 - QD1 LEU 80 2.51 +/- 0.46 96.627% * 98.9631% (0.65 10.00 5.53 84.07) = 99.998% kept HA ASP- 78 - QD1 LEU 80 6.87 +/- 0.91 2.138% * 0.0482% (0.31 1.00 0.02 5.68) = 0.001% HA THR 23 - QD1 LEU 80 7.27 +/- 2.50 0.831% * 0.0792% (0.52 1.00 0.02 0.02) = 0.001% HB THR 23 - QD1 LEU 80 8.21 +/- 1.91 0.205% * 0.0955% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD2 LEU 98 8.13 +/- 0.74 0.176% * 0.0434% (0.28 1.00 0.02 4.58) = 0.000% T HA LEU 80 - QD2 LEU 98 15.57 +/- 2.57 0.004% * 0.5673% (0.37 10.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.32 +/- 1.27 0.010% * 0.0454% (0.30 1.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 13.97 +/- 1.00 0.006% * 0.0547% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 18.73 +/- 3.52 0.002% * 0.0756% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 17.26 +/- 1.05 0.002% * 0.0276% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.03 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 = 108.3: * O T QB LYS+ 81 - HA LYS+ 81 2.39 +/- 0.11 99.923% * 97.5498% (1.00 10.00 4.97 108.28) = 100.000% kept HB3 GLN 90 - HA LYS+ 81 9.31 +/- 0.95 0.035% * 0.0967% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 9.99 +/- 1.93 0.038% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 18.71 +/- 2.32 0.001% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 15.72 +/- 1.65 0.002% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 17.51 +/- 1.76 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 18.11 +/- 1.30 0.001% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 22.93 +/- 1.73 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 19.95 +/- 1.77 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 32.72 +/- 0.79 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 23.92 +/- 2.51 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 25.26 +/- 1.68 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 31.25 +/- 2.65 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 24.56 +/- 1.57 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 31.29 +/- 1.72 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 108.3: * O T QG LYS+ 81 - HA LYS+ 81 2.46 +/- 0.35 99.997% * 98.1658% (1.00 10.00 5.25 108.28) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 21.40 +/- 2.12 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 25.26 +/- 1.96 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 15.86 +/- 1.25 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 20.96 +/- 1.47 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.02 A, kept. Peak 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 108.3: * T QD LYS+ 81 - HA LYS+ 81 3.42 +/- 0.83 99.981% * 99.7569% (1.00 10.00 3.44 108.28) = 100.000% kept HB VAL 43 - HA LYS+ 81 16.34 +/- 1.82 0.017% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 28.77 +/- 1.91 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 25.70 +/- 0.78 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 108.3: * T QE LYS+ 81 - HA LYS+ 81 3.52 +/- 0.44 99.540% * 99.9825% (1.00 10.00 3.44 108.28) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 13.91 +/- 2.91 0.460% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.93 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 = 108.3: * O T HA LYS+ 81 - QB LYS+ 81 2.39 +/- 0.11 99.897% * 98.7606% (1.00 10.00 4.97 108.28) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.72 +/- 0.34 0.093% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 18.15 +/- 2.45 0.001% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 15.72 +/- 1.65 0.002% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 12.30 +/- 1.24 0.007% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 22.49 +/- 1.37 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 17.26 +/- 2.66 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 28.07 +/- 2.19 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.81 +/- 1.03 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 33.33 +/- 1.55 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 25.89 +/- 1.34 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 28.70 +/- 1.25 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 24.06 +/- 1.35 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 33.22 +/- 1.16 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 108.3: * O T QG LYS+ 81 - QB LYS+ 81 2.09 +/- 0.03 99.983% * 97.8497% (1.00 10.00 5.29 108.28) = 100.000% kept T QG LYS+ 81 - HB3 PRO 52 14.88 +/- 1.73 0.001% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 81 21.00 +/- 1.79 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 23.14 +/- 1.85 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 16.97 +/- 1.04 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 9.65 +/- 0.95 0.012% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 15.30 +/- 1.46 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 13.05 +/- 1.18 0.002% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 20.77 +/- 1.40 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 27.42 +/- 1.12 0.000% * 0.0938% (0.10 10.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 108.3: * O T QD LYS+ 81 - QB LYS+ 81 2.29 +/- 0.18 99.996% * 99.6151% (1.00 10.00 3.74 108.28) = 100.000% kept T QD LYS+ 81 - HB3 PRO 52 15.12 +/- 1.88 0.002% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 43 - QB LYS+ 81 16.09 +/- 1.66 0.001% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.13 +/- 1.26 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 23.64 +/- 1.10 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 27.15 +/- 1.63 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 25.22 +/- 1.21 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.41 +/- 1.11 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 108.3: * QE LYS+ 81 - QB LYS+ 81 2.41 +/- 0.43 99.870% * 99.8347% (1.00 3.74 108.28) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 13.47 +/- 3.25 0.042% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 8.60 +/- 0.49 0.084% * 0.0107% (0.02 0.02 2.14) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.78 +/- 1.73 0.004% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 108.3: * O T HA LYS+ 81 - QG LYS+ 81 2.46 +/- 0.35 99.805% * 98.8267% (1.00 10.00 5.25 108.28) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.33 +/- 0.39 0.094% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.12 +/- 0.45 0.053% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 9.84 +/- 0.80 0.039% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 16.87 +/- 1.95 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 21.40 +/- 2.12 0.000% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 25.26 +/- 1.96 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 17.07 +/- 2.41 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 18.48 +/- 0.96 0.001% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.22 +/- 1.55 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 24.40 +/- 2.72 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 20.22 +/- 0.74 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 27.76 +/- 1.95 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 16.84 +/- 1.40 0.002% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 22.55 +/- 1.02 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 21.69 +/- 1.30 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 25.39 +/- 1.23 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 22.54 +/- 1.31 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 32.54 +/- 1.58 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 20.88 +/- 0.52 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 27.59 +/- 0.96 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.817, support = 5.38, residual support = 120.9: * O T QB LYS+ 81 - QG LYS+ 81 2.09 +/- 0.03 44.659% * 57.8388% (1.00 10.00 5.29 108.28) = 69.847% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 29.721% * 26.7248% (0.46 10.00 5.69 156.66) = 21.478% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.31 +/- 0.12 25.265% * 12.6979% (0.22 10.00 5.32 133.92) = 8.675% kept HB3 GLN 30 - HG2 LYS+ 33 5.66 +/- 0.72 0.164% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 106 6.14 +/- 0.93 0.104% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 9.15 +/- 1.71 0.013% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.47 +/- 0.36 0.055% * 0.0114% (0.20 1.00 0.02 19.35) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.17 +/- 1.88 0.008% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 16.99 +/- 1.38 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 10.45 +/- 1.85 0.006% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.02 +/- 0.98 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 14.88 +/- 1.73 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 20.48 +/- 1.51 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 16.69 +/- 2.33 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 19.02 +/- 0.77 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.35 +/- 1.66 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.96 +/- 1.34 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 23.14 +/- 1.85 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 21.00 +/- 1.79 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.06 +/- 0.97 0.001% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 16.97 +/- 1.04 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.65 +/- 1.31 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 17.90 +/- 1.64 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.02 +/- 1.40 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.98 +/- 0.51 0.001% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 22.83 +/- 1.94 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 23.82 +/- 1.23 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.22 +/- 1.31 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.91 +/- 1.04 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 21.24 +/- 0.78 0.000% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.56 +/- 1.06 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 27.42 +/- 1.12 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.94 +/- 0.60 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 17.07 +/- 0.93 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 22.55 +/- 1.08 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.15 +/- 1.68 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 29.33 +/- 0.65 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 28.44 +/- 2.17 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.04 +/- 1.43 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 22.14 +/- 1.94 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 29.76 +/- 1.41 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 24.53 +/- 1.45 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.93 +/- 0.84 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.33 +/- 1.24 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 28.63 +/- 1.75 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 108.3: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.01 99.982% * 98.8994% (1.00 10.00 4.12 108.28) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 9.89 +/- 0.72 0.009% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 12.96 +/- 0.91 0.002% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.80 +/- 0.45 0.003% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 12.30 +/- 1.46 0.003% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 15.52 +/- 1.31 0.001% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 14.72 +/- 1.48 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 23.80 +/- 1.78 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 21.82 +/- 1.82 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 22.48 +/- 0.95 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 26.71 +/- 1.40 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 23.63 +/- 0.57 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 108.3: * O QE LYS+ 81 - QG LYS+ 81 2.22 +/- 0.14 99.630% * 99.5184% (1.00 4.12 108.28) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 12.30 +/- 2.76 0.370% * 0.0847% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 24.01 +/- 2.26 0.000% * 0.2314% (0.48 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 21.62 +/- 1.57 0.000% * 0.1064% (0.22 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 23.94 +/- 0.52 0.000% * 0.0186% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.46 +/- 1.10 0.000% * 0.0405% (0.08 0.02 0.02) = 0.000% Distance limit 3.91 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 = 108.3: * T HA LYS+ 81 - QD LYS+ 81 3.42 +/- 0.83 99.963% * 99.7133% (1.00 10.00 3.44 108.28) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 17.00 +/- 2.25 0.027% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 18.47 +/- 2.48 0.007% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 29.11 +/- 1.90 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 22.46 +/- 1.42 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 33.45 +/- 1.56 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 28.36 +/- 1.37 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 108.3: * O T QB LYS+ 81 - QD LYS+ 81 2.29 +/- 0.18 99.869% * 98.9997% (1.00 10.00 3.74 108.28) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 8.95 +/- 2.05 0.104% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 11.14 +/- 2.09 0.021% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 15.12 +/- 1.88 0.002% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 16.67 +/- 2.62 0.002% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 17.98 +/- 1.52 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 17.47 +/- 1.53 0.001% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 21.61 +/- 1.48 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 19.19 +/- 1.68 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 24.10 +/- 2.10 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 24.88 +/- 1.42 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 22.51 +/- 2.10 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 30.26 +/- 1.04 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 29.74 +/- 2.25 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 29.43 +/- 1.80 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.01 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 108.3: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.01 99.999% * 98.1658% (1.00 10.00 4.12 108.28) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 21.82 +/- 1.82 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 23.80 +/- 1.78 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 14.72 +/- 1.45 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 20.81 +/- 1.53 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 108.3: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.02 99.680% * 99.8834% (1.00 3.00 108.28) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.96 +/- 2.74 0.320% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.30 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 = 108.3: * T HA LYS+ 81 - QE LYS+ 81 3.52 +/- 0.44 99.969% * 99.7133% (1.00 10.00 3.44 108.28) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 16.81 +/- 2.23 0.021% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 18.69 +/- 2.70 0.007% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 29.32 +/- 2.17 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 22.25 +/- 1.21 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 33.33 +/- 1.68 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 28.38 +/- 1.24 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.03 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.9: * O T HB2 SER 82 - HA SER 82 2.76 +/- 0.10 99.333% * 97.1708% (0.95 10.00 2.96 34.86) = 100.000% kept HA GLU- 29 - HA GLU- 25 6.93 +/- 0.53 0.448% * 0.0289% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 8.28 +/- 0.61 0.153% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 15.00 +/- 2.45 0.012% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HA GLU- 25 13.16 +/- 4.22 0.020% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 11.47 +/- 0.61 0.021% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 19.42 +/- 0.71 0.001% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 14.06 +/- 0.65 0.006% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.16 +/- 0.53 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 17.95 +/- 1.66 0.002% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 16.91 +/- 0.33 0.002% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 22.00 +/- 3.53 0.001% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 29.29 +/- 1.87 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 24.68 +/- 0.86 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 25.58 +/- 3.90 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 21.68 +/- 1.82 0.000% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 28.25 +/- 3.29 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 23.12 +/- 0.91 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 30.11 +/- 1.03 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 28.47 +/- 0.83 0.000% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.9: * O T HB3 SER 82 - HA SER 82 2.94 +/- 0.12 99.845% * 98.8194% (1.00 10.00 2.00 34.86) = 100.000% kept T HB3 SER 82 - HA GLU- 25 13.45 +/- 3.84 0.021% * 0.3201% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.32 +/- 0.18 0.055% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.99 +/- 0.36 0.066% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.16 +/- 1.66 0.002% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 18.45 +/- 1.83 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 18.14 +/- 1.48 0.002% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.58 +/- 0.87 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 21.45 +/- 1.06 0.001% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 21.16 +/- 2.53 0.001% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 23.72 +/- 2.81 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 20.78 +/- 1.17 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 30.13 +/- 2.32 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 31.51 +/- 2.43 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 24.55 +/- 0.93 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 30.68 +/- 3.00 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 27.00 +/- 1.63 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 24.45 +/- 0.98 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 34.9: * O T HA SER 82 - HB2 SER 82 2.76 +/- 0.10 99.894% * 97.8439% (0.95 10.00 2.96 34.86) = 100.000% kept T HA GLU- 25 - HB2 SER 82 13.16 +/- 4.22 0.020% * 0.5935% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 15.00 +/- 2.45 0.012% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.32 +/- 0.41 0.038% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 19.42 +/- 0.71 0.001% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 11.61 +/- 0.39 0.019% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.16 +/- 0.53 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 12.76 +/- 0.32 0.010% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 16.42 +/- 0.69 0.002% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 29.29 +/- 1.87 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 21.56 +/- 1.25 0.000% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 19.97 +/- 0.92 0.001% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.32 +/- 0.77 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.03 +/- 0.44 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 29.42 +/- 0.77 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 34.9: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.730% * 96.7159% (0.95 10.00 2.38 34.86) = 100.000% kept HB THR 39 - HA VAL 70 5.07 +/- 0.67 0.231% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.85 +/- 0.61 0.014% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.90 +/- 0.36 0.006% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 15.62 +/- 2.24 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 12.96 +/- 1.42 0.001% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 7.87 +/- 0.52 0.013% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.90 +/- 0.20 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 19.18 +/- 1.45 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 12.53 +/- 0.93 0.001% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.39 +/- 0.56 0.001% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 14.71 +/- 0.65 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 27.38 +/- 2.60 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 21.43 +/- 3.35 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 25.92 +/- 0.52 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 19.09 +/- 1.28 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.37 +/- 0.97 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 25.30 +/- 2.04 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 28.11 +/- 2.94 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 29.70 +/- 2.79 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.77 +/- 0.57 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 28.52 +/- 3.56 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 27.33 +/- 1.46 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 26.42 +/- 2.14 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 20.65 +/- 0.59 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.31 +/- 1.39 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 28.85 +/- 0.80 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 34.9: * O T HA SER 82 - HB3 SER 82 2.94 +/- 0.12 99.977% * 99.1601% (1.00 10.00 2.00 34.86) = 100.000% kept T HA GLU- 25 - HB3 SER 82 13.45 +/- 3.84 0.021% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% T HA CYS 53 - HB3 SER 82 19.88 +/- 0.92 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 22.01 +/- 1.23 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 29.45 +/- 0.91 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 34.9: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.997% * 97.6038% (0.95 10.00 2.38 34.86) = 100.000% kept T HA SER 48 - HB3 SER 82 15.62 +/- 2.24 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 SER 82 10.24 +/- 0.60 0.003% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 18.50 +/- 1.14 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 19.79 +/- 3.86 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 27.38 +/- 2.60 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 23.17 +/- 4.41 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 23.31 +/- 1.28 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 25.99 +/- 3.80 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 29.26 +/- 1.70 0.000% * 0.0424% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.3: * O T HB VAL 83 - HA VAL 83 2.98 +/- 0.13 99.989% * 96.5761% (0.90 10.00 3.97 87.28) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 18.70 +/- 1.74 0.002% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 18.62 +/- 0.76 0.002% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 27.45 +/- 1.16 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 28.06 +/- 3.86 0.000% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 16.36 +/- 0.95 0.004% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 21.70 +/- 2.56 0.001% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 23.23 +/- 4.05 0.001% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 27.19 +/- 3.07 0.000% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 24.12 +/- 2.68 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 32.48 +/- 2.53 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 33.75 +/- 2.41 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.23, residual support = 87.3: * O T QG1 VAL 83 - HA VAL 83 2.32 +/- 0.11 99.619% * 99.5865% (0.87 10.00 4.23 87.28) = 100.000% kept QD2 LEU 80 - HA VAL 83 6.90 +/- 0.48 0.156% * 0.0919% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA VAL 83 6.55 +/- 0.36 0.222% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 14.73 +/- 2.26 0.002% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 20.60 +/- 1.63 0.000% * 0.0877% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 19.35 +/- 1.97 0.000% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 23.22 +/- 3.09 0.000% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 4.41, residual support = 87.3: * O T QG2 VAL 83 - HA VAL 83 2.56 +/- 0.19 99.071% * 99.8380% (1.00 10.00 4.41 87.28) = 99.999% kept QD1 ILE 89 - HA VAL 83 5.71 +/- 0.68 0.926% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 15.35 +/- 3.12 0.003% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.3: * O T HA VAL 83 - HB VAL 83 2.98 +/- 0.13 99.993% * 97.8171% (0.90 10.00 3.97 87.28) = 100.000% kept T HD2 PRO 58 - HB VAL 83 21.45 +/- 1.10 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB VAL 83 25.86 +/- 3.41 0.000% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 15.68 +/- 1.12 0.006% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 27.13 +/- 3.17 0.000% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.28, residual support = 87.3: * O T QG1 VAL 83 - HB VAL 83 2.12 +/- 0.01 98.941% * 99.5865% (0.78 10.00 4.28 87.28) = 99.999% kept QD2 LEU 80 - HB VAL 83 5.21 +/- 0.77 0.625% * 0.0919% (0.72 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HB VAL 83 5.62 +/- 0.56 0.430% * 0.0286% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 12.78 +/- 2.15 0.003% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 18.82 +/- 1.67 0.000% * 0.0877% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 17.38 +/- 1.93 0.000% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 21.76 +/- 2.79 0.000% * 0.1108% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.47, residual support = 87.3: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.590% * 99.8380% (0.90 10.00 4.47 87.28) = 100.000% kept QD1 ILE 89 - HB VAL 83 5.58 +/- 0.68 0.407% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 13.69 +/- 2.85 0.002% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.23, residual support = 87.3: * O T HA VAL 83 - QG1 VAL 83 2.32 +/- 0.11 99.997% * 99.7372% (0.87 10.00 4.23 87.28) = 100.000% kept HB2 CYS 53 - QG1 VAL 83 14.53 +/- 0.91 0.002% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 19.11 +/- 1.10 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG1 VAL 83 20.84 +/- 3.63 0.000% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 21.96 +/- 3.42 0.000% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 4.28, residual support = 87.3: * O T HB VAL 83 - QG1 VAL 83 2.12 +/- 0.01 99.994% * 99.3915% (0.78 10.00 4.28 87.28) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 14.04 +/- 1.82 0.002% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 14.82 +/- 0.80 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 13.35 +/- 1.14 0.002% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 17.84 +/- 3.64 0.000% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 17.95 +/- 2.47 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 21.28 +/- 3.05 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 21.48 +/- 3.55 0.000% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 21.54 +/- 1.38 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 18.10 +/- 2.52 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 25.65 +/- 2.64 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 26.68 +/- 2.55 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.75, residual support = 87.3: * O T QG2 VAL 83 - QG1 VAL 83 2.09 +/- 0.04 99.651% * 99.0399% (0.87 10.00 4.75 87.28) = 99.997% kept T QD1 ILE 89 - QG1 VAL 83 5.60 +/- 0.74 0.338% * 0.8882% (0.78 10.00 0.02 0.02) = 0.003% QD2 LEU 31 - QG1 VAL 83 10.90 +/- 2.93 0.010% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 62.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 87.3: * O T HA VAL 83 - QG2 VAL 83 2.56 +/- 0.19 99.992% * 99.7372% (1.00 10.00 4.41 87.28) = 100.000% kept HB2 CYS 53 - QG2 VAL 83 13.10 +/- 0.85 0.006% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 17.69 +/- 0.98 0.001% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QG2 VAL 83 21.25 +/- 2.82 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 22.59 +/- 2.64 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.47, residual support = 87.3: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.990% * 99.3915% (0.90 10.00 4.47 87.28) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 13.68 +/- 1.70 0.002% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 11.41 +/- 1.06 0.005% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 13.79 +/- 0.74 0.001% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 15.83 +/- 2.30 0.001% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 20.26 +/- 2.60 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 17.88 +/- 2.96 0.000% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 21.06 +/- 1.21 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 22.02 +/- 2.88 0.000% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 19.00 +/- 1.92 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 24.67 +/- 2.20 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 25.76 +/- 2.10 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.865, support = 4.74, residual support = 87.1: * O T QG1 VAL 83 - QG2 VAL 83 2.09 +/- 0.04 96.627% * 92.5486% (0.87 10.00 4.75 87.28) = 99.757% kept T QG2 ILE 89 - QG2 VAL 83 3.88 +/- 0.47 3.061% * 7.0937% (0.25 10.00 0.53 0.02) = 0.242% QD2 LEU 80 - QG2 VAL 83 5.62 +/- 0.51 0.302% * 0.0854% (0.80 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QG2 VAL 83 11.02 +/- 1.65 0.006% * 0.0439% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 15.13 +/- 1.58 0.001% * 0.0815% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 14.15 +/- 1.72 0.001% * 0.0439% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 17.56 +/- 2.41 0.000% * 0.1030% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 62.25 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.87, residual support = 18.1: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.925% * 99.1332% (0.93 10.00 2.87 18.13) = 100.000% kept HB3 LEU 80 - HA ALA 84 7.31 +/- 0.68 0.072% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 13.86 +/- 0.84 0.001% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 16.82 +/- 0.77 0.000% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 17.86 +/- 1.63 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 22.12 +/- 2.44 0.000% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 20.11 +/- 2.22 0.000% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 18.08 +/- 1.16 0.000% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 21.95 +/- 2.26 0.000% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 23.51 +/- 0.97 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.95 +/- 0.96 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 28.67 +/- 1.38 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 22.21 +/- 1.27 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 27.86 +/- 2.89 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 29.64 +/- 1.82 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 28.13 +/- 1.03 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 32.35 +/- 2.30 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 2.87, residual support = 18.1: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.891% * 99.6067% (0.93 10.00 2.87 18.13) = 100.000% kept HB2 TRP 49 - QB ALA 84 10.56 +/- 2.41 0.106% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QB ALA 84 12.77 +/- 1.53 0.003% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 21.72 +/- 1.09 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 21.88 +/- 0.81 0.000% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.28, residual support = 18.1: * O T QB SER 85 - HA SER 85 2.36 +/- 0.09 76.527% * 98.0072% (1.00 10.00 2.28 18.09) = 99.991% kept HA ALA 88 - HA SER 85 3.05 +/- 0.77 23.448% * 0.0272% (0.28 1.00 0.02 0.02) = 0.009% T QB SER 48 - HA SER 85 11.96 +/- 2.01 0.020% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.43 +/- 1.81 0.001% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 19.28 +/- 2.51 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 85 15.71 +/- 1.41 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 15.21 +/- 2.04 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 26.88 +/- 1.13 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 33.04 +/- 0.70 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 34.74 +/- 0.67 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 29.61 +/- 2.75 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 34.61 +/- 0.91 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 33.75 +/- 1.26 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 0.998, support = 2.28, residual support = 18.0: * O T HA SER 85 - QB SER 85 2.36 +/- 0.09 95.551% * 91.5903% (1.00 10.00 2.28 18.09) = 99.793% kept HA ASP- 86 - QB SER 85 4.13 +/- 0.21 3.786% * 4.7871% (0.38 1.00 2.79 13.42) = 0.207% T HA1 GLY 51 - QB SER 48 8.00 +/- 0.31 0.067% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 11.96 +/- 2.01 0.027% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.38 +/- 1.25 0.312% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 48 6.85 +/- 0.63 0.203% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 85 10.64 +/- 1.14 0.015% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 10.23 +/- 0.65 0.016% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 12.87 +/- 0.56 0.004% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 17.31 +/- 2.10 0.001% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 24.18 +/- 2.73 0.000% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.36 +/- 0.31 0.003% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 18.24 +/- 1.19 0.000% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.83 +/- 0.59 0.003% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.16 +/- 0.73 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 15.12 +/- 2.10 0.003% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.34 +/- 0.70 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.61 +/- 0.49 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.57 +/- 0.41 0.004% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 30.08 +/- 2.04 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 26.88 +/- 1.13 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.25 +/- 0.46 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 27.21 +/- 0.57 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 19.54 +/- 0.78 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 21.33 +/- 0.93 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 37.23 +/- 4.24 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.07 +/- 0.85 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 24.26 +/- 1.53 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 30.94 +/- 2.00 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 34.74 +/- 3.88 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 31.08 +/- 3.11 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 28.34 +/- 2.80 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 26.70 +/- 2.21 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 25.79 +/- 1.09 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.38 +/- 2.04 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.23 +/- 1.32 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 40.9: * O T HB2 ASP- 86 - HA ASP- 86 2.99 +/- 0.05 99.988% * 99.6568% (1.00 10.00 3.36 40.95) = 100.000% kept HB2 ASP- 78 - HA ASP- 86 14.64 +/- 1.39 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 86 21.88 +/- 3.15 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 29.53 +/- 3.79 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 28.53 +/- 2.80 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 30.57 +/- 1.05 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 40.9: * O T HB3 ASP- 86 - HA ASP- 86 2.71 +/- 0.13 99.996% * 98.9853% (1.00 10.00 2.00 40.95) = 100.000% kept HB3 PHE 45 - HA ASP- 86 16.05 +/- 1.33 0.003% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 31.61 +/- 1.18 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 21.70 +/- 3.44 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 25.95 +/- 2.58 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 24.97 +/- 1.64 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 23.33 +/- 2.25 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 34.25 +/- 3.61 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 40.9: * O T HA ASP- 86 - HB2 ASP- 86 2.99 +/- 0.05 97.731% * 99.5343% (1.00 10.00 3.36 40.95) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.63 +/- 0.18 2.218% * 0.0374% (0.38 1.00 0.02 13.42) = 0.001% HB THR 77 - HB2 ASP- 86 10.86 +/- 0.89 0.047% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 18.05 +/- 1.92 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 26.32 +/- 3.71 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 23.07 +/- 3.72 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 33.79 +/- 2.39 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 38.35 +/- 4.04 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 41.11 +/- 4.52 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 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 = 40.9: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.999% * 99.6638% (1.00 10.00 2.73 40.95) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 13.42 +/- 1.49 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 ASP- 86 18.95 +/- 3.51 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 23.88 +/- 2.34 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 22.92 +/- 1.84 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 20.66 +/- 2.53 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 29.00 +/- 1.51 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 31.87 +/- 3.41 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 40.9: * O T HA ASP- 86 - HB3 ASP- 86 2.71 +/- 0.13 99.202% * 99.5343% (1.00 10.00 2.00 40.95) = 100.000% kept HA SER 85 - HB3 ASP- 86 6.14 +/- 0.35 0.778% * 0.0374% (0.38 1.00 0.02 13.42) = 0.000% HB THR 77 - HB3 ASP- 86 11.82 +/- 1.00 0.017% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 18.84 +/- 2.11 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 26.68 +/- 4.14 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 23.47 +/- 4.11 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 34.60 +/- 2.38 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 39.13 +/- 4.11 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 41.88 +/- 4.57 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 40.9: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.999% * 99.6568% (1.00 10.00 2.73 40.95) = 100.000% kept HB2 ASP- 78 - HB3 ASP- 86 13.99 +/- 1.70 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 86 20.37 +/- 2.98 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 27.59 +/- 3.81 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 26.93 +/- 2.65 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 29.02 +/- 0.99 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.3: * O T HB2 TRP 87 - HA TRP 87 2.23 +/- 0.01 100.000% * 99.9010% (1.00 10.00 4.31 69.26) = 100.000% kept HB2 PHE 60 - HA TRP 87 25.00 +/- 0.99 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.3: * O T HB3 TRP 87 - HA TRP 87 2.92 +/- 0.02 99.999% * 99.8563% (1.00 10.00 4.26 69.26) = 100.000% kept HG2 GLU- 25 - HA TRP 87 22.68 +/- 1.31 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 28.82 +/- 1.52 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.03 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 69.3: * O T HA TRP 87 - HB2 TRP 87 2.23 +/- 0.01 100.000% * 99.8808% (1.00 10.00 4.31 69.26) = 100.000% kept HA PHE 59 - HB2 TRP 87 26.19 +/- 1.58 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 TRP 87 26.85 +/- 2.90 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 36.55 +/- 2.22 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.3: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 69.26) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 22.61 +/- 1.46 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 27.19 +/- 2.14 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 69.3: * O T HA TRP 87 - HB3 TRP 87 2.92 +/- 0.02 99.999% * 99.3033% (1.00 10.00 4.26 69.26) = 100.000% kept T HA PHE 59 - HB3 TRP 87 24.84 +/- 1.44 0.000% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 26.15 +/- 2.60 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 35.06 +/- 2.20 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 69.3: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 69.26) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 22.35 +/- 1.22 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.85, residual support = 10.6: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.00 99.989% * 99.6110% (1.00 10.00 1.85 10.56) = 100.000% kept QG2 THR 77 - HA ALA 88 10.46 +/- 0.59 0.007% * 0.0863% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.66 +/- 0.78 0.004% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 20.01 +/- 0.84 0.000% * 0.0483% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 26.42 +/- 2.22 0.000% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 33.97 +/- 1.35 0.000% * 0.0782% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 27.31 +/- 0.52 0.000% * 0.0189% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 36.86 +/- 2.14 0.000% * 0.0900% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 1.85, residual support = 10.6: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.00 99.676% * 97.1355% (1.00 10.00 1.85 10.56) = 100.000% kept QB SER 85 - QB ALA 88 5.66 +/- 0.66 0.314% * 0.0292% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.81 +/- 0.36 0.006% * 0.5949% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 12.74 +/- 0.95 0.002% * 0.9699% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 13.39 +/- 1.05 0.002% * 0.9699% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 27.28 +/- 1.67 0.000% * 0.1048% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 24.13 +/- 0.46 0.000% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 24.97 +/- 1.55 0.000% * 0.0471% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 28.38 +/- 0.43 0.000% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 29.42 +/- 1.47 0.000% * 0.0324% (0.31 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 30.40 +/- 0.51 0.000% * 0.0292% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 211.1: * O T HB ILE 89 - HA ILE 89 3.00 +/- 0.01 99.751% * 99.6008% (0.80 10.00 5.44 211.07) = 100.000% kept QD LYS+ 81 - HA ILE 89 9.09 +/- 1.50 0.239% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HA ILE 89 17.66 +/- 1.16 0.003% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 14.54 +/- 0.66 0.008% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 28.70 +/- 1.04 0.000% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 29.02 +/- 1.22 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.22, residual support = 211.1: * O T QG2 ILE 89 - HA ILE 89 2.22 +/- 0.03 99.966% * 99.9320% (1.00 10.00 6.22 211.07) = 100.000% kept QG1 VAL 83 - HA ILE 89 8.52 +/- 0.43 0.034% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 24.19 +/- 0.96 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 5.63, residual support = 211.1: * O T HG12 ILE 89 - HA ILE 89 2.82 +/- 0.20 99.991% * 99.3078% (1.00 10.00 5.63 211.07) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 15.52 +/- 1.17 0.005% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 16.67 +/- 0.67 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 30.82 +/- 1.23 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 21.68 +/- 1.92 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 27.12 +/- 0.96 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 26.92 +/- 1.19 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 25.83 +/- 0.88 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 211.1: * O T HA ILE 89 - HB ILE 89 3.00 +/- 0.01 99.716% * 99.2091% (0.80 10.00 5.44 211.07) = 100.000% kept HB3 SER 82 - HB ILE 89 8.74 +/- 0.30 0.168% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 11.83 +/- 1.05 0.032% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HB VAL 43 17.66 +/- 1.16 0.003% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.48 +/- 0.34 0.020% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 13.46 +/- 1.16 0.014% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.24 +/- 0.87 0.006% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.71 +/- 0.84 0.031% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 16.48 +/- 3.35 0.006% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 21.45 +/- 1.33 0.001% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.83 +/- 1.60 0.001% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 28.89 +/- 1.38 0.000% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 17.80 +/- 0.71 0.002% * 0.0043% (0.03 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 30.23 +/- 1.86 0.000% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 30.97 +/- 2.05 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 24.30 +/- 1.60 0.000% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 5.69, residual support = 211.1: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.828% * 99.5317% (0.80 10.00 5.69 211.07) = 100.000% kept QG1 VAL 83 - HB ILE 89 6.30 +/- 0.34 0.155% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB VAL 43 12.45 +/- 1.02 0.003% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 11.30 +/- 0.41 0.005% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 11.19 +/- 3.15 0.010% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 23.06 +/- 1.38 0.000% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.15, residual support = 211.1: * O T HG12 ILE 89 - HB ILE 89 2.77 +/- 0.14 99.771% * 98.9436% (0.80 10.00 5.15 211.07) = 100.000% kept HG2 LYS+ 74 - HB VAL 43 9.41 +/- 0.58 0.069% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 14.09 +/- 1.05 0.007% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 9.70 +/- 0.85 0.067% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 10.18 +/- 0.95 0.049% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB VAL 43 17.42 +/- 1.57 0.002% * 0.2161% (0.17 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 16.14 +/- 1.36 0.003% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 14.96 +/- 0.62 0.004% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 11.45 +/- 0.56 0.022% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.07 +/- 0.66 0.003% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 29.16 +/- 1.69 0.000% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 22.03 +/- 1.92 0.001% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 24.94 +/- 1.11 0.000% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 24.83 +/- 1.47 0.000% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 18.67 +/- 1.19 0.001% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 23.71 +/- 0.89 0.000% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 211.1: * O T HA ILE 89 - QG2 ILE 89 2.22 +/- 0.03 99.934% * 99.5272% (1.00 10.00 6.22 211.07) = 100.000% kept HB3 SER 82 - QG2 ILE 89 8.92 +/- 0.38 0.026% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 8.59 +/- 0.88 0.039% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 16.36 +/- 1.14 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 23.53 +/- 1.03 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 24.83 +/- 1.31 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 25.50 +/- 1.63 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 20.23 +/- 1.10 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.69, residual support = 211.1: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 99.901% * 99.0138% (0.80 10.00 5.69 211.07) = 100.000% kept QD LYS+ 81 - QG2 ILE 89 7.61 +/- 1.18 0.088% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - QG2 ILE 89 12.45 +/- 1.02 0.003% * 0.2753% (0.22 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 10.47 +/- 0.78 0.008% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 21.68 +/- 1.00 0.000% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 21.95 +/- 1.16 0.000% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 211.1: * O T HG12 ILE 89 - QG2 ILE 89 3.06 +/- 0.10 99.917% * 99.3078% (1.00 10.00 5.91 211.07) = 100.000% kept HG3 LYS+ 111 - QG2 ILE 89 11.66 +/- 1.32 0.042% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG2 ILE 89 11.97 +/- 0.62 0.030% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 23.42 +/- 1.14 0.001% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 16.67 +/- 1.77 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 20.37 +/- 0.77 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 20.18 +/- 0.99 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 19.42 +/- 0.77 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 211.1: * O T HA ILE 89 - HG12 ILE 89 2.82 +/- 0.20 99.026% * 98.5945% (1.00 10.00 5.63 211.07) = 99.997% kept T HB THR 39 - HG3 LYS+ 99 8.06 +/- 1.81 0.841% * 0.3859% (0.39 10.00 0.02 0.02) = 0.003% HB3 SER 82 - HG12 ILE 89 9.56 +/- 0.34 0.071% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 11.10 +/- 1.29 0.039% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 13.37 +/- 1.01 0.011% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 14.62 +/- 0.49 0.006% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 19.15 +/- 2.09 0.001% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 22.51 +/- 1.67 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 30.82 +/- 1.23 0.000% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.94 +/- 1.31 0.004% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 30.66 +/- 1.40 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 32.08 +/- 1.86 0.000% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 33.10 +/- 2.00 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 29.54 +/- 3.79 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 26.32 +/- 1.47 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.45 +/- 0.91 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.681, support = 5.32, residual support = 205.6: * O T HB ILE 89 - HG12 ILE 89 2.77 +/- 0.14 25.952% * 87.5822% (0.80 10.00 5.15 211.07) = 83.364% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.48 +/- 0.22 51.547% * 6.8443% (0.06 10.00 6.44 178.14) = 12.940% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.87 +/- 0.21 22.469% * 4.4855% (0.15 1.00 5.39 178.14) = 3.697% kept QD LYS+ 81 - HG12 ILE 89 9.31 +/- 1.27 0.029% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 14.09 +/- 1.05 0.002% * 0.0988% (0.09 10.00 0.02 0.02) = 0.000% T HB VAL 43 - HG12 ILE 89 17.42 +/- 1.57 0.000% * 0.2435% (0.22 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.39 +/- 0.68 0.000% * 0.1233% (0.11 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 15.53 +/- 0.97 0.001% * 0.0304% (0.28 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 29.16 +/- 1.69 0.000% * 0.3552% (0.32 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 28.61 +/- 1.95 0.000% * 0.1688% (0.15 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 28.33 +/- 1.74 0.000% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 29.12 +/- 1.53 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 5.88, residual support = 210.1: * O T QG2 ILE 89 - HG12 ILE 89 3.06 +/- 0.10 53.884% * 98.9739% (1.00 10.00 5.91 211.07) = 99.543% kept QD1 LEU 104 - HG3 LYS+ 99 3.22 +/- 0.58 45.590% * 0.5362% (0.06 1.00 1.73 17.60) = 0.456% QG1 VAL 83 - HG12 ILE 89 6.89 +/- 0.49 0.525% * 0.0521% (0.53 1.00 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 23.42 +/- 1.14 0.000% * 0.4014% (0.41 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 22.05 +/- 3.49 0.001% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 23.98 +/- 1.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.97, residual support = 95.1: * O T HB2 GLN 90 - HA GLN 90 2.60 +/- 0.23 99.973% * 98.5005% (0.78 10.00 3.97 95.09) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 10.60 +/- 0.93 0.027% * 1.1636% (0.93 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 25.40 +/- 1.98 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 24.20 +/- 1.48 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 29.44 +/- 1.27 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 33.73 +/- 1.98 0.000% * 0.0243% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 95.1: * O T HB3 GLN 90 - HA GLN 90 2.92 +/- 0.15 98.776% * 99.0333% (0.82 10.00 3.97 95.09) = 99.999% kept QB LYS+ 81 - HA GLN 90 7.30 +/- 1.12 0.743% * 0.1063% (0.88 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HA GLN 90 7.28 +/- 0.53 0.466% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 15.23 +/- 0.88 0.005% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 15.44 +/- 1.38 0.005% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 17.21 +/- 0.44 0.002% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 23.06 +/- 1.47 0.000% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 24.75 +/- 0.41 0.000% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 25.81 +/- 1.37 0.000% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 22.20 +/- 1.22 0.001% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 24.84 +/- 0.70 0.000% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 33.46 +/- 1.97 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 33.29 +/- 0.74 0.000% * 0.0624% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.56, residual support = 95.1: * O T QG GLN 90 - HA GLN 90 2.53 +/- 0.42 99.375% * 99.3855% (0.88 10.00 3.56 95.09) = 100.000% kept HG3 MET 92 - HA GLN 90 6.73 +/- 1.10 0.623% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 16.91 +/- 0.95 0.002% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 21.66 +/- 0.60 0.000% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 23.77 +/- 0.74 0.000% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 27.66 +/- 1.09 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 27.66 +/- 2.27 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 24.23 +/- 1.49 0.000% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 35.37 +/- 3.34 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.97, residual support = 95.1: * O T HA GLN 90 - HB2 GLN 90 2.60 +/- 0.23 99.962% * 98.8405% (0.78 10.00 3.97 95.09) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.60 +/- 0.93 0.027% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.85 +/- 0.64 0.003% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 17.57 +/- 1.17 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 16.93 +/- 0.76 0.002% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.08 +/- 1.69 0.003% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 20.08 +/- 0.64 0.001% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 22.87 +/- 0.41 0.000% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 19.18 +/- 0.65 0.001% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 18.96 +/- 1.20 0.001% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 95.1: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.949% * 96.7995% (0.67 10.00 3.99 95.09) = 100.000% kept QB LYS+ 81 - HB3 GLU- 79 7.06 +/- 0.58 0.028% * 0.0752% (0.52 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 8.03 +/- 0.64 0.012% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 90 9.23 +/- 1.08 0.006% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 12.74 +/- 0.81 0.001% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 11.11 +/- 1.49 0.002% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.05 +/- 0.62 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 13.95 +/- 2.04 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 14.73 +/- 1.05 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 15.66 +/- 1.30 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 16.40 +/- 0.83 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 18.02 +/- 0.51 0.000% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 17.62 +/- 1.95 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 17.35 +/- 0.94 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 21.24 +/- 1.90 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 34.91 +/- 2.04 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 22.30 +/- 1.52 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 24.82 +/- 1.48 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 21.89 +/- 1.09 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.10 +/- 3.00 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 25.45 +/- 0.52 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 21.62 +/- 0.85 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 27.36 +/- 1.33 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 26.10 +/- 0.74 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 27.31 +/- 1.41 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 34.06 +/- 0.69 0.000% * 0.0610% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.89, residual support = 95.1: * O T QG GLN 90 - HB2 GLN 90 2.30 +/- 0.10 99.802% * 96.7466% (0.72 10.00 3.89 95.09) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 11.52 +/- 0.84 0.007% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 7.11 +/- 1.34 0.175% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.01 +/- 1.43 0.006% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 14.30 +/- 1.94 0.002% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.25 +/- 1.35 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 12.43 +/- 1.32 0.005% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 17.86 +/- 0.88 0.001% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 27.51 +/- 4.04 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 19.81 +/- 2.49 0.000% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 20.44 +/- 1.44 0.000% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 26.21 +/- 1.46 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 22.71 +/- 0.53 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 36.54 +/- 3.28 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 22.48 +/- 1.36 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 23.89 +/- 0.63 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 28.86 +/- 2.19 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 28.76 +/- 0.99 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 95.1: * O T HA GLN 90 - HB3 GLN 90 2.92 +/- 0.15 99.987% * 99.7400% (0.82 10.00 3.97 95.09) = 100.000% kept HA ALA 110 - HB3 GLN 90 14.17 +/- 0.68 0.008% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 17.05 +/- 1.22 0.003% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 18.50 +/- 0.79 0.002% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 22.44 +/- 0.48 0.001% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 95.1: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 98.2851% (0.67 10.00 3.99 95.09) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 12.74 +/- 0.81 0.001% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 27.34 +/- 1.68 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 26.26 +/- 1.18 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 34.84 +/- 2.02 0.000% * 0.2429% (0.17 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 30.87 +/- 1.02 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.89, residual support = 95.1: * O T QG GLN 90 - HB3 GLN 90 2.44 +/- 0.12 99.467% * 99.3855% (0.75 10.00 3.89 95.09) = 100.000% kept HG3 MET 92 - HB3 GLN 90 6.52 +/- 1.42 0.532% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 17.50 +/- 1.01 0.001% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 22.39 +/- 0.58 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 23.28 +/- 0.63 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 28.73 +/- 2.17 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 28.56 +/- 0.92 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 26.18 +/- 1.25 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 36.43 +/- 3.11 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.56, residual support = 95.1: * O T HA GLN 90 - QG GLN 90 2.53 +/- 0.42 99.989% * 99.7400% (0.88 10.00 3.56 95.09) = 100.000% kept HA ALA 110 - QG GLN 90 14.39 +/- 0.91 0.007% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.07 +/- 1.12 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 17.96 +/- 0.93 0.002% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 21.20 +/- 0.57 0.000% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.89, residual support = 95.1: * O T HB2 GLN 90 - QG GLN 90 2.30 +/- 0.10 99.992% * 97.8434% (0.72 10.00 3.89 95.09) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 11.52 +/- 0.84 0.007% * 1.1559% (0.85 10.00 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 23.68 +/- 1.02 0.000% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 24.76 +/- 1.48 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 28.14 +/- 0.97 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 32.09 +/- 1.63 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.89, residual support = 95.1: * O T HB3 GLN 90 - QG GLN 90 2.44 +/- 0.12 99.720% * 98.5216% (0.75 10.00 3.89 95.09) = 99.999% kept T HB2 MET 92 - QG GLN 90 7.85 +/- 0.87 0.126% * 0.5741% (0.44 10.00 0.02 0.02) = 0.001% QB LYS+ 81 - QG GLN 90 7.90 +/- 1.14 0.147% * 0.1058% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 14.70 +/- 0.90 0.002% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 14.54 +/- 0.99 0.002% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG GLN 90 16.63 +/- 0.84 0.001% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 22.69 +/- 1.14 0.000% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 23.53 +/- 0.82 0.000% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 20.91 +/- 0.95 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 24.92 +/- 1.09 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 23.72 +/- 0.91 0.000% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 31.83 +/- 1.64 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 31.50 +/- 0.89 0.000% * 0.0621% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 2.31, residual support = 14.3: * O T QB ALA 91 - HA ALA 91 2.13 +/- 0.02 99.968% * 98.3255% (1.00 10.00 2.31 14.31) = 100.000% kept QG2 ILE 56 - HA ALA 91 8.62 +/- 0.60 0.025% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 13.35 +/- 0.57 0.002% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 11.42 +/- 1.11 0.005% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.46 +/- 0.83 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 21.12 +/- 1.05 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.85 +/- 0.84 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 23.14 +/- 0.69 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 27.65 +/- 0.77 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 30.33 +/- 2.48 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 2.31, residual support = 14.3: * O T HA ALA 91 - QB ALA 91 2.13 +/- 0.02 99.744% * 99.0540% (1.00 10.00 2.31 14.31) = 100.000% kept HA PRO 52 - QB ALA 91 7.12 +/- 1.48 0.159% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.38 +/- 0.64 0.072% * 0.0096% (0.10 1.00 0.02 1.98) = 0.000% HA ALA 110 - QB ALA 91 9.31 +/- 0.44 0.015% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.59 +/- 1.34 0.005% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 13.35 +/- 0.57 0.002% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 91 13.27 +/- 0.43 0.002% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 15.84 +/- 0.41 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.46 +/- 0.83 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.05 +/- 0.42 0.001% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.70 +/- 0.61 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 19.67 +/- 0.97 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 22.88 +/- 0.77 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 19.42 +/- 0.52 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 18.79 +/- 0.81 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 130.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 130.8: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 53.146% * 99.2584% (0.73 10.00 5.40 130.81) = 99.971% kept HG3 PRO 52 - HD2 PRO 93 4.29 +/- 0.98 45.366% * 0.0306% (0.22 1.00 0.02 1.14) = 0.026% HB VAL 108 - HD2 PRO 93 7.66 +/- 0.43 1.245% * 0.0795% (0.58 1.00 0.02 0.02) = 0.002% HB2 ARG+ 54 - HD2 PRO 93 10.75 +/- 0.75 0.162% * 0.0861% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.57 +/- 0.80 0.062% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 16.14 +/- 0.64 0.013% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.54 +/- 0.99 0.002% * 0.2760% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.67 +/- 0.72 0.002% * 0.0562% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.29 +/- 0.33 0.001% * 0.0483% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 27.88 +/- 2.45 0.001% * 0.0373% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 37.02 +/- 2.56 0.000% * 0.0408% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 130.8: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 95.526% * 99.4388% (0.73 10.00 4.00 130.81) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.35 +/- 1.09 4.472% * 0.0307% (0.22 1.00 0.02 1.14) = 0.001% QB LYS+ 65 - HD2 PRO 93 18.23 +/- 0.57 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 18.81 +/- 0.67 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.63 +/- 0.52 0.000% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.74 +/- 0.82 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 20.39 +/- 0.44 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.14 +/- 0.54 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.09 +/- 1.29 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 23.08 +/- 0.72 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 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 = 130.8: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.915% * 98.6805% (0.65 10.00 4.00 130.81) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 6.60 +/- 1.03 0.058% * 0.1091% (0.72 1.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 7.64 +/- 1.13 0.024% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 11.00 +/- 0.73 0.002% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 12.60 +/- 0.75 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 24.28 +/- 0.68 0.000% * 0.9545% (0.63 10.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 130.8: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.997% * 99.8223% (0.90 10.00 5.31 130.81) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.42 +/- 0.57 0.003% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.861, support = 5.17, residual support = 123.4: * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 27.517% * 95.1516% (0.90 10.00 5.40 130.81) = 94.267% kept HG3 PRO 52 - HD3 PRO 93 2.98 +/- 1.05 72.257% * 2.2026% (0.28 1.00 1.50 1.14) = 5.730% kept T HB2 ARG+ 54 - HD3 PRO 93 9.72 +/- 0.84 0.081% * 0.8254% (0.78 10.00 0.02 0.02) = 0.002% HB VAL 108 - HD3 PRO 93 9.14 +/- 0.47 0.091% * 0.0762% (0.72 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 13.72 +/- 1.20 0.010% * 0.0636% (0.06 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.40 +/- 0.67 0.017% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 16.81 +/- 0.57 0.002% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 22.32 +/- 1.09 0.000% * 0.2646% (0.25 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.30 +/- 1.05 0.002% * 0.0471% (0.04 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.97 +/- 0.58 0.001% * 0.1693% (0.16 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 13.20 +/- 0.80 0.010% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 20.08 +/- 2.27 0.001% * 0.0696% (0.07 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 22.60 +/- 0.50 0.000% * 0.1469% (0.14 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 27.48 +/- 2.46 0.000% * 0.3571% (0.34 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.99 +/- 0.71 0.004% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 21.62 +/- 0.77 0.001% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.15 +/- 1.18 0.003% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 16.34 +/- 0.44 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 36.58 +/- 2.57 0.000% * 0.3912% (0.37 10.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 22.32 +/- 0.81 0.000% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.09 +/- 0.35 0.000% * 0.0463% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.35 +/- 1.23 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.868, support = 3.85, residual support = 124.7: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 65.982% * 88.9398% (0.90 10.00 4.00 130.81) = 95.279% kept T HB3 PRO 52 - HD3 PRO 93 3.69 +/- 1.17 28.241% * 10.2941% (0.28 10.00 0.75 1.14) = 4.720% kept QB LYS+ 66 - HD3 PRO 68 4.54 +/- 0.26 4.958% * 0.0142% (0.14 1.00 0.02 0.02) = 0.001% QB LYS+ 65 - HD3 PRO 68 6.45 +/- 0.75 0.632% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 9.63 +/- 1.39 0.133% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 12.03 +/- 0.45 0.014% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.81 +/- 0.79 0.027% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 18.00 +/- 0.47 0.001% * 0.0743% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.97 +/- 0.65 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 22.53 +/- 0.82 0.000% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.68 +/- 0.51 0.001% * 0.0504% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 15.04 +/- 0.76 0.004% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 20.61 +/- 0.42 0.001% * 0.0712% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.28 +/- 0.71 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 22.15 +/- 0.49 0.000% * 0.0821% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 17.51 +/- 0.96 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 21.64 +/- 1.24 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 24.69 +/- 1.06 0.000% * 0.0489% (0.05 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 18.84 +/- 0.77 0.001% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 22.55 +/- 0.73 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 130.8: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.989% * 99.5607% (0.65 10.00 4.00 130.81) = 100.000% kept HA THR 77 - HD3 PRO 93 8.26 +/- 0.61 0.011% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 17.40 +/- 0.49 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 24.28 +/- 0.68 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 21.18 +/- 0.77 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 24.97 +/- 0.57 0.000% * 0.0219% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 130.8: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.346% * 99.2584% (1.00 10.00 5.98 130.81) = 100.000% kept HG3 PRO 52 - HA PRO 93 5.95 +/- 1.17 0.549% * 0.0306% (0.31 1.00 0.02 1.14) = 0.000% HB VAL 108 - HA PRO 93 7.69 +/- 0.70 0.085% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 10.84 +/- 1.03 0.011% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.75 +/- 0.78 0.006% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.75 +/- 1.03 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.22 +/- 0.63 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.96 +/- 0.74 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 24.11 +/- 2.47 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.65 +/- 0.38 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 33.28 +/- 2.65 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 130.8: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 92.691% * 99.4388% (1.00 10.00 5.31 130.81) = 99.998% kept HB3 PRO 52 - HA PRO 93 6.54 +/- 1.16 7.190% * 0.0307% (0.31 1.00 0.02 1.14) = 0.002% QB LYS+ 65 - HA PRO 93 15.88 +/- 0.38 0.023% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.71 +/- 0.65 0.017% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.64 +/- 0.50 0.025% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.67 +/- 0.65 0.018% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 16.91 +/- 0.35 0.016% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.51 +/- 0.44 0.007% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.57 +/- 1.19 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.49 +/- 0.55 0.007% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 = 130.8: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 95.010% * 99.7770% (0.73 10.00 5.31 130.81) = 99.994% kept HA THR 77 - HA PRO 93 6.70 +/- 0.57 4.942% * 0.1232% (0.90 1.00 0.02 0.02) = 0.006% HB2 TRP 27 - HA PRO 93 14.13 +/- 0.47 0.048% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.41 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 130.8: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 76.820% * 98.6805% (0.90 10.00 5.31 130.81) = 99.967% kept HB3 CYS 53 - HA PRO 93 5.02 +/- 0.95 21.589% * 0.1091% (0.99 1.00 0.02 0.02) = 0.031% QB PHE 55 - HA PRO 93 8.34 +/- 1.26 1.153% * 0.0881% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 9.35 +/- 0.69 0.373% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.51 +/- 0.84 0.062% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.42 +/- 0.57 0.002% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.04 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 = 130.8: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 91.993% * 99.0260% (1.00 10.00 5.40 130.81) = 99.975% kept T HB3 PRO 52 - HB2 PRO 93 5.11 +/- 1.14 7.429% * 0.3056% (0.31 10.00 0.02 1.14) = 0.025% HB2 LEU 71 - HG3 GLN 30 7.57 +/- 0.73 0.412% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 11.37 +/- 1.76 0.043% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 10.06 +/- 1.26 0.090% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.98 +/- 0.37 0.006% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.99 +/- 0.64 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 17.76 +/- 0.63 0.002% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 16.98 +/- 0.45 0.003% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.87 +/- 0.84 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.50 +/- 0.41 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 18.71 +/- 1.20 0.002% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 22.20 +/- 0.93 0.001% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 19.34 +/- 0.83 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.39 +/- 1.27 0.004% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 17.32 +/- 0.78 0.002% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.29 +/- 0.81 0.002% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 16.08 +/- 0.79 0.004% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 23.23 +/- 1.42 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 24.66 +/- 1.33 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.06 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 130.8: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 95.913% * 99.6822% (0.73 10.00 5.40 130.81) = 99.998% kept HA THR 77 - HB2 PRO 93 8.52 +/- 0.67 1.276% * 0.1231% (0.90 1.00 0.02 0.02) = 0.002% HB2 TRP 27 - HG3 GLN 30 7.58 +/- 0.70 2.763% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 15.82 +/- 0.66 0.027% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.54 +/- 0.99 0.003% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 17.10 +/- 1.01 0.018% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.896, support = 5.39, residual support = 130.7: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 49.923% * 97.4649% (0.90 10.00 5.40 130.81) = 99.890% kept HB3 CYS 53 - HB2 PRO 93 3.70 +/- 0.83 44.519% * 0.1077% (0.99 1.00 0.02 0.02) = 0.098% QB PHE 55 - HB2 PRO 93 6.44 +/- 1.34 5.095% * 0.0870% (0.80 1.00 0.02 0.02) = 0.009% T HD2 ARG+ 54 - HB2 PRO 93 10.49 +/- 0.75 0.075% * 1.0868% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 8.12 +/- 0.57 0.378% * 0.0572% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 20.97 +/- 0.58 0.001% * 0.9427% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.30 +/- 1.05 0.004% * 0.0735% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 22.32 +/- 1.09 0.001% * 0.0759% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 25.89 +/- 1.89 0.000% * 0.0847% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 20.04 +/- 1.14 0.002% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 19.59 +/- 1.04 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 22.47 +/- 1.02 0.001% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 130.8: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 130.81) = 100.000% kept Distance limit 4.83 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 = 130.8: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 89.414% * 98.7141% (1.00 10.00 5.40 130.81) = 99.964% kept T HG3 PRO 52 - HG2 PRO 93 4.74 +/- 0.97 10.137% * 0.3047% (0.31 10.00 0.02 1.14) = 0.035% HB VAL 108 - HG2 PRO 93 7.76 +/- 0.48 0.294% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 10.42 +/- 0.77 0.053% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 9.44 +/- 0.62 0.093% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.11 +/- 0.61 0.008% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 22.20 +/- 0.93 0.001% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 21.25 +/- 0.72 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.58 +/- 0.44 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 26.89 +/- 2.45 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 36.00 +/- 2.34 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 130.8: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.984% * 99.7770% (0.73 10.00 4.00 130.81) = 100.000% kept HA THR 77 - HG2 PRO 93 10.08 +/- 0.53 0.015% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 17.84 +/- 0.53 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 130.8: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 93.947% * 98.6805% (0.90 10.00 4.00 130.81) = 99.994% kept HB3 CYS 53 - HG2 PRO 93 5.84 +/- 1.10 3.328% * 0.1091% (0.99 1.00 0.02 0.02) = 0.004% QB PHE 55 - HG2 PRO 93 5.98 +/- 1.06 2.564% * 0.0881% (0.80 1.00 0.02 0.02) = 0.002% HB2 PHE 59 - HG2 PRO 93 8.94 +/- 0.76 0.131% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 11.29 +/- 0.70 0.029% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 22.53 +/- 0.82 0.000% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.66 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 3.04 +/- 0.02 99.874% * 99.2375% (0.84 10.00 2.43 25.32) = 100.000% kept QB SER 117 - HA THR 94 11.84 +/- 0.58 0.030% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.58 +/- 0.74 0.013% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.57 +/- 0.46 0.058% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 14.00 +/- 0.34 0.011% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 16.66 +/- 1.50 0.004% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 17.12 +/- 0.47 0.003% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.36 +/- 0.40 0.004% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.70 +/- 0.42 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.55 +/- 0.71 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.14 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.55 +/- 0.09 99.961% * 99.7175% (1.00 10.00 2.96 25.32) = 100.000% kept HB3 LYS+ 112 - HA THR 94 12.16 +/- 0.91 0.010% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.86 +/- 1.47 0.010% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 10.78 +/- 0.42 0.018% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 16.77 +/- 0.60 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 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 3.04 +/- 0.02 99.827% * 99.9751% (0.84 10.00 2.43 25.32) = 100.000% kept HA LYS+ 74 - HB THR 94 8.86 +/- 0.45 0.173% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.15 +/- 0.01 99.992% * 99.7175% (0.84 10.00 2.43 25.32) = 100.000% kept HG13 ILE 103 - HB THR 94 11.16 +/- 0.53 0.005% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 14.90 +/- 0.92 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 15.51 +/- 1.44 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 16.36 +/- 0.67 0.001% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.55 +/- 0.09 99.902% * 99.9751% (1.00 10.00 2.96 25.32) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.24 +/- 0.45 0.098% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 99.977% * 99.2375% (0.84 10.00 2.43 25.32) = 100.000% kept QB SER 48 - QG2 THR 94 11.96 +/- 0.65 0.004% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.99 +/- 0.59 0.006% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - QG2 THR 94 13.08 +/- 1.85 0.003% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.74 +/- 0.37 0.007% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.75 +/- 0.30 0.001% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.16 +/- 0.57 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 15.35 +/- 0.57 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.38 +/- 0.37 0.001% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.09 +/- 0.62 0.000% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 3.04 +/- 0.05 100.000% *100.0000% (1.00 10.00 3.44 73.53) = 100.000% kept Distance limit 3.66 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 2.64 +/- 0.15 99.993% * 99.8670% (1.00 10.00 4.00 73.53) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.57 +/- 0.39 0.006% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 18.60 +/- 0.94 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 3.04 +/- 0.05 100.000% *100.0000% (1.00 10.00 3.44 73.53) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.998% * 99.8670% (1.00 10.00 3.31 73.53) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 11.15 +/- 0.29 0.002% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 21.40 +/- 0.96 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 2.64 +/- 0.15 100.000% *100.0000% (1.00 10.00 4.00 73.53) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 10.00 3.31 73.53) = 100.000% kept Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.03 +/- 0.12 98.488% * 99.6213% (0.98 10.00 5.00 115.54) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.17 +/- 0.22 1.469% * 0.0410% (0.40 1.00 0.02 0.02) = 0.001% HB VAL 70 - HA MET 96 12.14 +/- 0.37 0.025% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 14.79 +/- 0.62 0.008% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.34 +/- 0.35 0.004% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.90 +/- 0.61 0.003% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 18.51 +/- 1.02 0.002% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HA MET 96 2.63 +/- 0.11 99.983% * 99.7402% (0.98 10.00 5.00 115.54) = 100.000% kept HB2 LEU 40 - HA MET 96 11.37 +/- 0.37 0.016% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 21.55 +/- 2.24 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 18.56 +/- 0.47 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 30.15 +/- 2.90 0.000% * 0.0685% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HA MET 96 2.93 +/- 0.48 99.993% * 99.6261% (0.98 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HA MET 96 15.77 +/- 1.01 0.007% * 0.3739% (0.37 10.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HA MET 96 2.70 +/- 0.37 99.988% * 99.7437% (0.59 10.00 4.44 115.54) = 100.000% kept HB3 ASP- 62 - HA MET 96 14.67 +/- 0.74 0.006% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 15.97 +/- 0.45 0.003% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.27 +/- 1.13 0.001% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA MET 96 18.59 +/- 2.22 0.002% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB2 MET 96 3.03 +/- 0.12 99.330% * 99.9773% (0.98 10.00 5.00 115.54) = 100.000% kept HA PHE 72 - HB2 MET 96 7.13 +/- 0.47 0.670% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.998% * 99.7402% (1.00 10.00 5.00 115.54) = 100.000% kept HB2 LEU 40 - HB2 MET 96 10.77 +/- 0.64 0.002% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 19.34 +/- 2.46 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.01 +/- 0.58 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 28.05 +/- 3.28 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 2.69 +/- 0.35 99.998% * 99.6261% (1.00 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 16.63 +/- 1.10 0.002% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.90 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 2.72 +/- 0.24 99.992% * 99.7437% (0.61 10.00 4.44 115.54) = 100.000% kept HG2 GLU- 36 - HB2 MET 96 18.16 +/- 1.22 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.25 +/- 0.82 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.07 +/- 0.39 0.001% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 MET 96 18.74 +/- 1.86 0.001% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.63 +/- 0.11 99.864% * 99.9773% (0.98 10.00 5.00 115.54) = 100.000% kept HA PHE 72 - HB3 MET 96 8.45 +/- 0.60 0.136% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 99.992% * 99.6213% (1.00 10.00 5.00 115.54) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.76 +/- 0.24 0.007% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 12.74 +/- 0.66 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 14.32 +/- 0.42 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.62 +/- 0.70 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.44 +/- 1.00 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 16.07 +/- 1.09 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB3 MET 96 2.73 +/- 0.24 99.996% * 99.6261% (1.00 10.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 15.66 +/- 1.11 0.004% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.75 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 2.91 +/- 0.18 99.990% * 99.7437% (0.61 10.00 4.44 115.54) = 100.000% kept HG2 GLU- 36 - HB3 MET 96 19.53 +/- 1.15 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 15.72 +/- 0.73 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB3 MET 96 17.32 +/- 2.26 0.003% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.78 +/- 0.37 0.002% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG2 MET 96 2.93 +/- 0.48 99.778% * 99.6779% (0.98 10.00 4.44 115.54) = 100.000% kept HA PHE 72 - HG2 MET 96 9.27 +/- 0.74 0.213% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 15.77 +/- 1.01 0.007% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 18.73 +/- 1.04 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.26 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 2.69 +/- 0.35 99.748% * 99.2205% (1.00 10.00 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.21 +/- 0.66 0.218% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 12.75 +/- 0.68 0.010% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 16.63 +/- 1.10 0.002% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.78 +/- 0.99 0.007% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.60 +/- 0.45 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 13.88 +/- 0.79 0.007% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 16.75 +/- 1.33 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.24 +/- 1.05 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.42 +/- 0.91 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 21.70 +/- 1.03 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 22.44 +/- 1.06 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 25.30 +/- 0.98 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 29.74 +/- 1.04 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 2.73 +/- 0.24 99.259% * 99.3732% (1.00 10.00 4.44 115.54) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.57 +/- 0.66 0.709% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.27 +/- 0.68 0.027% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 15.66 +/- 1.11 0.004% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 21.11 +/- 2.51 0.001% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 20.78 +/- 0.61 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 29.60 +/- 3.50 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 24.54 +/- 0.95 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 29.42 +/- 2.27 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 37.94 +/- 2.94 0.000% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.999% * 99.2819% (0.61 10.00 4.00 115.54) = 100.000% kept T HG3 MET 96 - HB2 PRO 52 18.01 +/- 1.17 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 16.27 +/- 1.00 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.34 +/- 1.53 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 16.89 +/- 0.91 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.35 +/- 0.86 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 14.69 +/- 1.79 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 18.75 +/- 0.60 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HG2 MET 96 18.88 +/- 2.14 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 33.81 +/- 1.83 0.000% * 0.0402% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG3 MET 96 2.70 +/- 0.37 99.885% * 99.9773% (0.59 10.00 4.44 115.54) = 100.000% kept HA PHE 72 - HG3 MET 96 9.05 +/- 0.56 0.115% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.20 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 2.72 +/- 0.24 99.738% * 99.6213% (0.61 10.00 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.76 +/- 0.44 0.235% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.25 +/- 0.71 0.013% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.29 +/- 0.80 0.008% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.06 +/- 0.92 0.002% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.96 +/- 0.53 0.002% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 17.16 +/- 1.13 0.002% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.02 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 2.91 +/- 0.18 99.947% * 99.7402% (0.61 10.00 4.44 115.54) = 100.000% kept HB2 LEU 40 - HG3 MET 96 10.72 +/- 0.84 0.051% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 20.93 +/- 2.48 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 20.80 +/- 0.57 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.43 +/- 3.17 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.54) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 18.01 +/- 1.17 0.000% * 0.3739% (0.23 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.6: * O T HB2 PHE 97 - HA PHE 97 3.05 +/- 0.03 99.053% * 99.7149% (1.00 10.00 2.89 62.60) = 100.000% kept QE LYS+ 99 - HA PHE 97 7.30 +/- 0.64 0.613% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 97 8.68 +/- 0.46 0.196% * 0.0724% (0.73 1.00 0.02 11.11) = 0.000% HB3 PHE 60 - HA PHE 97 10.58 +/- 1.39 0.096% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 11.82 +/- 0.68 0.031% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 14.64 +/- 1.37 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.6: * O T HB3 PHE 97 - HA PHE 97 2.57 +/- 0.16 99.976% * 99.7224% (0.95 10.00 3.44 62.60) = 100.000% kept HB2 GLU- 100 - HA PHE 97 10.94 +/- 0.41 0.018% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 15.38 +/- 0.39 0.002% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 15.91 +/- 0.46 0.002% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 16.85 +/- 1.30 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.89, residual support = 62.6: * O T HA PHE 97 - HB2 PHE 97 3.05 +/- 0.03 100.000% *100.0000% (1.00 10.00 2.89 62.60) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.99, 2.99, 40.60 ppm): 1 diagonal assignment: * HB2 PHE 97 - HB2 PHE 97 (1.00) kept Peak 1138 (2.36, 2.99, 40.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 99.7224% (0.95 10.00 3.31 62.60) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.64 +/- 0.64 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 13.47 +/- 0.36 0.000% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 15.73 +/- 0.65 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 18.64 +/- 1.17 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.6: * O T HA PHE 97 - HB3 PHE 97 2.57 +/- 0.16 100.000% *100.0000% (0.95 10.00 3.44 62.60) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.942% * 99.7149% (0.95 10.00 3.31 62.60) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.53 +/- 0.69 0.047% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 8.60 +/- 0.60 0.008% * 0.0724% (0.69 1.00 0.02 11.11) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.28 +/- 1.38 0.002% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 14.31 +/- 0.72 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 15.19 +/- 1.34 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 79.8: * O T QB LEU 98 - HA LEU 98 2.24 +/- 0.09 99.916% * 99.2568% (0.87 10.00 4.97 79.78) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.25 +/- 1.33 0.016% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.12 +/- 0.57 0.052% * 0.0226% (0.20 1.00 0.02 0.68) = 0.000% HB3 LEU 67 - HA LEU 98 11.90 +/- 0.61 0.005% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 11.96 +/- 0.73 0.005% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 15.70 +/- 1.47 0.001% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.58 +/- 0.36 0.000% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 14.11 +/- 0.67 0.002% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.12 +/- 0.21 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 15.84 +/- 0.51 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 20.86 +/- 3.67 0.000% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 19.52 +/- 4.51 0.000% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.34 +/- 2.26 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.48 +/- 0.55 0.000% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.985, support = 4.53, residual support = 78.2: * T QD1 LEU 98 - HA LEU 98 2.99 +/- 0.36 71.832% * 94.6956% (1.00 10.00 4.55 79.78) = 97.874% kept QD2 LEU 104 - HA LEU 98 3.59 +/- 0.38 28.149% * 5.2501% (0.31 1.00 3.59 6.20) = 2.126% kept QG2 ILE 19 - HA LEU 98 13.54 +/- 0.46 0.009% * 0.0355% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 13.57 +/- 0.96 0.010% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 4.36, residual support = 79.2: * T QD2 LEU 98 - HA LEU 98 3.85 +/- 0.21 86.040% * 92.5890% (1.00 10.00 4.39 79.78) = 98.924% kept QG2 VAL 41 - HA LEU 98 5.51 +/- 0.54 13.442% * 6.4470% (0.95 1.00 1.47 29.94) = 1.076% kept QD2 LEU 63 - HA LEU 98 9.28 +/- 0.81 0.504% * 0.0381% (0.41 1.00 0.02 0.02) = 0.000% T QD1 LEU 80 - HA LEU 98 17.67 +/- 3.68 0.014% * 0.9259% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.40 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 = 79.8: * O T HA LEU 98 - QB LEU 98 2.24 +/- 0.09 100.000% *100.0000% (0.87 10.00 4.97 79.78) = 100.000% kept Distance limit 3.11 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 = 3.58, residual support = 79.8: * O T QD1 LEU 98 - QB LEU 98 2.12 +/- 0.13 98.947% * 99.3996% (0.87 10.00 3.58 79.78) = 100.000% kept QD2 LEU 104 - QB LEU 98 4.80 +/- 0.40 1.040% * 0.0307% (0.27 1.00 0.02 6.20) = 0.000% T QG2 ILE 19 - QB LEU 98 10.86 +/- 0.53 0.006% * 0.3731% (0.33 10.00 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 10.94 +/- 0.91 0.006% * 0.1967% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.863, support = 3.38, residual support = 75.0: * O T QD2 LEU 98 - QB LEU 98 2.05 +/- 0.08 89.932% * 51.1151% (0.87 10.00 3.44 79.78) = 90.436% kept T QG2 VAL 41 - QB LEU 98 3.16 +/- 0.42 10.054% * 48.3528% (0.82 10.00 2.83 29.94) = 9.564% kept T QD1 LEU 80 - QB LEU 98 14.60 +/- 3.32 0.001% * 0.5112% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 9.19 +/- 0.77 0.013% * 0.0210% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.55, residual support = 79.8: * T HA LEU 98 - QD1 LEU 98 2.99 +/- 0.36 100.000% *100.0000% (1.00 10.00 4.55 79.78) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.05 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.58, residual support = 79.8: * O T QB LEU 98 - QD1 LEU 98 2.12 +/- 0.13 99.835% * 98.1517% (0.87 10.00 3.58 79.78) = 100.000% kept HB VAL 42 - QD1 LEU 98 7.71 +/- 1.17 0.107% * 0.0224% (0.20 1.00 0.02 0.68) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.21 +/- 1.36 0.002% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 14.33 +/- 4.03 0.002% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.59 +/- 1.36 0.011% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 9.24 +/- 1.27 0.027% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 14.17 +/- 1.22 0.002% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 13.46 +/- 1.26 0.002% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 15.47 +/- 3.38 0.001% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.66 +/- 0.47 0.004% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 11.91 +/- 0.76 0.004% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 14.04 +/- 1.08 0.002% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.21 +/- 2.24 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 17.61 +/- 1.19 0.000% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 2.72, residual support = 79.8: * O T QD2 LEU 98 - QD1 LEU 98 2.07 +/- 0.04 97.411% * 98.8770% (1.00 10.00 2.73 79.78) = 99.997% kept QG2 VAL 41 - QD1 LEU 98 4.08 +/- 0.55 2.570% * 0.0935% (0.95 1.00 0.02 29.94) = 0.002% T QD1 LEU 80 - QD1 LEU 98 13.09 +/- 3.31 0.003% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 9.32 +/- 1.16 0.016% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 79.8: * T HA LEU 98 - QD2 LEU 98 3.85 +/- 0.21 99.983% * 99.4301% (1.00 10.00 4.39 79.78) = 100.000% kept T HA LEU 98 - QD1 LEU 80 17.67 +/- 3.68 0.017% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.784, support = 3.52, residual support = 80.8: * O T QB LEU 98 - QD2 LEU 98 2.05 +/- 0.08 45.085% * 58.0668% (0.87 10.00 3.44 79.78) = 76.730% kept O T HB2 LEU 80 - QD1 LEU 80 2.43 +/- 0.26 18.111% * 37.0308% (0.55 10.00 3.81 84.07) = 19.657% kept O HG LEU 80 - QD1 LEU 80 2.12 +/- 0.01 36.690% * 3.3599% (0.28 1.00 3.60 84.07) = 3.613% kept HB VAL 42 - QD2 LEU 98 6.46 +/- 0.89 0.069% * 0.0132% (0.20 1.00 0.02 0.68) = 0.000% T HB2 LEU 80 - QD2 LEU 98 14.58 +/- 3.29 0.001% * 0.6460% (0.97 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 7.56 +/- 0.89 0.023% * 0.0103% (0.15 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 14.60 +/- 3.32 0.001% * 0.3328% (0.50 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.44 +/- 1.31 0.002% * 0.0669% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 11.71 +/- 1.59 0.002% * 0.0383% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 11.45 +/- 1.32 0.002% * 0.0406% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 12.63 +/- 0.85 0.001% * 0.0668% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.06 +/- 0.61 0.003% * 0.0167% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 13.31 +/- 3.96 0.001% * 0.0326% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 11.10 +/- 0.76 0.002% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.29 +/- 1.00 0.001% * 0.0352% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 12.90 +/- 1.54 0.001% * 0.0202% (0.30 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 11.59 +/- 2.72 0.003% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 13.23 +/- 1.00 0.001% * 0.0207% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 16.86 +/- 2.30 0.000% * 0.0406% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 16.04 +/- 1.89 0.000% * 0.0233% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 15.82 +/- 1.45 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 16.52 +/- 1.07 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 15.99 +/- 2.88 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 21.34 +/- 3.21 0.000% * 0.0233% (0.35 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 21.96 +/- 3.51 0.000% * 0.0384% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 18.48 +/- 3.31 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 21.18 +/- 2.71 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 21.70 +/- 1.77 0.000% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 79.8: * O T QD1 LEU 98 - QD2 LEU 98 2.07 +/- 0.04 99.800% * 98.8641% (1.00 10.00 2.73 79.78) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 6.04 +/- 0.23 0.167% * 0.3051% (0.31 10.00 0.02 6.20) = 0.001% T QD1 LEU 98 - QD1 LEU 80 13.09 +/- 3.31 0.003% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.41 +/- 0.64 0.012% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 9.67 +/- 0.76 0.011% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 11.66 +/- 1.73 0.005% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 17.66 +/- 3.13 0.000% * 0.1749% (0.18 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 13.28 +/- 1.72 0.002% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 178.1: * O T HG3 LYS+ 99 - HA LYS+ 99 3.10 +/- 0.57 92.288% * 98.7502% (1.00 10.00 6.44 178.14) = 99.994% kept QG2 THR 39 - HA LYS+ 99 5.40 +/- 1.09 7.282% * 0.0639% (0.65 1.00 0.02 0.02) = 0.005% T HG3 LYS+ 38 - HA LYS+ 99 9.19 +/- 0.93 0.198% * 0.3706% (0.38 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 9.20 +/- 0.79 0.207% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 14.37 +/- 0.69 0.013% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 18.70 +/- 0.54 0.003% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 15.95 +/- 0.68 0.008% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 27.91 +/- 1.76 0.000% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 21.94 +/- 0.50 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.08 +/- 0.72 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.21 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.669, support = 6.03, residual support = 178.1: O T HB3 LYS+ 99 - HA LYS+ 99 2.65 +/- 0.25 75.631% * 28.6795% (0.41 10.00 6.20 178.14) = 56.192% kept * T QD LYS+ 99 - HA LYS+ 99 3.51 +/- 0.78 24.240% * 69.7607% (1.00 10.00 5.82 178.14) = 43.808% kept T QD LYS+ 106 - HA LYS+ 99 11.75 +/- 0.64 0.012% * 0.6961% (1.00 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 99 8.17 +/- 0.71 0.107% * 0.0155% (0.22 1.00 0.02 1.35) = 0.000% T HB2 LEU 123 - HA LYS+ 99 14.91 +/- 1.09 0.003% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 15.88 +/- 0.60 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 13.76 +/- 0.67 0.005% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.45 +/- 0.71 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 22.79 +/- 0.85 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.36 +/- 0.29 0.000% * 0.0262% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1162 (1.33, 4.38, 58.15 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 178.1: * O T HG2 LYS+ 99 - HA LYS+ 99 2.72 +/- 0.41 92.958% * 98.5233% (1.00 10.00 7.08 178.14) = 99.998% kept HG LEU 98 - HA LYS+ 99 5.61 +/- 1.19 6.932% * 0.0219% (0.22 1.00 0.02 15.89) = 0.002% T HG2 LYS+ 38 - HA LYS+ 99 9.74 +/- 0.55 0.063% * 0.9657% (0.98 10.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA LYS+ 99 11.90 +/- 0.80 0.019% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 12.96 +/- 0.70 0.010% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 13.23 +/- 1.13 0.011% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 15.20 +/- 0.58 0.004% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.81 +/- 0.26 0.002% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 21.22 +/- 0.85 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 22.90 +/- 3.20 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 27.37 +/- 1.03 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 23.14 +/- 1.28 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.04 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 178.1: * T QE LYS+ 99 - HA LYS+ 99 3.56 +/- 0.38 97.602% * 98.3577% (1.00 10.00 5.59 178.14) = 99.992% kept T QE LYS+ 102 - HA LYS+ 99 8.46 +/- 0.91 0.791% * 0.6756% (0.69 10.00 0.02 1.35) = 0.006% T QE LYS+ 38 - HA LYS+ 99 10.19 +/- 0.51 0.235% * 0.8821% (0.90 10.00 0.02 0.02) = 0.002% HB2 PHE 97 - HA LYS+ 99 7.58 +/- 0.43 1.348% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 14.88 +/- 0.90 0.024% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 1.0, support = 7.0, residual support = 178.1: * O T HA LYS+ 99 - HB2 LYS+ 99 2.87 +/- 0.25 95.174% * 99.5483% (1.00 10.00 7.00 178.14) = 99.999% kept HA LEU 40 - HB2 LYS+ 99 4.89 +/- 0.74 4.740% * 0.0248% (0.25 1.00 0.02 16.22) = 0.001% HA ASN 35 - HB2 LYS+ 99 10.16 +/- 1.03 0.063% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 12.76 +/- 1.12 0.015% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 19.73 +/- 0.68 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.71 +/- 0.53 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.08 +/- 0.72 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 17.17 +/- 1.33 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.76 +/- 0.78 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 22.28 +/- 1.50 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 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 = 178.1: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.48 +/- 0.22 98.940% * 98.7502% (1.00 10.00 6.44 178.14) = 99.999% kept QG2 THR 39 - HB2 LYS+ 99 7.19 +/- 1.45 1.021% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HB2 LYS+ 99 10.95 +/- 1.12 0.023% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.80 +/- 1.17 0.013% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 16.74 +/- 1.11 0.001% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 20.35 +/- 0.84 0.000% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.40 +/- 0.79 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 28.61 +/- 1.95 0.000% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 22.66 +/- 0.62 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 21.52 +/- 0.73 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.539, support = 5.06, residual support = 178.1: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 91.060% * 25.7534% (0.41 4.89 178.14) = 78.293% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.72 +/- 0.39 8.909% * 72.9794% (1.00 5.69 178.14) = 21.707% kept QD LYS+ 102 - HB2 LYS+ 99 7.23 +/- 0.96 0.028% * 0.0571% (0.22 0.02 1.35) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 11.12 +/- 0.56 0.001% * 0.2558% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 13.81 +/- 1.09 0.000% * 0.1054% (0.41 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 15.88 +/- 0.93 0.000% * 0.2366% (0.92 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.08 +/- 0.72 0.000% * 0.1349% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 21.96 +/- 0.85 0.000% * 0.1761% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.90 +/- 0.81 0.000% * 0.2052% (0.80 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.77 +/- 0.61 0.000% * 0.0962% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1168 (1.33, 1.77, 37.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 178.1: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.89 +/- 0.22 98.862% * 98.2876% (1.00 7.08 178.14) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 6.69 +/- 0.89 1.056% * 0.0618% (0.22 0.02 15.89) = 0.001% HG2 LYS+ 38 - HB2 LYS+ 99 11.54 +/- 0.73 0.028% * 0.2722% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 11.85 +/- 1.11 0.028% * 0.0857% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 14.26 +/- 0.85 0.008% * 0.2319% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.58 +/- 0.83 0.012% * 0.1572% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 16.47 +/- 0.87 0.003% * 0.1245% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 20.54 +/- 0.85 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.69 +/- 0.50 0.001% * 0.0947% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 24.39 +/- 3.36 0.000% * 0.1907% (0.69 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 27.91 +/- 1.10 0.000% * 0.2016% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 24.06 +/- 1.40 0.000% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.32, residual support = 178.1: * QE LYS+ 99 - HB2 LYS+ 99 3.69 +/- 0.43 95.208% * 99.0905% (1.00 5.32 178.14) = 99.989% kept QE LYS+ 102 - HB2 LYS+ 99 7.52 +/- 1.11 2.579% * 0.2557% (0.69 0.02 1.35) = 0.007% HB2 PHE 97 - HB2 LYS+ 99 7.22 +/- 0.61 2.058% * 0.1530% (0.41 0.02 0.02) = 0.003% QE LYS+ 38 - HB2 LYS+ 99 11.47 +/- 0.73 0.143% * 0.3338% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 17.06 +/- 0.99 0.012% * 0.1669% (0.45 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 178.1: * O T HA LYS+ 99 - HG3 LYS+ 99 3.10 +/- 0.57 72.159% * 97.9094% (1.00 10.00 6.44 178.14) = 99.993% kept HA LEU 40 - HG3 LYS+ 99 4.50 +/- 1.20 11.969% * 0.0244% (0.25 1.00 0.02 16.22) = 0.004% HA ASN 35 - HG3 LYS+ 38 4.77 +/- 1.01 15.038% * 0.0099% (0.10 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - HG3 LYS+ 38 9.19 +/- 0.93 0.142% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 LYS+ 99 9.41 +/- 1.65 0.119% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 12.69 +/- 1.39 0.032% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 21.00 +/- 0.57 0.001% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.50 +/- 0.60 0.222% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 13.96 +/- 3.96 0.294% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 27.91 +/- 1.76 0.000% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 19.55 +/- 0.96 0.002% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 17.96 +/- 0.59 0.003% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.31 +/- 0.58 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 16.21 +/- 1.61 0.004% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 26.19 +/- 2.50 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 23.72 +/- 1.63 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 19.86 +/- 1.87 0.002% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.43 +/- 0.67 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 20.95 +/- 1.79 0.001% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 17.00 +/- 3.44 0.006% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 29.83 +/- 1.92 0.000% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 23.98 +/- 0.94 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 24.25 +/- 0.72 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 32.62 +/- 1.55 0.000% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 27.82 +/- 1.58 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 23.59 +/- 2.54 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 29.83 +/- 1.75 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 31.16 +/- 0.97 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 25.76 +/- 3.15 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 36.46 +/- 2.01 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.08 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 = 0.942, support = 4.85, residual support = 180.4: * O T QE LYS+ 99 - HG3 LYS+ 99 2.61 +/- 0.53 57.925% * 89.0505% (1.00 10.00 4.89 178.14) = 93.656% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.79 +/- 0.36 41.923% * 8.3338% (0.09 10.00 4.30 214.51) = 6.343% kept T QE LYS+ 102 - HG3 LYS+ 99 8.90 +/- 1.28 0.056% * 0.6117% (0.69 10.00 0.02 1.35) = 0.001% T QE LYS+ 38 - HG3 LYS+ 99 10.05 +/- 1.00 0.020% * 0.7986% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 9.31 +/- 1.01 0.034% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.14 +/- 0.56 0.031% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 12.97 +/- 2.26 0.008% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 24.44 +/- 2.64 0.000% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 17.73 +/- 1.34 0.001% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 27.08 +/- 1.67 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 18.92 +/- 1.67 0.000% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 31.72 +/- 2.41 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 15.89 +/- 1.26 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 16.68 +/- 1.91 0.001% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 22.46 +/- 1.82 0.000% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 178.1: * T HA LYS+ 99 - QD LYS+ 99 3.51 +/- 0.78 78.439% * 95.6295% (1.00 10.00 5.82 178.14) = 99.988% kept HA LEU 40 - QD LYS+ 99 4.53 +/- 1.14 20.597% * 0.0238% (0.25 1.00 0.02 16.22) = 0.007% T HA LEU 123 - QD LYS+ 99 9.97 +/- 0.99 0.298% * 0.8295% (0.87 10.00 0.02 0.02) = 0.003% T HA LYS+ 99 - QD LYS+ 106 11.75 +/- 0.64 0.089% * 0.7700% (0.81 10.00 0.02 0.02) = 0.001% T HA ILE 56 - QD LYS+ 106 13.34 +/- 0.89 0.042% * 0.7283% (0.76 10.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 99 9.61 +/- 1.33 0.284% * 0.0923% (0.97 1.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 16.32 +/- 0.71 0.012% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 18.00 +/- 0.66 0.006% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 12.92 +/- 1.32 0.064% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.73 +/- 0.65 0.055% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.40 +/- 0.95 0.012% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 14.02 +/- 0.89 0.032% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.10 +/- 0.62 0.019% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.93 +/- 0.80 0.005% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 14.51 +/- 0.94 0.023% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.28 +/- 0.75 0.009% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.31 +/- 0.66 0.006% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 18.80 +/- 1.16 0.005% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.25 +/- 1.09 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 26.54 +/- 1.23 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 178.1: * O HG2 LYS+ 99 - QD LYS+ 99 2.36 +/- 0.17 99.646% * 91.7124% (1.00 1.00 5.87 178.14) = 99.999% kept T HG2 LYS+ 111 - QD LYS+ 106 9.30 +/- 1.44 0.044% * 2.2576% (0.72 10.00 0.02 0.02) = 0.001% HG LEU 98 - QD LYS+ 99 7.84 +/- 0.90 0.098% * 0.0696% (0.22 1.00 0.02 15.89) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 10.00 +/- 1.15 0.021% * 0.3065% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 8.23 +/- 1.56 0.112% * 0.0560% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 9.58 +/- 1.00 0.035% * 0.0965% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 11.88 +/- 0.69 0.008% * 0.1770% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 19.52 +/- 0.87 0.000% * 2.8040% (0.90 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 13.23 +/- 0.56 0.004% * 0.2517% (0.81 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.33 +/- 0.56 0.009% * 0.0859% (0.27 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 13.91 +/- 1.01 0.003% * 0.2612% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 12.48 +/- 0.98 0.006% * 0.1129% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 13.21 +/- 0.49 0.004% * 0.1425% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 15.25 +/- 1.09 0.002% * 0.2103% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 16.21 +/- 3.02 0.002% * 0.1729% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 13.87 +/- 1.05 0.003% * 0.0777% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 15.35 +/- 0.74 0.001% * 0.1402% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 106 17.17 +/- 1.06 0.001% * 0.1828% (0.58 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 19.19 +/- 0.95 0.000% * 0.2468% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 15.14 +/- 1.46 0.002% * 0.0388% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.71 +/- 0.51 0.001% * 0.1067% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 23.22 +/- 2.92 0.000% * 0.2148% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 26.30 +/- 0.87 0.000% * 0.2270% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 22.76 +/- 1.18 0.000% * 0.0482% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 178.1: * O T HG3 LYS+ 99 - QD LYS+ 99 2.37 +/- 0.17 96.654% * 94.6730% (1.00 10.00 5.27 178.14) = 99.998% kept QG2 THR 39 - QD LYS+ 99 5.61 +/- 1.42 3.233% * 0.0612% (0.65 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 38 - QD LYS+ 99 9.64 +/- 1.24 0.041% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 10.54 +/- 1.32 0.018% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 13.16 +/- 0.56 0.004% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.48 +/- 0.77 0.015% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 10.62 +/- 1.27 0.021% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 15.94 +/- 0.64 0.001% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 18.78 +/- 0.80 0.000% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 106 16.54 +/- 2.06 0.001% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.20 +/- 0.66 0.002% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 14.85 +/- 1.14 0.002% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 18.46 +/- 1.04 0.001% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.66 +/- 0.70 0.003% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 14.14 +/- 0.91 0.002% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 16.06 +/- 1.03 0.001% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.30 +/- 0.80 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 18.52 +/- 0.69 0.000% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 27.24 +/- 1.62 0.000% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 21.22 +/- 0.52 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 4.57, residual support = 178.1: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.02 99.725% * 96.3213% (1.00 10.00 4.57 178.14) = 99.999% kept T QE LYS+ 102 - QD LYS+ 106 8.84 +/- 1.36 0.044% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 8.51 +/- 1.05 0.035% * 0.6616% (0.69 10.00 0.02 1.35) = 0.000% T QE LYS+ 38 - QD LYS+ 99 9.80 +/- 0.86 0.011% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 6.36 +/- 0.36 0.135% * 0.0319% (0.33 1.00 0.02 11.11) = 0.000% T QE LYS+ 99 - QD LYS+ 106 12.06 +/- 0.79 0.003% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.70 +/- 0.54 0.045% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 18.34 +/- 0.83 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 14.78 +/- 0.90 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 16.31 +/- 1.05 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.989, support = 5.54, residual support = 175.8: * T HA LYS+ 99 - QE LYS+ 99 3.56 +/- 0.38 56.664% * 96.0163% (1.00 10.00 5.59 178.14) = 98.553% kept HA LEU 40 - QE LYS+ 99 3.83 +/- 0.36 35.397% * 2.2435% (0.25 1.00 1.87 16.22) = 1.439% kept T HA LYS+ 99 - QE LYS+ 102 8.46 +/- 0.91 0.463% * 0.6548% (0.68 10.00 0.02 1.35) = 0.005% HA ASN 35 - QE LYS+ 38 6.49 +/- 0.79 1.841% * 0.0250% (0.26 1.00 0.02 0.02) = 0.001% T HA LYS+ 99 - QE LYS+ 38 10.19 +/- 0.51 0.101% * 0.2590% (0.27 10.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 99 9.33 +/- 1.25 0.261% * 0.0927% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 99 9.26 +/- 1.24 0.247% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 13.22 +/- 4.46 4.545% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 11.46 +/- 1.39 0.070% * 0.0632% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.22 +/- 1.05 0.139% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.61 +/- 0.52 0.147% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 17.28 +/- 0.82 0.004% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 12.93 +/- 0.82 0.025% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.19 +/- 0.77 0.013% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 17.72 +/- 1.24 0.004% * 0.0568% (0.59 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.82 +/- 0.88 0.002% * 0.0802% (0.84 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 15.21 +/- 3.65 0.055% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 18.60 +/- 2.23 0.004% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 20.93 +/- 1.41 0.001% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 21.21 +/- 1.14 0.001% * 0.0619% (0.65 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 17.19 +/- 0.81 0.004% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 17.31 +/- 1.14 0.004% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.15 +/- 1.05 0.002% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 25.18 +/- 2.97 0.001% * 0.0245% (0.26 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 21.14 +/- 1.21 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 22.60 +/- 3.09 0.002% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 23.54 +/- 0.98 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.29 +/- 2.12 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 24.48 +/- 3.79 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 25.47 +/- 1.96 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.47, support = 4.64, residual support = 178.1: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 85.158% * 59.3751% (0.41 10.00 4.57 178.14) = 89.968% kept HB3 LYS+ 99 - QE LYS+ 99 3.20 +/- 0.70 14.716% * 38.3099% (1.00 1.00 5.31 178.14) = 10.031% kept T QD LYS+ 106 - QE LYS+ 102 8.84 +/- 1.36 0.041% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.51 +/- 1.05 0.026% * 0.4049% (0.28 10.00 0.02 1.35) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 7.95 +/- 1.13 0.041% * 0.0985% (0.68 1.00 0.02 1.35) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.80 +/- 0.86 0.010% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 12.06 +/- 0.79 0.002% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 11.62 +/- 0.74 0.003% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 14.43 +/- 0.80 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 17.04 +/- 1.14 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 14.08 +/- 0.73 0.001% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.34 +/- 0.83 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.66 +/- 2.58 0.001% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.09 +/- 1.17 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 21.35 +/- 2.38 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 23.97 +/- 2.41 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 25.81 +/- 1.48 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 30.32 +/- 2.51 0.000% * 0.0298% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 0.935, support = 4.82, residual support = 179.7: * O T HG3 LYS+ 99 - QE LYS+ 99 2.61 +/- 0.53 53.445% * 85.5633% (1.00 10.00 4.89 178.14) = 92.811% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.79 +/- 0.36 38.128% * 8.6635% (0.10 10.00 4.30 214.51) = 6.704% kept QG2 THR 39 - QE LYS+ 99 4.48 +/- 1.15 7.974% * 2.9872% (0.65 1.00 1.08 0.02) = 0.483% T HG3 LYS+ 99 - QE LYS+ 102 8.90 +/- 1.28 0.052% * 0.5835% (0.68 10.00 0.02 1.35) = 0.001% T HG3 LYS+ 38 - QE LYS+ 99 9.31 +/- 1.01 0.031% * 0.3211% (0.38 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 10.10 +/- 2.93 0.198% * 0.0229% (0.27 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 10.05 +/- 1.00 0.019% * 0.2308% (0.27 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 9.47 +/- 0.93 0.026% * 0.0848% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 12.97 +/- 2.26 0.007% * 0.2190% (0.26 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.76 +/- 0.55 0.081% * 0.0149% (0.17 1.00 0.02 29.18) = 0.000% HG13 ILE 19 - QE LYS+ 38 14.67 +/- 3.99 0.019% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 11.41 +/- 1.32 0.008% * 0.0377% (0.44 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 13.47 +/- 0.94 0.003% * 0.0809% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 15.05 +/- 1.46 0.002% * 0.0578% (0.68 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.75 +/- 0.66 0.001% * 0.0854% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 14.61 +/- 0.76 0.002% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 24.44 +/- 2.64 0.000% * 0.2399% (0.28 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 19.70 +/- 1.15 0.000% * 0.0552% (0.65 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 27.08 +/- 1.67 0.000% * 0.3518% (0.41 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.16 +/- 1.16 0.001% * 0.0130% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 20.76 +/- 0.63 0.000% * 0.0554% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 21.43 +/- 1.08 0.000% * 0.0582% (0.68 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 20.25 +/- 1.10 0.000% * 0.0292% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 21.13 +/- 1.02 0.000% * 0.0377% (0.44 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 20.19 +/- 1.20 0.000% * 0.0199% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 21.80 +/- 3.40 0.000% * 0.0230% (0.27 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 31.72 +/- 2.41 0.000% * 0.0949% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 20.51 +/- 2.44 0.000% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 25.23 +/- 2.20 0.000% * 0.0149% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 28.55 +/- 1.92 0.000% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 3.00 +/- 0.07 96.767% * 99.1823% (1.00 10.00 4.26 75.94) = 99.998% kept T HB2 GLU- 100 - HA LYS+ 38 6.77 +/- 2.27 2.959% * 0.0599% (0.06 10.00 0.02 0.02) = 0.002% HB3 PHE 97 - HA GLU- 100 10.53 +/- 0.24 0.052% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 10.56 +/- 1.18 0.067% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.27 +/- 1.00 0.138% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 24.69 +/- 0.61 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 13.16 +/- 0.51 0.014% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 21.84 +/- 1.80 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.17 +/- 0.49 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 25.42 +/- 1.14 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 21.79 +/- 1.74 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.35 +/- 0.70 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB3 GLU- 100 - HA GLU- 100 2.37 +/- 0.06 93.625% * 99.2716% (1.00 10.00 4.26 75.94) = 99.996% kept T HB3 GLU- 100 - HA LYS+ 38 5.50 +/- 2.48 6.289% * 0.0600% (0.06 10.00 0.02 0.02) = 0.004% HB2 GLN 30 - HA GLU- 100 12.36 +/- 1.03 0.005% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 14.61 +/- 0.97 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 11.20 +/- 2.40 0.057% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 13.80 +/- 1.87 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 10.97 +/- 0.67 0.010% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 16.99 +/- 0.91 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 20.19 +/- 0.70 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 19.96 +/- 0.49 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 12.88 +/- 0.84 0.004% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 15.35 +/- 2.19 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 19.92 +/- 1.05 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 23.93 +/- 0.44 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 24.54 +/- 0.82 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 30.26 +/- 0.82 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 18.07 +/- 2.02 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 21.98 +/- 0.88 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 22.58 +/- 0.97 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.27 +/- 0.56 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 31.04 +/- 0.97 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.14 +/- 0.83 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HG2 GLU- 100 - HA GLU- 100 2.99 +/- 0.26 94.447% * 99.4988% (1.00 10.00 4.73 75.94) = 99.997% kept T HG2 GLU- 100 - HA LYS+ 38 5.70 +/- 1.62 5.395% * 0.0601% (0.06 10.00 0.02 0.02) = 0.003% HB2 MET 96 - HA GLU- 100 12.71 +/- 0.64 0.018% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 11.59 +/- 0.88 0.032% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 14.59 +/- 0.25 0.008% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 16.51 +/- 0.85 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.29 +/- 1.26 0.062% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 17.20 +/- 1.13 0.003% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.61 +/- 0.61 0.008% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 25.69 +/- 0.96 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 15.27 +/- 1.98 0.012% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.97 +/- 0.92 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.08 +/- 0.39 0.006% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.61 +/- 0.56 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 27.23 +/- 1.35 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 25.84 +/- 0.77 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.34 +/- 0.49 0.001% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.03 +/- 1.26 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.12 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 3.00 +/- 0.07 97.033% * 98.6741% (1.00 10.00 4.26 75.94) = 99.993% kept T HA LYS+ 38 - HB2 GLU- 100 6.77 +/- 2.27 2.967% * 0.2197% (0.22 10.00 0.02 0.02) = 0.007% T HD2 PRO 58 - HB2 GLU- 100 26.78 +/- 0.45 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 28.67 +/- 3.90 0.000% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 27.65 +/- 0.59 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 99.3690% (1.00 10.00 2.00 75.94) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 14.91 +/- 0.97 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.16 +/- 0.93 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 15.73 +/- 1.78 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.48 +/- 1.08 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 20.32 +/- 0.56 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 20.32 +/- 0.74 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.01 +/- 0.46 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.07 +/- 0.93 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 24.52 +/- 0.81 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 31.38 +/- 0.45 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB2 GLU- 100 3.01 +/- 0.05 99.960% * 99.5837% (1.00 10.00 3.25 75.94) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 13.88 +/- 0.53 0.011% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 14.33 +/- 0.68 0.009% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 13.11 +/- 0.77 0.016% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 18.97 +/- 0.90 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 19.12 +/- 1.06 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 27.52 +/- 0.67 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 23.13 +/- 1.04 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.12 +/- 1.14 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.37 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB3 GLU- 100 2.37 +/- 0.06 93.709% * 99.5406% (1.00 10.00 4.26 75.94) = 99.985% kept T HA LYS+ 38 - HB3 GLU- 100 5.50 +/- 2.48 6.291% * 0.2216% (0.22 10.00 0.02 0.02) = 0.015% HD2 PRO 58 - HB3 GLU- 100 27.33 +/- 0.72 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 GLU- 100 29.16 +/- 3.96 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 28.13 +/- 0.89 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.997% * 99.6840% (1.00 10.00 2.00 75.94) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.80 +/- 0.19 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 11.71 +/- 1.46 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 25.18 +/- 0.45 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 23.58 +/- 1.87 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 26.14 +/- 0.58 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB3 GLU- 100 2.41 +/- 0.11 99.990% * 99.0882% (1.00 10.00 3.25 75.94) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 13.07 +/- 1.08 0.005% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.47 +/- 0.51 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 18.67 +/- 1.40 0.001% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.55 +/- 0.27 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.27 +/- 1.17 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 27.67 +/- 1.08 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 22.74 +/- 1.10 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 28.88 +/- 1.27 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 2.99 +/- 0.26 94.597% * 99.5406% (1.00 10.00 4.73 75.94) = 99.987% kept T HA LYS+ 38 - HG2 GLU- 100 5.70 +/- 1.62 5.402% * 0.2216% (0.22 10.00 0.02 0.02) = 0.013% HD2 PRO 58 - HG2 GLU- 100 26.05 +/- 1.12 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 GLU- 100 29.76 +/- 3.83 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 27.34 +/- 1.24 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB2 GLU- 100 - HG2 GLU- 100 3.01 +/- 0.05 99.926% * 99.6840% (1.00 10.00 3.25 75.94) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.90 +/- 0.60 0.049% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 12.64 +/- 1.27 0.024% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 23.88 +/- 0.71 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 23.77 +/- 1.93 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 24.60 +/- 0.90 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.24 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB3 GLU- 100 - HG2 GLU- 100 2.41 +/- 0.11 99.989% * 98.4783% (1.00 10.00 3.25 75.94) = 100.000% kept T QB GLU- 15 - HG2 GLU- 100 13.81 +/- 2.00 0.004% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HG2 GLU- 100 16.15 +/- 1.30 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 14.21 +/- 1.36 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 16.43 +/- 1.38 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 20.38 +/- 1.59 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 19.67 +/- 0.93 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 21.21 +/- 0.61 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.05 +/- 0.84 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 24.96 +/- 0.91 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 30.88 +/- 1.28 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.9625% (1.00 10.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 17.99 +/- 1.09 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.994% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 9.87 +/- 1.58 0.005% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 12.63 +/- 1.94 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 18.43 +/- 1.90 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 19.92 +/- 0.67 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.55 +/- 0.69 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 20.55 +/- 2.22 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 28.84 +/- 0.92 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 160.0: * O T QB LYS+ 102 - HA LYS+ 102 2.35 +/- 0.10 98.740% * 99.0531% (1.00 10.00 6.31 159.99) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.94 +/- 0.19 1.191% * 0.0338% (0.34 1.00 0.02 22.33) = 0.000% T HB VAL 41 - HA LYS+ 102 8.53 +/- 1.22 0.063% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 12.58 +/- 0.87 0.005% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.16 +/- 0.67 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.04 +/- 0.47 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.11 +/- 0.43 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 23.52 +/- 0.93 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 19.73 +/- 0.85 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 25.79 +/- 1.16 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 160.0: * O T HG2 LYS+ 102 - HA LYS+ 102 3.28 +/- 0.51 99.747% * 99.3298% (1.00 10.00 5.75 159.99) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.01 +/- 0.73 0.182% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.48 +/- 1.36 0.021% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.27 +/- 0.69 0.009% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 17.07 +/- 1.67 0.008% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 18.82 +/- 0.63 0.004% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.10 +/- 0.41 0.010% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.89 +/- 0.80 0.003% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 19.88 +/- 0.53 0.003% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 21.39 +/- 4.89 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.26 +/- 0.19 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 19.35 +/- 1.52 0.004% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.04 +/- 0.76 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.0: * O T HG3 LYS+ 102 - HA LYS+ 102 3.07 +/- 0.64 77.570% * 96.7067% (1.00 10.00 5.05 159.99) = 99.989% kept QB LEU 98 - HA LYS+ 102 4.26 +/- 0.54 17.518% * 0.0330% (0.34 1.00 0.02 2.05) = 0.008% HG LEU 98 - HA LYS+ 102 5.77 +/- 0.89 4.737% * 0.0269% (0.28 1.00 0.02 2.05) = 0.002% T HG3 LYS+ 106 - HA LYS+ 102 9.39 +/- 0.26 0.132% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 33 - HA LYS+ 102 15.85 +/- 0.98 0.006% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.69 +/- 0.69 0.021% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 15.41 +/- 0.90 0.007% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.22 +/- 0.67 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 16.34 +/- 0.98 0.004% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.63 +/- 0.40 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 23.60 +/- 2.50 0.001% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 24.77 +/- 0.37 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 22.27 +/- 1.79 0.001% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.44 +/- 0.56 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.0: * T QD LYS+ 102 - HA LYS+ 102 2.94 +/- 0.74 99.294% * 98.2489% (1.00 10.00 5.05 159.99) = 100.000% kept QD LYS+ 99 - HA LYS+ 102 8.20 +/- 0.38 0.405% * 0.0219% (0.22 1.00 0.02 1.35) = 0.000% QD LYS+ 38 - HA LYS+ 102 11.31 +/- 1.70 0.076% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 102 9.39 +/- 0.82 0.193% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.13 +/- 0.38 0.016% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 22.56 +/- 0.79 0.001% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 22.91 +/- 0.61 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 16.32 +/- 0.92 0.008% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 19.30 +/- 0.68 0.002% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 22.76 +/- 3.86 0.001% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.30 +/- 0.39 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.82 +/- 0.89 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.08 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.0: * T QE LYS+ 102 - HA LYS+ 102 3.21 +/- 0.18 99.769% * 98.4155% (1.00 10.00 5.05 159.99) = 99.998% kept T QE LYS+ 99 - HA LYS+ 102 9.21 +/- 0.50 0.200% * 0.6760% (0.69 10.00 0.02 1.35) = 0.001% T QE LYS+ 38 - HA LYS+ 102 13.09 +/- 1.66 0.031% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 160.0: * O T HA LYS+ 102 - QB LYS+ 102 2.35 +/- 0.10 99.929% * 99.1785% (1.00 10.00 6.31 159.99) = 100.000% kept T HA LYS+ 102 - HB VAL 41 8.53 +/- 1.22 0.064% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 13.57 +/- 0.79 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 14.04 +/- 0.75 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.49 +/- 0.72 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.65 +/- 0.54 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 19.63 +/- 1.00 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.79 +/- 0.52 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.65 +/- 0.59 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 25.00 +/- 0.51 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 29.25 +/- 0.31 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.93 +/- 0.32 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 160.0: * O T HG2 LYS+ 102 - QB LYS+ 102 2.31 +/- 0.13 99.118% * 96.6607% (1.00 10.00 5.31 159.99) = 100.000% kept HG LEU 40 - HB VAL 41 5.99 +/- 0.95 0.518% * 0.0348% (0.36 1.00 0.02 19.49) = 0.000% HG LEU 73 - HB VAL 41 6.73 +/- 1.23 0.252% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.33 +/- 1.15 0.018% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 8.91 +/- 0.92 0.042% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 12.60 +/- 0.89 0.004% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 14.91 +/- 1.71 0.002% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.41 +/- 1.01 0.001% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 16.01 +/- 0.53 0.001% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 11.22 +/- 0.62 0.008% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 11.05 +/- 2.04 0.021% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 14.27 +/- 1.19 0.002% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 14.30 +/- 0.98 0.002% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 13.64 +/- 0.49 0.003% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.09 +/- 0.65 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.89 +/- 0.43 0.001% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.50 +/- 0.90 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.08 +/- 0.63 0.000% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 17.09 +/- 4.36 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.83 +/- 0.28 0.000% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 18.20 +/- 1.39 0.001% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.01 +/- 0.95 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.96 +/- 0.71 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 20.95 +/- 4.36 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.90 +/- 0.69 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 18.90 +/- 1.11 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.908, support = 4.55, residual support = 145.8: * O T HG3 LYS+ 102 - QB LYS+ 102 2.40 +/- 0.18 52.496% * 81.1240% (1.00 10.00 4.75 159.99) = 89.087% kept T QB LEU 98 - HB VAL 41 3.17 +/- 1.48 41.943% * 12.4339% (0.15 10.00 2.96 29.94) = 10.909% kept T HB VAL 42 - HB VAL 41 6.15 +/- 0.30 0.180% * 0.3573% (0.44 10.00 0.02 20.91) = 0.001% HG LEU 98 - HB VAL 41 4.46 +/- 1.23 4.263% * 0.0101% (0.12 1.00 0.02 29.94) = 0.001% T HG3 LYS+ 33 - HB VAL 41 9.00 +/- 1.60 0.066% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% QB LEU 98 - QB LYS+ 102 5.13 +/- 0.51 0.765% * 0.0277% (0.34 1.00 0.02 2.05) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.97 +/- 0.60 0.021% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 6.40 +/- 0.87 0.174% * 0.0226% (0.28 1.00 0.02 2.05) = 0.000% T HB VAL 42 - QB LYS+ 102 12.00 +/- 0.68 0.004% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 10.51 +/- 1.15 0.007% * 0.3645% (0.45 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 7.96 +/- 0.95 0.069% * 0.0364% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 11.48 +/- 1.44 0.004% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.99 +/- 1.08 0.001% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 17.84 +/- 0.81 0.000% * 0.3573% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 21.75 +/- 0.92 0.000% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 15.14 +/- 0.65 0.001% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.32 +/- 0.44 0.000% * 0.8041% (0.99 10.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 13.52 +/- 0.96 0.002% * 0.0161% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 17.50 +/- 2.60 0.001% * 0.0221% (0.27 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.02 +/- 0.88 0.000% * 0.3613% (0.45 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 13.99 +/- 0.62 0.002% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 21.41 +/- 2.17 0.000% * 0.0492% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.37 +/- 0.46 0.000% * 0.0334% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.20 +/- 1.01 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 21.29 +/- 1.63 0.000% * 0.0304% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 16.72 +/- 1.27 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 19.34 +/- 1.33 0.000% * 0.0137% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 20.41 +/- 0.44 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.0: * O T QD LYS+ 102 - QB LYS+ 102 2.27 +/- 0.36 99.189% * 94.6216% (1.00 10.00 4.75 159.99) = 99.999% kept T QD LYS+ 38 - QB LYS+ 102 9.80 +/- 1.80 0.040% * 0.7577% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 10.23 +/- 1.31 0.033% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QB LYS+ 102 6.27 +/- 0.98 0.496% * 0.0211% (0.22 1.00 0.02 1.35) = 0.000% T QD LYS+ 38 - HB VAL 41 10.06 +/- 0.96 0.021% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 9.02 +/- 0.69 0.045% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 8.40 +/- 1.02 0.105% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 8.78 +/- 0.73 0.042% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 11.99 +/- 0.52 0.007% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 18.17 +/- 1.20 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.42 +/- 1.05 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 17.26 +/- 0.82 0.001% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.77 +/- 0.48 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.51 +/- 0.79 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 11.40 +/- 1.29 0.014% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.86 +/- 0.90 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 16.31 +/- 0.76 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 14.25 +/- 1.20 0.003% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.57 +/- 1.36 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 16.00 +/- 0.75 0.001% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.75 +/- 0.82 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 19.65 +/- 3.11 0.000% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 22.11 +/- 3.49 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.33 +/- 0.98 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.05 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.0: * T QE LYS+ 102 - QB LYS+ 102 2.63 +/- 0.46 99.357% * 97.2926% (1.00 10.00 4.75 159.99) = 99.996% kept T QE LYS+ 99 - QB LYS+ 102 7.40 +/- 0.98 0.354% * 0.6683% (0.69 10.00 0.02 1.35) = 0.002% T QE LYS+ 99 - HB VAL 41 8.01 +/- 0.45 0.174% * 0.3003% (0.31 10.00 0.02 0.02) = 0.001% T QE LYS+ 102 - HB VAL 41 10.36 +/- 1.36 0.056% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QB LYS+ 102 11.49 +/- 1.78 0.026% * 0.8981% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.28 +/- 0.96 0.033% * 0.4036% (0.41 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 160.0: * O T HA LYS+ 102 - HG2 LYS+ 102 3.28 +/- 0.51 99.996% * 99.7392% (1.00 10.00 5.75 159.99) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 23.43 +/- 0.99 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.98 +/- 1.23 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.91 +/- 0.74 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.92 +/- 1.00 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.64 +/- 0.91 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.02 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 160.0: * O T QB LYS+ 102 - HG2 LYS+ 102 2.31 +/- 0.13 99.867% * 98.4503% (1.00 10.00 5.31 159.99) = 100.000% kept T HB VAL 41 - HG2 LYS+ 102 10.33 +/- 1.15 0.018% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 102 7.53 +/- 0.69 0.111% * 0.0336% (0.34 1.00 0.02 22.33) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 18.58 +/- 1.05 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.01 +/- 0.98 0.002% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 21.83 +/- 0.90 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.12 +/- 1.26 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 19.91 +/- 1.54 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 24.72 +/- 1.21 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 27.80 +/- 1.66 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.0: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.920% * 96.7067% (1.00 10.00 4.42 159.99) = 100.000% kept T HG3 LYS+ 106 - HG2 LYS+ 102 11.07 +/- 1.31 0.002% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 102 6.34 +/- 0.80 0.058% * 0.0330% (0.34 1.00 0.02 2.05) = 0.000% HG LEU 98 - HG2 LYS+ 102 7.94 +/- 1.02 0.019% * 0.0269% (0.28 1.00 0.02 2.05) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.93 +/- 1.33 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.22 +/- 0.96 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.24 +/- 1.11 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 17.53 +/- 0.87 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 15.85 +/- 1.48 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 24.13 +/- 2.39 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.07 +/- 1.65 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.66 +/- 1.20 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 24.40 +/- 1.81 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.55 +/- 0.71 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.0: * O T QD LYS+ 102 - HG2 LYS+ 102 2.19 +/- 0.01 99.903% * 98.2489% (1.00 10.00 4.42 159.99) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.75 +/- 0.99 0.070% * 0.0219% (0.22 1.00 0.02 1.35) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 10.83 +/- 2.44 0.016% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 10.97 +/- 1.38 0.009% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 14.47 +/- 1.63 0.002% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 23.92 +/- 1.45 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 23.73 +/- 0.82 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 19.23 +/- 1.53 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 18.48 +/- 0.97 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.34 +/- 1.20 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 25.33 +/- 3.83 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.12 +/- 1.38 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.0: * O T QE LYS+ 102 - HG2 LYS+ 102 3.20 +/- 0.11 99.698% * 98.4155% (1.00 10.00 4.42 159.99) = 99.998% kept T QE LYS+ 99 - HG2 LYS+ 102 9.01 +/- 1.01 0.247% * 0.6760% (0.69 10.00 0.02 1.35) = 0.002% T QE LYS+ 38 - HG2 LYS+ 102 12.67 +/- 2.44 0.054% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.0: * O T HA LYS+ 102 - HG3 LYS+ 102 3.07 +/- 0.64 99.629% * 97.9004% (1.00 10.00 5.05 159.99) = 100.000% kept T HA LYS+ 102 - HG3 LYS+ 106 9.39 +/- 0.26 0.206% * 0.1784% (0.18 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 15.85 +/- 0.98 0.009% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.71 +/- 1.41 0.044% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.22 +/- 0.67 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.19 +/- 0.28 0.044% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.59 +/- 1.26 0.023% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.43 +/- 1.18 0.005% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.01 +/- 1.12 0.021% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 17.63 +/- 1.21 0.005% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 20.93 +/- 1.55 0.002% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.48 +/- 1.31 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 21.92 +/- 1.00 0.001% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.66 +/- 1.52 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.58 +/- 0.61 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.98 +/- 0.39 0.002% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.97 +/- 1.08 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 25.79 +/- 1.24 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.77 +/- 1.45 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 26.90 +/- 0.68 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.96 +/- 0.48 0.002% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.16 +/- 1.24 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.88 +/- 0.34 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.50 +/- 1.33 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.03 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.957, support = 4.99, residual support = 160.7: * O T QB LYS+ 102 - HG3 LYS+ 102 2.40 +/- 0.18 46.448% * 78.5716% (1.00 10.00 4.75 159.99) = 78.974% kept O QB LYS+ 65 - HG3 LYS+ 65 2.35 +/- 0.16 52.672% * 18.4460% (0.80 1.00 5.89 163.32) = 21.025% kept QB LYS+ 66 - HG3 LYS+ 65 6.49 +/- 0.67 0.211% * 0.0439% (0.56 1.00 0.02 29.57) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.00 +/- 1.60 0.038% * 0.1900% (0.24 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.26 +/- 1.16 0.152% * 0.0268% (0.34 1.00 0.02 22.33) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.93 +/- 0.72 0.107% * 0.0377% (0.48 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 10.51 +/- 1.15 0.009% * 0.3824% (0.49 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.97 +/- 0.60 0.018% * 0.1432% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 65 8.23 +/- 1.45 0.077% * 0.0311% (0.40 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.79 +/- 0.36 0.248% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.99 +/- 1.08 0.001% * 0.3903% (0.50 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 11.48 +/- 1.44 0.005% * 0.0697% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 14.27 +/- 1.16 0.001% * 0.0758% (0.97 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 17.84 +/- 0.81 0.000% * 0.3112% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.44 +/- 0.80 0.001% * 0.0617% (0.79 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 21.75 +/- 0.92 0.000% * 0.6394% (0.81 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 13.27 +/- 1.41 0.002% * 0.0190% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.39 +/- 1.29 0.003% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 13.89 +/- 0.34 0.001% * 0.0132% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.26 +/- 1.02 0.000% * 0.0383% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 14.51 +/- 0.63 0.001% * 0.0138% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 18.79 +/- 1.05 0.000% * 0.0540% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 18.78 +/- 1.52 0.000% * 0.0590% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 16.97 +/- 1.25 0.000% * 0.0268% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.57 +/- 0.58 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.00 +/- 0.92 0.000% * 0.0770% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.83 +/- 0.67 0.001% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 23.90 +/- 1.61 0.000% * 0.0725% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.26 +/- 0.39 0.000% * 0.0140% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 21.43 +/- 0.72 0.000% * 0.0218% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.07 +/- 1.40 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 24.97 +/- 1.19 0.000% * 0.0382% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 19.95 +/- 1.46 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 25.53 +/- 0.76 0.000% * 0.0360% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.11 +/- 0.71 0.001% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 17.53 +/- 1.03 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 22.46 +/- 1.68 0.000% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 23.01 +/- 0.52 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 27.56 +/- 1.84 0.000% * 0.0121% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 28.37 +/- 1.23 0.000% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.0: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 98.336% * 96.9231% (1.00 10.00 4.42 159.99) = 99.999% kept QG LYS+ 66 - HG3 LYS+ 65 5.88 +/- 1.25 0.738% * 0.0684% (0.71 1.00 0.02 29.57) = 0.001% QB ALA 61 - HG3 LYS+ 65 4.40 +/- 0.98 0.886% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 11.07 +/- 1.31 0.002% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.25 +/- 1.27 0.006% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.32 +/- 0.70 0.005% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 9.61 +/- 0.78 0.004% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.04 +/- 0.82 0.002% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 8.99 +/- 1.06 0.007% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.93 +/- 1.33 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.76 +/- 1.51 0.002% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.01 +/- 0.48 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.11 +/- 1.25 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.59 +/- 1.06 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 15.05 +/- 0.93 0.000% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 11.36 +/- 0.49 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.66 +/- 1.72 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 14.82 +/- 0.88 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.62 +/- 1.55 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.23 +/- 1.99 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.24 +/- 1.11 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.86 +/- 0.74 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 17.15 +/- 1.08 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 17.91 +/- 1.95 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.27 +/- 1.20 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.39 +/- 0.98 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 14.94 +/- 1.04 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.20 +/- 0.16 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 16.16 +/- 1.31 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 20.08 +/- 1.71 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.07 +/- 0.33 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.51 +/- 1.13 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.40 +/- 1.17 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.16 +/- 0.80 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.21 +/- 0.47 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 16.06 +/- 1.58 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.77 +/- 0.57 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 17.10 +/- 0.93 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.09 +/- 1.05 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.89 +/- 0.54 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 20.64 +/- 1.33 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 20.66 +/- 3.90 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 21.13 +/- 1.67 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 23.81 +/- 5.21 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 18.42 +/- 4.43 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.13 +/- 1.91 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 23.24 +/- 0.88 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 21.14 +/- 1.07 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 24.52 +/- 1.71 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.29 +/- 0.64 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 19.63 +/- 1.42 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.38 +/- 1.24 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.796, support = 4.11, residual support = 160.9: * O T QD LYS+ 102 - HG3 LYS+ 102 2.50 +/- 0.08 24.600% * 65.1394% (1.00 10.00 4.00 159.99) = 63.055% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.42 +/- 0.14 30.256% * 30.0118% (0.46 10.00 4.28 163.32) = 35.731% kept O QD LYS+ 106 - HG3 LYS+ 106 2.26 +/- 0.13 45.050% * 0.6847% (0.05 1.00 4.63 133.92) = 1.214% kept T QD LYS+ 102 - HG3 LYS+ 106 9.66 +/- 0.98 0.010% * 0.1187% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 11.08 +/- 1.14 0.005% * 0.1330% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 9.60 +/- 1.82 0.019% * 0.0259% (0.40 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 8.13 +/- 0.82 0.024% * 0.0145% (0.22 1.00 0.02 1.35) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 11.28 +/- 2.49 0.006% * 0.0522% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.66 +/- 1.60 0.007% * 0.0162% (0.25 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 16.35 +/- 1.24 0.000% * 0.3236% (0.50 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 15.31 +/- 0.99 0.001% * 0.2179% (0.33 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 13.26 +/- 0.82 0.001% * 0.0815% (0.13 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.40 +/- 0.29 0.009% * 0.0062% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 18.52 +/- 1.28 0.000% * 0.2678% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.38 +/- 1.27 0.001% * 0.0489% (0.75 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.88 +/- 1.14 0.000% * 0.1832% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 14.49 +/- 1.56 0.001% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 15.29 +/- 0.88 0.000% * 0.0488% (0.07 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 19.91 +/- 3.96 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.70 +/- 0.64 0.000% * 0.5301% (0.81 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 23.65 +/- 1.51 0.000% * 0.4474% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.84 +/- 1.06 0.000% * 0.3641% (0.56 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 12.97 +/- 1.76 0.002% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 23.91 +/- 0.80 0.000% * 0.3688% (0.57 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 18.42 +/- 1.49 0.000% * 0.0501% (0.77 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.38 +/- 0.74 0.000% * 0.0279% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 11.25 +/- 0.39 0.003% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 19.38 +/- 1.42 0.000% * 0.0601% (0.92 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.28 +/- 0.69 0.000% * 0.0672% (0.10 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.36 +/- 0.30 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.25 +/- 0.69 0.001% * 0.0067% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.92 +/- 0.38 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.55 +/- 0.87 0.000% * 0.0118% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.46 +/- 0.82 0.000% * 0.0095% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 18.49 +/- 3.66 0.000% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.32 +/- 0.71 0.000% * 0.2223% (0.34 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.15 +/- 1.55 0.000% * 0.0616% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 22.45 +/- 1.45 0.000% * 0.0300% (0.46 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 25.07 +/- 4.27 0.000% * 0.0421% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 23.82 +/- 1.60 0.000% * 0.0369% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 23.25 +/- 1.63 0.000% * 0.0299% (0.46 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.11 +/- 0.47 0.000% * 0.0132% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.30 +/- 1.02 0.000% * 0.0170% (0.26 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 19.18 +/- 1.09 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 24.22 +/- 3.00 0.000% * 0.0209% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 25.72 +/- 0.86 0.000% * 0.0306% (0.47 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 26.74 +/- 1.05 0.000% * 0.0343% (0.53 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 25.72 +/- 1.22 0.000% * 0.0183% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.0: * O T QE LYS+ 102 - HG3 LYS+ 102 2.20 +/- 0.12 99.880% * 94.7812% (1.00 10.00 4.00 159.99) = 99.999% kept T QE LYS+ 38 - HG3 LYS+ 33 9.30 +/- 1.72 0.045% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 102 9.38 +/- 0.87 0.021% * 0.6511% (0.69 10.00 0.02 1.35) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.09 +/- 1.31 0.036% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 13.09 +/- 2.50 0.005% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.96 +/- 1.44 0.005% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 20.54 +/- 4.21 0.001% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.05 +/- 0.87 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.78 +/- 0.71 0.005% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.64 +/- 1.43 0.001% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 23.66 +/- 1.14 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 19.27 +/- 0.73 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.0: * T HA LYS+ 102 - QD LYS+ 102 2.94 +/- 0.74 98.873% * 99.0980% (1.00 10.00 5.05 159.99) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 7.11 +/- 0.71 1.064% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 22.56 +/- 0.79 0.001% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 22.91 +/- 0.61 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 13.09 +/- 1.11 0.030% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.60 +/- 1.08 0.007% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 21.63 +/- 1.15 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.33 +/- 1.02 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 16.44 +/- 1.00 0.007% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 16.18 +/- 0.75 0.007% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 19.19 +/- 1.04 0.003% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 20.43 +/- 0.90 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 20.56 +/- 0.65 0.002% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 22.16 +/- 0.73 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 26.13 +/- 0.89 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 30.33 +/- 0.85 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.34 +/- 0.56 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 24.18 +/- 0.70 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.815, support = 4.9, residual support = 160.8: * O T QB LYS+ 102 - QD LYS+ 102 2.27 +/- 0.36 43.095% * 77.3438% (1.00 10.00 4.75 159.99) = 75.424% kept O T QB LYS+ 65 - QD LYS+ 65 2.12 +/- 0.12 56.678% * 19.1619% (0.25 10.00 5.37 163.32) = 24.576% kept T HB VAL 41 - QD LYS+ 102 10.23 +/- 1.31 0.007% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.75 +/- 0.71 0.083% * 0.0264% (0.34 1.00 0.02 22.33) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.13 +/- 0.71 0.010% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.35 +/- 0.37 0.081% * 0.0134% (0.17 1.00 0.02 29.57) = 0.000% HB3 GLN 17 - QD LYS+ 65 7.82 +/- 1.18 0.034% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 11.58 +/- 0.99 0.002% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.72 +/- 0.90 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.55 +/- 0.50 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.61 +/- 1.00 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.69 +/- 0.94 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.51 +/- 0.71 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.26 +/- 0.82 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.54 +/- 1.01 0.005% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.42 +/- 1.05 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 18.77 +/- 0.97 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.51 +/- 0.79 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 14.14 +/- 0.96 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.67 +/- 0.70 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.95 +/- 1.33 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.57 +/- 1.36 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.32 +/- 1.00 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.37 +/- 0.86 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 18.65 +/- 0.79 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 23.85 +/- 0.82 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.47 +/- 0.70 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 18.53 +/- 0.97 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.90 +/- 1.41 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 27.59 +/- 0.86 0.000% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 160.0: * O T HG2 LYS+ 102 - QD LYS+ 102 2.19 +/- 0.01 94.082% * 98.4875% (1.00 10.00 4.42 159.99) = 99.999% kept QB ALA 61 - QD LYS+ 65 4.47 +/- 0.85 4.964% * 0.0131% (0.13 1.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 5.38 +/- 0.79 0.681% * 0.0216% (0.22 1.00 0.02 29.57) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.54 +/- 0.32 0.140% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.62 +/- 0.66 0.028% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.03 +/- 0.80 0.006% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.18 +/- 1.34 0.027% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.31 +/- 0.48 0.017% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.47 +/- 0.73 0.032% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.59 +/- 1.34 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 16.39 +/- 0.73 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 17.01 +/- 1.54 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.93 +/- 0.94 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.82 +/- 1.20 0.005% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 14.76 +/- 0.88 0.001% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 14.95 +/- 0.93 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.46 +/- 0.59 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.43 +/- 0.99 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.21 +/- 0.76 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.62 +/- 0.80 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.80 +/- 0.80 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 23.92 +/- 1.45 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 23.73 +/- 0.82 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.38 +/- 0.40 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.54 +/- 0.45 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.03 +/- 1.09 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.42 +/- 0.61 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.68 +/- 0.78 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 18.48 +/- 1.26 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 21.39 +/- 4.34 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 19.81 +/- 1.39 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.24 +/- 1.15 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.06 +/- 0.85 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.24 +/- 1.05 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 21.56 +/- 1.86 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.02 +/- 1.04 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 22.79 +/- 2.82 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 23.09 +/- 1.66 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 26.18 +/- 1.16 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.826, support = 4.07, residual support = 160.8: * O T HG3 LYS+ 102 - QD LYS+ 102 2.50 +/- 0.08 44.941% * 76.0877% (1.00 10.00 4.00 159.99) = 76.899% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.42 +/- 0.14 54.493% * 18.8507% (0.25 10.00 4.28 163.32) = 23.101% kept T HG3 LYS+ 106 - QD LYS+ 102 9.66 +/- 0.98 0.018% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 102 6.26 +/- 0.72 0.227% * 0.0260% (0.34 1.00 0.02 2.05) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 6.23 +/- 0.63 0.215% * 0.0197% (0.26 1.00 0.02 26.23) = 0.000% HG LEU 98 - QD LYS+ 102 7.79 +/- 1.10 0.072% * 0.0212% (0.28 1.00 0.02 2.05) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.24 +/- 0.76 0.010% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 16.42 +/- 1.06 0.001% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 16.35 +/- 1.24 0.001% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 13.26 +/- 0.82 0.002% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.76 +/- 0.63 0.002% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 12.21 +/- 0.80 0.004% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.88 +/- 1.14 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.70 +/- 0.64 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.28 +/- 0.69 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 14.67 +/- 0.94 0.001% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 21.54 +/- 1.15 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 14.87 +/- 1.25 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 14.42 +/- 1.51 0.002% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.84 +/- 1.06 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 23.65 +/- 1.51 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 23.91 +/- 0.80 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.18 +/- 1.03 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.92 +/- 1.33 0.002% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 12.93 +/- 0.85 0.003% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.13 +/- 0.80 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.47 +/- 1.09 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.42 +/- 0.94 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 22.75 +/- 2.39 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.53 +/- 0.71 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 21.60 +/- 1.80 0.000% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 16.93 +/- 0.65 0.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.70 +/- 1.12 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.32 +/- 0.71 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 16.72 +/- 1.32 0.001% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 18.55 +/- 0.90 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.76 +/- 0.81 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.76 +/- 0.73 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.96 +/- 1.39 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 21.43 +/- 0.76 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 22.17 +/- 0.67 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.86 +/- 2.27 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.0: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.01 99.978% * 97.1326% (1.00 10.00 4.00 159.99) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 9.41 +/- 0.86 0.015% * 0.6672% (0.69 10.00 0.02 1.35) = 0.000% T QE LYS+ 38 - QD LYS+ 102 12.48 +/- 2.21 0.004% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 19.19 +/- 4.02 0.001% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.37 +/- 0.54 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 20.57 +/- 1.22 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 20.63 +/- 1.21 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.22 +/- 0.89 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 29.33 +/- 1.79 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 160.0: * T HA LYS+ 102 - QE LYS+ 102 3.21 +/- 0.18 99.742% * 98.6090% (1.00 10.00 5.05 159.99) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 9.21 +/- 0.50 0.200% * 0.6725% (0.68 10.00 0.02 1.35) = 0.001% T HA LYS+ 102 - QE LYS+ 38 13.09 +/- 1.66 0.031% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.42 +/- 0.69 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.69 +/- 1.24 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.50 +/- 1.32 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 19.35 +/- 2.87 0.005% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.37 +/- 0.79 0.002% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.57 +/- 0.72 0.004% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 19.89 +/- 3.57 0.006% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 23.07 +/- 0.69 0.001% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 22.01 +/- 0.98 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.67 +/- 1.18 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.28 +/- 0.69 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.88 +/- 1.07 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 27.70 +/- 1.93 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 28.85 +/- 3.33 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 32.42 +/- 3.43 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.06 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 160.0: * T QB LYS+ 102 - QE LYS+ 102 2.63 +/- 0.46 97.143% * 97.3354% (1.00 10.00 4.75 159.99) = 99.996% kept T QB LYS+ 102 - QE LYS+ 99 7.40 +/- 0.98 0.347% * 0.6638% (0.68 10.00 0.02 1.35) = 0.002% T HB VAL 41 - QE LYS+ 99 8.01 +/- 0.45 0.168% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 102 6.44 +/- 0.78 1.604% * 0.0332% (0.34 1.00 0.02 22.33) = 0.001% T HB VAL 41 - QE LYS+ 102 10.36 +/- 1.36 0.052% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.32 +/- 0.68 0.157% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 11.49 +/- 1.78 0.025% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 10.97 +/- 2.41 0.211% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.28 +/- 0.96 0.032% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 9.51 +/- 0.78 0.071% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 9.75 +/- 0.72 0.066% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 12.67 +/- 0.62 0.012% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 13.86 +/- 1.22 0.007% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 10.92 +/- 1.23 0.045% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 17.30 +/- 4.64 0.033% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 18.23 +/- 3.61 0.006% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.35 +/- 0.76 0.004% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 16.48 +/- 2.85 0.007% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 17.67 +/- 1.12 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 20.51 +/- 0.93 0.001% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.07 +/- 1.32 0.001% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.02 +/- 0.76 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 15.14 +/- 0.57 0.004% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 18.70 +/- 1.13 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 23.43 +/- 0.95 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 20.36 +/- 2.69 0.001% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.32 +/- 1.47 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 22.93 +/- 1.06 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 27.19 +/- 2.48 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 30.03 +/- 2.71 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.986, support = 4.35, residual support = 155.5: * O T HG2 LYS+ 102 - QE LYS+ 102 3.20 +/- 0.11 62.797% * 92.5528% (1.00 10.00 4.42 159.99) = 96.850% kept HG LEU 40 - QE LYS+ 99 3.75 +/- 0.79 34.569% * 5.4615% (0.55 1.00 2.16 16.22) = 3.146% kept T HG2 LYS+ 102 - QE LYS+ 99 9.01 +/- 1.01 0.161% * 0.6312% (0.68 10.00 0.02 1.35) = 0.002% HG LEU 67 - QE LYS+ 99 7.58 +/- 2.02 1.243% * 0.0434% (0.47 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QE LYS+ 99 7.00 +/- 0.88 0.751% * 0.0434% (0.47 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 102 - QE LYS+ 38 12.67 +/- 2.44 0.026% * 0.2119% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.11 +/- 1.03 0.050% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 11.15 +/- 0.73 0.037% * 0.0548% (0.59 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 12.15 +/- 0.93 0.022% * 0.0619% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 10.30 +/- 0.83 0.064% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.70 +/- 1.42 0.041% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 13.99 +/- 3.06 0.045% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.53 +/- 1.31 0.005% * 0.0907% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 14.96 +/- 3.79 0.083% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 13.63 +/- 0.66 0.011% * 0.0332% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 14.78 +/- 0.92 0.007% * 0.0505% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 14.91 +/- 2.47 0.014% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 16.50 +/- 1.18 0.004% * 0.0636% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 17.12 +/- 2.06 0.004% * 0.0636% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 15.18 +/- 2.92 0.016% * 0.0146% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 13.73 +/- 1.42 0.013% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 14.79 +/- 1.13 0.007% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.01 +/- 1.30 0.002% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.17 +/- 1.23 0.001% * 0.0803% (0.87 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 17.95 +/- 2.98 0.005% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.17 +/- 1.07 0.004% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.37 +/- 0.84 0.001% * 0.0487% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 16.96 +/- 0.60 0.003% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.23 +/- 0.99 0.002% * 0.0286% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 18.97 +/- 3.31 0.004% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 21.01 +/- 4.83 0.001% * 0.0316% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 19.85 +/- 1.55 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 19.84 +/- 1.43 0.001% * 0.0231% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 22.25 +/- 3.59 0.001% * 0.0215% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 18.64 +/- 1.57 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 23.48 +/- 2.46 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 23.30 +/- 2.17 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 24.80 +/- 4.45 0.000% * 0.0072% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 25.15 +/- 2.68 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.06 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.0: * O T HG3 LYS+ 102 - QE LYS+ 102 2.20 +/- 0.12 99.217% * 93.0940% (1.00 10.00 4.00 159.99) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.09 +/- 1.31 0.036% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.38 +/- 0.87 0.021% * 0.6349% (0.68 10.00 0.02 1.35) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 9.30 +/- 1.72 0.045% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 102 6.29 +/- 0.62 0.271% * 0.0318% (0.34 1.00 0.02 2.05) = 0.000% HB VAL 42 - QE LYS+ 99 7.98 +/- 0.73 0.057% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.96 +/- 1.44 0.005% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.78 +/- 0.71 0.005% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.88 +/- 0.44 0.129% * 0.0217% (0.23 1.00 0.02 15.89) = 0.000% HG LEU 98 - QE LYS+ 102 7.73 +/- 1.10 0.097% * 0.0259% (0.28 1.00 0.02 2.05) = 0.000% HG LEU 98 - QE LYS+ 99 8.07 +/- 0.91 0.059% * 0.0177% (0.19 1.00 0.02 15.89) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 13.09 +/- 2.50 0.005% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.64 +/- 1.43 0.001% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.05 +/- 0.87 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 9.55 +/- 1.21 0.020% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 20.54 +/- 4.21 0.001% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 13.74 +/- 1.02 0.002% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 13.23 +/- 0.80 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 13.89 +/- 2.51 0.006% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 23.66 +/- 1.14 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 16.28 +/- 1.20 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 19.27 +/- 0.73 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 11.13 +/- 0.50 0.006% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 14.09 +/- 2.77 0.003% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 16.60 +/- 1.57 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 16.17 +/- 2.49 0.001% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 14.88 +/- 1.14 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.20 +/- 1.50 0.003% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 23.01 +/- 2.56 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 20.40 +/- 0.91 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.34 +/- 0.70 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 22.98 +/- 1.30 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 19.93 +/- 1.22 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 21.17 +/- 2.17 0.000% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.45 +/- 0.71 0.000% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 22.46 +/- 1.07 0.000% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 17.52 +/- 1.64 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.55 +/- 0.98 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 20.59 +/- 3.41 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 25.35 +/- 2.58 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 29.27 +/- 2.50 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 25.63 +/- 2.17 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.858, support = 4.07, residual support = 164.1: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.01 31.715% * 80.9241% (1.00 10.00 4.00 159.99) = 83.190% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 34.616% * 12.2869% (0.15 10.00 4.57 178.14) = 13.786% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 33.597% * 2.7766% (0.18 1.00 3.74 214.51) = 3.024% kept T QD LYS+ 106 - QE LYS+ 102 8.84 +/- 1.36 0.016% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 9.41 +/- 0.86 0.005% * 0.5519% (0.68 10.00 0.02 1.35) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.51 +/- 1.05 0.012% * 0.1802% (0.22 10.00 0.02 1.35) = 0.000% QD LYS+ 38 - QE LYS+ 99 8.01 +/- 1.05 0.019% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 12.48 +/- 2.21 0.001% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 9.08 +/- 0.81 0.006% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 11.47 +/- 2.21 0.003% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 9.80 +/- 0.86 0.004% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 12.06 +/- 0.79 0.001% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 10.73 +/- 1.15 0.002% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.37 +/- 0.54 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 19.19 +/- 4.02 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 13.34 +/- 1.28 0.001% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 20.57 +/- 1.22 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 20.63 +/- 1.21 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.22 +/- 0.89 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 14.08 +/- 0.73 0.000% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.05 +/- 1.29 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.09 +/- 1.17 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.34 +/- 0.83 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.66 +/- 2.58 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 21.88 +/- 4.03 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.24 +/- 1.26 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 20.77 +/- 0.72 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 20.76 +/- 1.46 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 20.44 +/- 2.24 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.62 +/- 0.86 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 19.13 +/- 1.55 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 24.11 +/- 2.74 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 29.33 +/- 1.79 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 27.70 +/- 2.68 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 27.46 +/- 3.45 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 27.71 +/- 2.18 0.000% * 0.0105% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 0.638, support = 5.8, residual support = 137.9: * O T HB ILE 103 - HA ILE 103 2.89 +/- 0.04 19.170% * 82.5223% (1.00 10.00 5.66 137.95) = 54.918% kept O T HG12 ILE 103 - HA ILE 103 2.26 +/- 0.17 79.513% * 16.3310% (0.20 10.00 5.98 137.95) = 45.080% kept QB LYS+ 106 - HA ILE 103 5.94 +/- 0.10 0.254% * 0.0661% (0.80 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA ILE 103 6.55 +/- 0.08 0.140% * 0.0818% (0.99 1.00 0.02 5.57) = 0.000% HB3 LYS+ 38 - HA THR 39 4.87 +/- 0.22 0.870% * 0.0068% (0.08 1.00 0.02 29.18) = 0.000% QB LYS+ 33 - HA THR 39 8.45 +/- 0.64 0.034% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.15 +/- 0.53 0.001% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 11.62 +/- 1.57 0.007% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.46 +/- 0.53 0.001% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 12.72 +/- 1.00 0.003% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 14.33 +/- 0.34 0.001% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.83 +/- 1.07 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.13 +/- 0.32 0.001% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 16.47 +/- 0.83 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 12.71 +/- 0.57 0.003% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 17.88 +/- 0.70 0.000% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 16.99 +/- 1.72 0.001% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 23.17 +/- 1.92 0.000% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 21.73 +/- 1.16 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.14 +/- 0.61 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 25.77 +/- 0.55 0.000% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.43 +/- 0.75 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 27.57 +/- 1.20 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 28.59 +/- 0.99 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.23 +/- 1.21 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 32.65 +/- 0.51 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.921, support = 5.32, residual support = 137.9: * O T QG2 ILE 103 - HA ILE 103 2.85 +/- 0.07 70.133% * 68.5552% (1.00 10.00 5.39 137.95) = 85.728% kept T QD1 ILE 103 - HA ILE 103 3.45 +/- 0.46 26.038% * 30.7355% (0.45 10.00 4.90 137.95) = 14.269% kept QD2 LEU 40 - HA ILE 103 5.21 +/- 0.29 1.975% * 0.0662% (0.97 1.00 0.02 0.02) = 0.002% QD2 LEU 40 - HA THR 39 5.71 +/- 0.33 1.165% * 0.0219% (0.32 1.00 0.02 24.83) = 0.000% QD2 LEU 71 - HA THR 39 6.69 +/- 0.56 0.500% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.36 +/- 1.43 0.040% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.49 +/- 0.37 0.010% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.87 +/- 1.03 0.102% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.26 +/- 0.69 0.011% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.02 +/- 0.37 0.013% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.59 +/- 0.47 0.006% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 15.78 +/- 0.89 0.003% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 19.18 +/- 0.40 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.43 +/- 1.07 0.003% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 20.04 +/- 0.52 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 19.49 +/- 0.80 0.001% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.639, support = 5.11, residual support = 137.9: * T QD1 ILE 103 - HA ILE 103 3.45 +/- 0.46 26.039% * 78.2519% (0.92 10.00 4.90 137.95) = 57.884% kept O T QG2 ILE 103 - HA ILE 103 2.85 +/- 0.07 70.136% * 21.1374% (0.25 10.00 5.39 137.95) = 42.115% kept QD2 LEU 40 - HA ILE 103 5.21 +/- 0.29 1.975% * 0.0131% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA THR 39 6.69 +/- 0.56 0.500% * 0.0234% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.71 +/- 0.33 1.165% * 0.0043% (0.05 1.00 0.02 24.83) = 0.000% T QD1 ILE 103 - HA THR 39 12.26 +/- 0.69 0.011% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.02 +/- 0.37 0.013% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.49 +/- 0.37 0.010% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.36 +/- 1.43 0.040% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.59 +/- 0.47 0.006% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.87 +/- 1.03 0.102% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.43 +/- 1.07 0.003% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 19.18 +/- 0.40 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 20.04 +/- 0.52 0.001% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 138.0: * O T HA ILE 103 - HB ILE 103 2.89 +/- 0.04 99.980% * 98.6567% (1.00 10.00 5.66 137.95) = 100.000% kept T HA THR 39 - HB ILE 103 14.15 +/- 0.53 0.008% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 13.72 +/- 0.49 0.009% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 20.12 +/- 0.52 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 23.56 +/- 1.06 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.52 +/- 0.86 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 26.25 +/- 2.59 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 24.49 +/- 4.12 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.70 +/- 0.55 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 31.99 +/- 3.14 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 25.56 +/- 1.50 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 29.96 +/- 2.47 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.864, support = 4.88, residual support = 138.0: * O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.00 57.854% * 68.8462% (1.00 10.00 4.93 137.95) = 75.394% kept O T QD1 ILE 103 - HB ILE 103 2.29 +/- 0.32 42.115% * 30.8659% (0.45 10.00 4.72 137.95) = 24.606% kept QD2 LEU 40 - HB ILE 103 7.62 +/- 0.29 0.028% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.63 +/- 1.40 0.002% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.03 +/- 0.48 0.001% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 16.51 +/- 0.89 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.31 +/- 0.44 0.000% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.74 +/- 0.46 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.741, support = 4.78, residual support = 138.0: * O T QD1 ILE 103 - HB ILE 103 2.29 +/- 0.32 42.115% * 78.5650% (0.92 10.00 4.72 137.95) = 72.936% kept O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.00 57.854% * 21.2220% (0.25 10.00 4.93 137.95) = 27.064% kept QD2 LEU 40 - HB ILE 103 7.62 +/- 0.29 0.028% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.03 +/- 0.48 0.001% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.31 +/- 0.44 0.000% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.63 +/- 1.40 0.002% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.74 +/- 0.46 0.000% * 0.0290% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 138.0: * O T HA ILE 103 - QG2 ILE 103 2.85 +/- 0.07 99.938% * 98.6567% (1.00 10.00 5.39 137.95) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.49 +/- 0.37 0.015% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 10.72 +/- 0.44 0.037% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 16.17 +/- 0.40 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.94 +/- 0.72 0.003% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 19.62 +/- 0.71 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 21.61 +/- 2.00 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 21.03 +/- 0.45 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 20.30 +/- 3.32 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 27.21 +/- 2.48 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 21.58 +/- 1.19 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 25.43 +/- 1.91 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.985, support = 4.94, residual support = 137.9: * O T HB ILE 103 - QG2 ILE 103 2.13 +/- 0.00 87.347% * 82.9317% (1.00 10.00 4.93 137.95) = 98.171% kept O T HG12 ILE 103 - QG2 ILE 103 3.17 +/- 0.11 8.204% * 16.4121% (0.20 10.00 5.35 137.95) = 1.825% kept QB LYS+ 106 - QG2 ILE 103 3.65 +/- 0.30 3.871% * 0.0664% (0.80 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - QG2 ILE 103 4.95 +/- 0.24 0.571% * 0.0822% (0.99 1.00 0.02 5.57) = 0.001% QB LYS+ 33 - QG2 ILE 103 14.38 +/- 0.46 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.25 +/- 0.63 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.30 +/- 0.85 0.002% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.27 +/- 0.73 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.72 +/- 0.94 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 19.09 +/- 1.68 0.000% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.11 +/- 0.91 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.71 +/- 0.57 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 20.47 +/- 0.58 0.000% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.9, residual support = 138.0: * T HA ILE 103 - QD1 ILE 103 3.45 +/- 0.46 99.667% * 98.6567% (0.92 10.00 4.90 137.95) = 99.999% kept T HA THR 39 - QD1 ILE 103 12.26 +/- 0.69 0.056% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 ILE 103 9.80 +/- 0.69 0.216% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.71 +/- 0.64 0.021% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 17.55 +/- 0.92 0.007% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 15.77 +/- 1.09 0.013% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 19.85 +/- 2.03 0.004% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 18.51 +/- 3.21 0.008% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.55 +/- 0.86 0.003% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 26.31 +/- 2.58 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 20.68 +/- 1.33 0.003% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 24.50 +/- 2.16 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.778, support = 4.7, residual support = 137.9: * O T HB ILE 103 - QD1 ILE 103 2.29 +/- 0.32 41.625% * 82.9317% (0.92 10.00 4.72 137.95) = 80.337% kept O T HG12 ILE 103 - QD1 ILE 103 2.14 +/- 0.01 51.453% * 16.4121% (0.18 10.00 4.62 137.95) = 19.653% kept QB LYS+ 106 - QD1 ILE 103 3.74 +/- 0.80 6.830% * 0.0664% (0.74 1.00 0.02 0.02) = 0.011% HB3 ASP- 105 - QD1 ILE 103 7.12 +/- 0.94 0.088% * 0.0822% (0.91 1.00 0.02 5.57) = 0.000% QB LYS+ 33 - QD1 ILE 103 12.94 +/- 0.63 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 12.93 +/- 1.17 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 14.41 +/- 1.06 0.001% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 17.26 +/- 1.84 0.000% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.24 +/- 1.36 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 15.92 +/- 1.18 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 16.92 +/- 1.33 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 103 19.32 +/- 0.70 0.000% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.47 +/- 0.89 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.5: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.919% * 99.7433% (0.87 10.00 5.98 219.49) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.76 +/- 0.19 0.049% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.03 +/- 0.42 0.016% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.30 +/- 0.68 0.015% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.10 +/- 0.80 0.001% * 0.0605% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.5: * O T HB3 LEU 104 - HA LEU 104 2.50 +/- 0.03 99.947% * 99.4463% (0.76 10.00 5.31 219.49) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.95 +/- 0.55 0.027% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 11.11 +/- 0.56 0.014% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 13.02 +/- 0.68 0.005% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 12.94 +/- 0.58 0.005% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 16.30 +/- 1.41 0.002% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.83, residual support = 219.5: * O T HG LEU 104 - HA LEU 104 3.39 +/- 0.24 97.820% * 99.5259% (1.00 10.00 5.83 219.49) = 99.998% kept HB3 LYS+ 121 - HA LEU 104 6.97 +/- 0.61 1.606% * 0.0995% (1.00 1.00 0.02 0.02) = 0.002% HD2 LYS+ 121 - HA LEU 104 8.30 +/- 0.60 0.543% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 15.51 +/- 0.54 0.012% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 16.91 +/- 0.82 0.007% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.73 +/- 0.87 0.002% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 18.52 +/- 1.40 0.004% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.95 +/- 0.54 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 20.75 +/- 0.67 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.15 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.5: * T QD1 LEU 104 - HA LEU 104 3.53 +/- 0.06 99.708% * 98.8828% (0.96 10.00 5.31 219.49) = 99.999% kept T QD1 LEU 63 - HA LEU 104 9.96 +/- 0.39 0.207% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.91 +/- 0.70 0.029% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 12.87 +/- 0.45 0.044% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 19.57 +/- 3.78 0.005% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 20.15 +/- 3.09 0.004% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 20.06 +/- 1.24 0.003% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.15 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.86, residual support = 219.5: * T QD2 LEU 104 - HA LEU 104 1.95 +/- 0.26 99.810% * 98.7440% (1.00 10.00 5.86 219.49) = 99.999% kept T QD1 LEU 98 - HA LEU 104 6.06 +/- 0.42 0.161% * 0.3048% (0.31 10.00 0.02 6.20) = 0.000% T QG1 VAL 41 - HA LEU 104 8.35 +/- 0.33 0.022% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.00 +/- 0.64 0.000% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 10.73 +/- 0.80 0.006% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 17.18 +/- 1.00 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 19.07 +/- 0.48 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 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 = 219.5: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.999% * 99.7454% (0.87 10.00 5.98 219.49) = 100.000% kept HA GLU- 14 - HB2 LEU 104 22.10 +/- 1.17 0.001% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 26.67 +/- 1.71 0.000% * 0.0647% (0.56 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 28.68 +/- 3.28 0.000% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 LEU 104 28.29 +/- 2.45 0.000% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 5.38, residual support = 219.5: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.973% * 99.4463% (0.66 10.00 5.38 219.49) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.59 +/- 0.51 0.016% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.26 +/- 0.62 0.005% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 11.08 +/- 0.63 0.002% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.07 +/- 0.57 0.003% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.98 +/- 1.44 0.000% * 0.1167% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 219.5: * O T HG LEU 104 - HB2 LEU 104 2.31 +/- 0.16 99.055% * 99.5259% (0.87 10.00 6.00 219.49) = 99.999% kept HB3 LYS+ 121 - HB2 LEU 104 5.60 +/- 0.74 0.668% * 0.0995% (0.87 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HB2 LEU 104 7.12 +/- 1.07 0.270% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 14.83 +/- 0.56 0.002% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.50 +/- 0.79 0.002% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 18.21 +/- 0.87 0.000% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 16.50 +/- 1.41 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 17.79 +/- 0.66 0.001% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.28 +/- 0.47 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.837, support = 5.38, residual support = 219.5: * O T QD1 LEU 104 - HB2 LEU 104 2.68 +/- 0.05 99.777% * 98.8828% (0.84 10.00 5.38 219.49) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 7.72 +/- 0.45 0.190% * 0.4212% (0.36 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 104 12.26 +/- 0.68 0.012% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.29 +/- 0.50 0.019% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 19.02 +/- 3.55 0.001% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 19.04 +/- 2.92 0.001% * 0.0820% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 19.36 +/- 1.15 0.001% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.08, residual support = 219.5: * O T QD2 LEU 104 - HB2 LEU 104 3.09 +/- 0.18 96.303% * 99.0156% (0.87 10.00 6.08 219.49) = 99.997% kept T QG1 VAL 41 - HB2 LEU 104 7.10 +/- 0.32 0.714% * 0.1960% (0.17 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HB2 LEU 104 5.85 +/- 0.62 2.799% * 0.0306% (0.27 1.00 0.02 6.20) = 0.001% T QG2 VAL 18 - HB2 LEU 104 13.62 +/- 0.65 0.015% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB2 LEU 104 9.26 +/- 0.77 0.158% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 15.08 +/- 1.03 0.008% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 17.23 +/- 0.50 0.003% * 0.0680% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.5: * O T HA LEU 104 - HB3 LEU 104 2.50 +/- 0.03 100.000% * 99.7454% (0.76 10.00 5.31 219.49) = 100.000% kept HA GLU- 14 - HB3 LEU 104 23.33 +/- 1.12 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 27.81 +/- 1.60 0.000% * 0.0647% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 29.91 +/- 3.36 0.000% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 LEU 104 29.38 +/- 2.54 0.000% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.38, residual support = 219.5: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.995% * 99.7433% (0.66 10.00 5.38 219.49) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.10 +/- 0.17 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 11.41 +/- 0.46 0.001% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.29 +/- 0.71 0.002% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 18.90 +/- 0.81 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.27, residual support = 219.5: * O T HG LEU 104 - HB3 LEU 104 2.95 +/- 0.08 92.901% * 99.5259% (0.76 10.00 5.27 219.49) = 99.993% kept HB3 LYS+ 121 - HB3 LEU 104 4.92 +/- 0.70 6.055% * 0.0995% (0.76 1.00 0.02 0.02) = 0.007% HD2 LYS+ 121 - HB3 LEU 104 6.59 +/- 0.75 1.027% * 0.0307% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 15.15 +/- 0.54 0.005% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 14.77 +/- 0.81 0.006% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 19.66 +/- 0.90 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 17.96 +/- 1.44 0.002% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 18.66 +/- 0.71 0.002% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.73 +/- 0.46 0.001% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 5.0, residual support = 219.5: * O T QD1 LEU 104 - HB3 LEU 104 2.12 +/- 0.06 99.968% * 98.8828% (0.74 10.00 5.00 219.49) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.49 +/- 0.40 0.026% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.71 +/- 0.68 0.001% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 11.56 +/- 0.52 0.004% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 20.22 +/- 3.59 0.000% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 20.40 +/- 2.91 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 20.36 +/- 1.20 0.000% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.41, residual support = 219.5: * O T QD2 LEU 104 - HB3 LEU 104 2.77 +/- 0.11 99.372% * 99.0156% (0.76 10.00 5.41 219.49) = 100.000% kept T QG1 VAL 41 - HB3 LEU 104 8.35 +/- 0.31 0.138% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 6.99 +/- 0.55 0.448% * 0.0306% (0.24 1.00 0.02 6.20) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.76 +/- 0.67 0.005% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 10.70 +/- 0.76 0.034% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 16.40 +/- 1.05 0.003% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.47 +/- 0.51 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 5.83, residual support = 219.5: * O T HA LEU 104 - HG LEU 104 3.39 +/- 0.24 99.997% * 99.7454% (1.00 10.00 5.83 219.49) = 100.000% kept HA GLU- 14 - HG LEU 104 21.72 +/- 1.44 0.002% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 26.04 +/- 1.95 0.001% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 29.68 +/- 3.39 0.000% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG LEU 104 29.57 +/- 2.47 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 219.5: * O T HB2 LEU 104 - HG LEU 104 2.31 +/- 0.16 99.985% * 99.7433% (0.87 10.00 6.00 219.49) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.80 +/- 0.24 0.006% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 12.78 +/- 0.54 0.004% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.10 +/- 0.88 0.005% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 20.85 +/- 0.75 0.000% * 0.0605% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.27, residual support = 219.5: * O T HB3 LEU 104 - HG LEU 104 2.95 +/- 0.08 99.429% * 99.4463% (0.76 10.00 5.27 219.49) = 99.999% kept QG1 VAL 70 - HG LEU 104 7.54 +/- 0.70 0.420% * 0.1256% (0.97 1.00 0.02 0.02) = 0.001% QD1 LEU 123 - HG LEU 104 10.30 +/- 0.71 0.062% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 10.71 +/- 0.67 0.049% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.36 +/- 0.67 0.033% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.63 +/- 1.42 0.008% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 5.27, residual support = 219.5: * O T QD1 LEU 104 - HG LEU 104 2.12 +/- 0.01 99.977% * 98.8828% (0.97 10.00 5.27 219.49) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.12 +/- 0.61 0.017% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 12.28 +/- 0.65 0.003% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.07 +/- 0.51 0.002% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 19.69 +/- 3.59 0.000% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 19.55 +/- 3.00 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 20.58 +/- 1.13 0.000% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 5.83, residual support = 219.5: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.00 99.388% * 99.0156% (1.00 10.00 5.83 219.49) = 99.999% kept T QG1 VAL 41 - HG LEU 104 6.13 +/- 0.53 0.194% * 0.1960% (0.20 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 5.54 +/- 0.60 0.401% * 0.0306% (0.31 1.00 0.02 6.20) = 0.000% T QG2 VAL 18 - HG LEU 104 14.31 +/- 0.82 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 104 9.62 +/- 0.86 0.014% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 14.91 +/- 1.11 0.001% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 18.27 +/- 0.58 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.5: * T HA LEU 104 - QD1 LEU 104 3.53 +/- 0.06 99.606% * 99.2875% (0.96 10.00 5.31 219.49) = 100.000% kept T HA LEU 104 - QD1 LEU 63 9.96 +/- 0.39 0.207% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.91 +/- 0.70 0.028% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 12.49 +/- 1.61 0.076% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 16.24 +/- 3.05 0.041% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 18.30 +/- 0.94 0.006% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.43 +/- 1.03 0.016% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 21.82 +/- 1.28 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 18.72 +/- 1.94 0.005% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 26.44 +/- 2.75 0.001% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 19.88 +/- 1.24 0.003% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 19.65 +/- 1.47 0.004% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 26.20 +/- 2.04 0.001% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 22.65 +/- 1.51 0.002% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 21.92 +/- 1.23 0.002% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 222.1: * O T HB2 LEU 104 - QD1 LEU 104 2.68 +/- 0.05 18.673% * 92.9235% (0.84 10.00 5.38 219.49) = 86.234% kept O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 78.479% * 3.4554% (0.03 10.00 5.64 243.37) = 13.477% kept T QD1 ILE 119 - QD1 LEU 63 3.98 +/- 0.61 2.743% * 2.1198% (0.10 10.00 0.38 0.02) = 0.289% T HB2 LEU 104 - QD1 LEU 63 7.72 +/- 0.45 0.035% * 0.1711% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.27 +/- 0.44 0.006% * 0.6065% (0.55 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 9.86 +/- 0.67 0.008% * 0.1876% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 8.00 +/- 0.47 0.028% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.85 +/- 0.12 0.004% * 0.1034% (0.93 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 12.26 +/- 0.68 0.002% * 0.1711% (0.15 10.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 13.09 +/- 0.46 0.001% * 0.1117% (0.10 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 10.26 +/- 1.03 0.007% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.06 +/- 1.01 0.009% * 0.0104% (0.09 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.15 +/- 0.71 0.002% * 0.0346% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.34 +/- 0.66 0.000% * 0.0564% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.05 +/- 1.17 0.000% * 0.0104% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.712, support = 5.04, residual support = 220.4: * O T HB3 LEU 104 - QD1 LEU 104 2.12 +/- 0.06 64.426% * 89.6045% (0.74 10.00 5.00 219.49) = 96.084% kept O T HB3 LEU 63 - QD1 LEU 63 2.47 +/- 0.16 26.477% * 8.8779% (0.07 10.00 5.92 243.37) = 3.912% kept QD1 LEU 71 - QD1 LEU 73 3.83 +/- 1.51 8.118% * 0.0214% (0.18 1.00 0.02 0.02) = 0.003% QG1 VAL 70 - QD1 LEU 104 5.94 +/- 0.61 0.158% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 5.59 +/- 0.78 0.304% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.30 +/- 0.57 0.010% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.58 +/- 0.58 0.035% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 5.70 +/- 0.35 0.179% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.49 +/- 0.40 0.016% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.83 +/- 1.15 0.127% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 6.50 +/- 0.60 0.107% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.75 +/- 0.57 0.008% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.58 +/- 0.83 0.016% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 11.18 +/- 1.07 0.003% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 9.15 +/- 0.43 0.011% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.71 +/- 1.27 0.002% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.71 +/- 0.68 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 13.74 +/- 1.04 0.001% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.27, residual support = 219.5: * O T HG LEU 104 - QD1 LEU 104 2.12 +/- 0.01 96.077% * 98.9901% (0.97 10.00 5.27 219.49) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 5.18 +/- 0.64 0.575% * 0.0990% (0.97 1.00 0.02 0.02) = 0.001% QG2 THR 26 - QD1 LEU 73 4.09 +/- 0.39 2.310% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 6.79 +/- 0.81 0.126% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.12 +/- 0.61 0.017% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 6.62 +/- 1.50 0.528% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.74 +/- 0.56 0.107% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.51 +/- 0.87 0.065% * 0.0125% (0.12 1.00 0.02 5.47) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 7.01 +/- 0.89 0.098% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 12.28 +/- 0.65 0.003% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 8.77 +/- 0.64 0.022% * 0.0176% (0.17 1.00 0.02 41.97) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.95 +/- 0.63 0.019% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.61 +/- 0.58 0.012% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.05 +/- 0.60 0.003% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.36 +/- 0.45 0.027% * 0.0045% (0.04 1.00 0.02 1.43) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 14.64 +/- 0.45 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 13.87 +/- 1.24 0.001% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.96 +/- 0.69 0.000% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.35 +/- 0.66 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.22 +/- 0.96 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.49 +/- 0.32 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.93 +/- 0.71 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 13.94 +/- 1.41 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.64 +/- 0.46 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 16.64 +/- 0.71 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 13.75 +/- 0.93 0.001% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.76 +/- 1.57 0.001% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 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 = 219.5: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.02 71.874% * 98.3006% (0.97 10.00 5.45 219.49) = 99.997% kept QG1 VAL 43 - QD1 LEU 73 3.02 +/- 0.94 26.673% * 0.0062% (0.06 1.00 0.02 9.75) = 0.002% T QG1 VAL 41 - QD1 LEU 104 6.32 +/- 0.26 0.103% * 0.1945% (0.19 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 6.25 +/- 0.75 0.167% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 73 4.87 +/- 0.50 0.680% * 0.0175% (0.17 1.00 0.02 4.11) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.10 +/- 0.63 0.059% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 73 6.13 +/- 0.56 0.132% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.25 +/- 0.44 0.116% * 0.0303% (0.30 1.00 0.02 6.20) = 0.000% T QD2 LEU 104 - QD1 LEU 63 8.93 +/- 0.44 0.013% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.33 +/- 0.55 0.002% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.79 +/- 0.43 0.015% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.41 +/- 0.76 0.003% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 9.33 +/- 0.65 0.011% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.25 +/- 0.47 0.052% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 8.22 +/- 0.72 0.024% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 7.52 +/- 0.98 0.038% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 13.14 +/- 0.96 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.40 +/- 0.93 0.007% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.74 +/- 1.10 0.021% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.57 +/- 0.52 0.009% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 16.09 +/- 0.43 0.000% * 0.0675% (0.66 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 5.86, residual support = 219.5: * T HA LEU 104 - QD2 LEU 104 1.95 +/- 0.26 99.966% * 99.4871% (1.00 10.00 5.86 219.49) = 100.000% kept T HA LEU 104 - QG1 VAL 41 8.35 +/- 0.33 0.022% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.22 +/- 1.16 0.009% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.00 +/- 0.64 0.000% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 19.77 +/- 0.90 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 14.94 +/- 1.54 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 23.23 +/- 1.49 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 14.23 +/- 1.26 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 25.22 +/- 3.07 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 25.10 +/- 2.23 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.64 +/- 2.15 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 22.78 +/- 1.12 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 22.72 +/- 0.91 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 22.88 +/- 2.72 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 23.57 +/- 1.88 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.01 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.08, residual support = 219.5: * O T HB2 LEU 104 - QD2 LEU 104 3.09 +/- 0.18 97.812% * 99.4846% (0.87 10.00 6.08 219.49) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 7.10 +/- 0.32 0.728% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 10.27 +/- 0.15 0.075% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.64 +/- 1.19 0.895% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 8.78 +/- 0.76 0.228% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 11.71 +/- 0.41 0.035% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.62 +/- 0.65 0.015% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 11.69 +/- 0.66 0.037% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 11.65 +/- 1.08 0.043% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 10.82 +/- 0.48 0.057% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.32 +/- 0.68 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 14.72 +/- 1.24 0.010% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 12.82 +/- 0.49 0.021% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.64 +/- 0.80 0.040% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.02 +/- 0.68 0.001% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.455, support = 4.72, residual support = 149.9: * O T HB3 LEU 104 - QD2 LEU 104 2.77 +/- 0.11 15.416% * 83.3286% (0.76 10.00 5.41 219.49) = 50.708% kept O T QG1 VAL 18 - QG2 VAL 18 2.08 +/- 0.03 83.102% * 15.0261% (0.14 10.00 4.00 78.32) = 49.292% kept QD1 LEU 71 - QG1 VAL 41 4.70 +/- 0.67 1.011% * 0.0058% (0.05 1.00 0.02 3.94) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.72 +/- 0.61 0.036% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 6.77 +/- 1.06 0.104% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.68 +/- 1.29 0.001% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.57 +/- 0.52 0.009% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.35 +/- 0.31 0.021% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.93 +/- 1.02 0.113% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.24 +/- 0.82 0.007% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.34 +/- 0.38 0.113% * 0.0057% (0.05 1.00 0.02 2.71) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.69 +/- 0.64 0.038% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.05 +/- 0.90 0.008% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.17 +/- 0.62 0.004% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.19 +/- 1.33 0.008% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.76 +/- 0.67 0.001% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 11.48 +/- 0.91 0.003% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.50 +/- 0.70 0.005% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 219.5: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.00 93.750% * 99.1828% (1.00 10.00 5.83 219.49) = 99.998% kept HG2 LYS+ 65 - QG2 VAL 18 5.74 +/- 1.71 2.334% * 0.0449% (0.04 1.00 0.24 0.02) = 0.001% HD3 LYS+ 74 - QG2 VAL 18 4.44 +/- 1.10 3.422% * 0.0147% (0.15 1.00 0.02 0.02) = 0.001% HB3 LYS+ 121 - QD2 LEU 104 6.79 +/- 0.53 0.101% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG1 VAL 41 6.13 +/- 0.53 0.182% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.07 +/- 0.66 0.038% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 9.05 +/- 1.20 0.024% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 7.17 +/- 1.00 0.089% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 14.31 +/- 0.82 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 14.74 +/- 0.45 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.18 +/- 0.64 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 8.69 +/- 0.81 0.024% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 14.31 +/- 1.29 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.80 +/- 0.83 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.27 +/- 0.85 0.005% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 11.26 +/- 0.90 0.005% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.02 +/- 1.09 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.52 +/- 0.63 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.78 +/- 0.48 0.010% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.27 +/- 0.79 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.38 +/- 0.62 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 14.23 +/- 1.71 0.002% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 14.02 +/- 0.43 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 12.42 +/- 1.28 0.003% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.20 +/- 0.51 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 16.94 +/- 0.49 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.16 +/- 0.69 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 219.5: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.02 99.314% * 98.4528% (0.97 10.00 5.45 219.49) = 100.000% kept T QD1 LEU 63 - QG2 VAL 18 6.25 +/- 0.75 0.203% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 8.93 +/- 0.44 0.018% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG1 VAL 41 6.32 +/- 0.26 0.139% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.10 +/- 0.63 0.078% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 6.13 +/- 0.56 0.192% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.41 +/- 0.76 0.004% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.79 +/- 0.43 0.020% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.33 +/- 0.55 0.003% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 11.83 +/- 0.45 0.003% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 9.46 +/- 0.85 0.014% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 16.99 +/- 3.16 0.001% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 11.84 +/- 1.09 0.004% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 17.19 +/- 2.64 0.000% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 14.48 +/- 1.42 0.001% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 13.14 +/- 2.64 0.002% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 14.22 +/- 2.88 0.002% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 17.81 +/- 0.99 0.000% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.12 +/- 0.44 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 14.03 +/- 0.65 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 16.29 +/- 0.85 0.000% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.6: * O T HB2 ASP- 105 - HA ASP- 105 2.77 +/- 0.06 99.890% * 99.5527% (0.95 10.00 3.00 39.56) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.21 +/- 0.30 0.075% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.13 +/- 0.33 0.006% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.41 +/- 0.52 0.021% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 14.22 +/- 0.58 0.006% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 18.48 +/- 1.18 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.66 +/- 0.35 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 22.89 +/- 0.71 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.48 +/- 0.47 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.6: * O T HA ASP- 105 - HB2 ASP- 105 2.77 +/- 0.06 99.999% * 99.7814% (0.95 10.00 3.00 39.56) = 100.000% kept HA LEU 80 - HB2 ASP- 105 23.14 +/- 2.19 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 23.89 +/- 1.18 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 22.33 +/- 1.36 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 22.84 +/- 0.37 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.3, residual support = 133.9: * O T QB LYS+ 106 - HA LYS+ 106 2.15 +/- 0.00 99.217% * 99.1664% (1.00 10.00 6.30 133.92) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.88 +/- 0.14 0.727% * 0.0860% (0.87 1.00 0.02 19.35) = 0.001% HB ILE 103 - HA LYS+ 106 7.73 +/- 0.30 0.047% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.30 +/- 0.73 0.005% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 13.07 +/- 0.49 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.29 +/- 0.51 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 15.85 +/- 0.51 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 17.91 +/- 1.26 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.05 +/- 0.53 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 20.22 +/- 1.51 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 19.42 +/- 1.03 0.000% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 20.28 +/- 0.58 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.49 +/- 0.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 133.9: * O T HG2 LYS+ 106 - HA LYS+ 106 3.91 +/- 0.19 99.126% * 98.2431% (1.00 10.00 5.05 133.92) = 100.000% kept HB3 LYS+ 111 - HA LYS+ 106 8.91 +/- 0.57 0.815% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.53 +/- 1.17 0.010% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HA LYS+ 106 19.71 +/- 1.37 0.007% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 14.56 +/- 1.06 0.043% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.13 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 133.9: * T QD LYS+ 106 - HA LYS+ 106 4.07 +/- 0.24 96.756% * 98.5750% (1.00 10.00 4.80 133.92) = 99.996% kept T QD LYS+ 99 - HA LYS+ 106 11.20 +/- 0.34 0.237% * 0.9836% (1.00 10.00 0.02 0.02) = 0.002% QG1 ILE 56 - HA LYS+ 106 8.05 +/- 0.57 1.922% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HA LYS+ 106 10.61 +/- 0.50 0.336% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.22 +/- 0.69 0.149% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 106 12.49 +/- 0.72 0.129% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.95 +/- 0.84 0.102% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.70 +/- 0.82 0.209% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 12.73 +/- 0.34 0.109% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.48 +/- 0.52 0.052% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 4.53, residual support = 106.2: * T QE LYS+ 106 - HA LYS+ 106 4.55 +/- 0.34 30.878% * 88.3133% (1.00 10.00 4.80 133.92) = 77.445% kept HB2 PHE 97 - HA LYS+ 106 3.95 +/- 0.43 68.878% * 11.5305% (0.73 1.00 3.60 11.11) = 22.555% kept HB3 PHE 60 - HA LYS+ 106 10.93 +/- 1.17 0.200% * 0.0835% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 14.32 +/- 0.60 0.033% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.42 +/- 1.05 0.011% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.49 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 = 6.3, residual support = 133.9: * O T HA LYS+ 106 - QB LYS+ 106 2.15 +/- 0.00 100.000% *100.0000% (1.00 10.00 6.30 133.92) = 100.000% kept Distance limit 3.31 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 = 5.32, residual support = 133.9: * O T HG2 LYS+ 106 - QB LYS+ 106 2.31 +/- 0.12 99.942% * 98.2431% (1.00 10.00 5.32 133.92) = 100.000% kept HB3 LYS+ 111 - QB LYS+ 106 8.22 +/- 0.48 0.055% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 106 16.99 +/- 1.38 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 17.02 +/- 0.98 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.89 +/- 0.99 0.002% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 133.9: * O T QD LYS+ 106 - QB LYS+ 106 2.38 +/- 0.24 99.824% * 97.1433% (1.00 10.00 5.06 133.92) = 99.999% kept T QG1 ILE 56 - QB LYS+ 106 8.17 +/- 0.55 0.070% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 10.88 +/- 0.26 0.013% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.07 +/- 0.65 0.013% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.49 +/- 0.65 0.017% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.84 +/- 0.43 0.002% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 11.92 +/- 0.78 0.009% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.23 +/- 0.37 0.019% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 9.96 +/- 0.81 0.026% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.63 +/- 0.28 0.009% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.01 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 5.0, residual support = 132.1: * T QE LYS+ 106 - QB LYS+ 106 2.35 +/- 0.52 97.120% * 66.1275% (1.00 10.00 5.06 133.92) = 98.524% kept T HB2 PHE 97 - QB LYS+ 106 4.79 +/- 0.37 2.851% * 33.7556% (0.73 10.00 1.41 11.11) = 1.476% kept HB3 PHE 60 - QB LYS+ 106 11.28 +/- 1.06 0.019% * 0.0626% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 12.70 +/- 0.58 0.008% * 0.0454% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 15.46 +/- 0.83 0.002% * 0.0089% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1324 (5.63, 1.56, 25.37 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 133.9: * O T HA LYS+ 106 - HG2 LYS+ 106 3.91 +/- 0.19 99.983% * 99.1803% (1.00 10.00 5.05 133.92) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.53 +/- 1.17 0.010% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 19.71 +/- 1.37 0.007% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.714, support = 5.43, residual support = 136.5: * O T QB LYS+ 106 - HG2 LYS+ 106 2.31 +/- 0.12 25.265% * 54.3218% (1.00 10.00 5.32 133.92) = 48.474% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 29.721% * 31.1646% (0.57 10.00 5.69 156.66) = 32.714% kept O T QB LYS+ 81 - QG LYS+ 81 2.09 +/- 0.03 44.660% * 11.9258% (0.22 10.00 5.29 108.28) = 18.811% kept HB ILE 103 - HG2 LYS+ 106 6.14 +/- 0.93 0.104% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.47 +/- 0.36 0.055% * 0.0471% (0.87 1.00 0.02 19.35) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.66 +/- 0.72 0.164% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.17 +/- 1.88 0.008% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 9.15 +/- 1.71 0.013% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.02 +/- 0.98 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 19.02 +/- 0.77 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 21.00 +/- 1.79 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.06 +/- 0.97 0.001% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 16.99 +/- 1.38 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 10.45 +/- 1.85 0.006% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.35 +/- 1.66 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 23.14 +/- 1.85 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 13.98 +/- 0.51 0.001% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 20.48 +/- 1.51 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.65 +/- 1.31 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 16.69 +/- 2.33 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.91 +/- 1.04 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.22 +/- 1.31 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 19.02 +/- 1.40 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 21.24 +/- 0.78 0.000% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.96 +/- 1.34 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.94 +/- 0.60 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 22.55 +/- 1.08 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 17.90 +/- 1.64 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 23.56 +/- 1.06 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.93 +/- 0.84 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 22.83 +/- 1.94 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 27.04 +/- 1.43 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 23.82 +/- 1.23 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 29.76 +/- 1.41 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 24.53 +/- 1.45 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.33 +/- 1.24 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.15 +/- 1.68 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 28.44 +/- 2.17 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 29.33 +/- 0.65 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 4.12, residual support = 133.9: * O T QD LYS+ 106 - HG2 LYS+ 106 2.41 +/- 0.10 99.879% * 96.6493% (1.00 10.00 4.12 133.92) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 12.37 +/- 0.50 0.006% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 13.20 +/- 1.92 0.006% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 10.04 +/- 0.90 0.022% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 10.70 +/- 0.73 0.015% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.42 +/- 1.24 0.024% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 12.74 +/- 1.15 0.005% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.41 +/- 0.80 0.004% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.90 +/- 1.56 0.001% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.69 +/- 0.50 0.008% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 11.52 +/- 1.55 0.013% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 15.50 +/- 1.10 0.002% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 18.41 +/- 1.53 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 14.83 +/- 0.48 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 14.45 +/- 1.50 0.003% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 14.74 +/- 0.94 0.002% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.93 +/- 0.65 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.97 +/- 1.56 0.004% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 25.03 +/- 1.16 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.68 +/- 1.59 0.001% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 15.51 +/- 1.12 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 19.35 +/- 1.01 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 24.88 +/- 1.23 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 23.01 +/- 1.86 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 21.98 +/- 1.58 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.79 +/- 0.85 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 29.67 +/- 1.20 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 24.47 +/- 1.87 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 26.38 +/- 1.13 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 29.77 +/- 1.46 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 133.9: * O T QE LYS+ 106 - HG2 LYS+ 106 2.48 +/- 0.26 99.348% * 98.7341% (1.00 10.00 4.12 133.92) = 100.000% kept HB2 PHE 97 - HG2 LYS+ 106 6.31 +/- 0.29 0.472% * 0.0717% (0.73 1.00 0.02 11.11) = 0.000% HB2 ASN 35 - HG2 LYS+ 33 7.77 +/- 0.61 0.138% * 0.0081% (0.08 1.00 0.02 0.58) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 10.31 +/- 0.79 0.025% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.38 +/- 0.99 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.61 +/- 1.16 0.003% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 17.73 +/- 1.64 0.001% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.22 +/- 1.11 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 13.80 +/- 2.18 0.005% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.32 +/- 1.33 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 17.76 +/- 1.51 0.001% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 17.99 +/- 1.08 0.001% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.25 +/- 1.34 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 21.97 +/- 1.23 0.000% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 24.12 +/- 2.27 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 133.9: * T HA LYS+ 106 - QD LYS+ 106 4.07 +/- 0.24 99.755% * 99.1942% (0.99 10.00 4.80 133.92) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 11.20 +/- 0.34 0.245% * 0.8058% (0.81 10.00 0.02 0.02) = 0.002% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 5.06, residual support = 133.9: * O T QB LYS+ 106 - QD LYS+ 106 2.38 +/- 0.24 98.514% * 96.5416% (0.99 10.00 5.06 133.92) = 99.999% kept HB ILE 103 - QD LYS+ 106 5.71 +/- 0.86 0.673% * 0.0773% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.41 +/- 0.60 0.477% * 0.0837% (0.86 1.00 0.02 19.35) = 0.000% T QB LYS+ 106 - QD LYS+ 99 10.88 +/- 0.26 0.013% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 99 7.70 +/- 1.33 0.181% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.18 +/- 0.62 0.081% * 0.0680% (0.70 1.00 0.02 0.11) = 0.000% T HB ILE 56 - QD LYS+ 106 12.71 +/- 1.03 0.005% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.70 +/- 0.26 0.026% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.64 +/- 1.28 0.010% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 12.35 +/- 1.24 0.006% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 18.98 +/- 0.78 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 12.33 +/- 0.78 0.006% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 14.43 +/- 1.07 0.002% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 17.40 +/- 0.98 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 18.64 +/- 1.62 0.001% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 18.77 +/- 0.92 0.001% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.60 +/- 1.09 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.39 +/- 0.86 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.77 +/- 0.81 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 20.74 +/- 0.96 0.000% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 18.14 +/- 0.80 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 25.50 +/- 1.33 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 24.74 +/- 0.80 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 19.66 +/- 0.64 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.19 +/- 0.49 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 28.41 +/- 0.66 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.01 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 133.9: * O T HG2 LYS+ 106 - QD LYS+ 106 2.41 +/- 0.10 99.927% * 96.1045% (0.99 10.00 4.12 133.92) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 12.37 +/- 0.50 0.006% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 13.20 +/- 1.92 0.006% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 8.80 +/- 1.25 0.058% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 18.41 +/- 1.53 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.90 +/- 1.56 0.001% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 25.03 +/- 1.16 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 16.24 +/- 1.02 0.001% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.49 +/- 0.76 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.03 +/- 0.65 0.001% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 133.9: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.03 99.809% * 98.7514% (0.99 10.00 3.00 133.92) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 6.36 +/- 0.36 0.135% * 0.0717% (0.72 1.00 0.02 11.11) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.70 +/- 0.54 0.044% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 12.54 +/- 0.68 0.002% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.46 +/- 1.08 0.002% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 14.78 +/- 0.90 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.27 +/- 1.28 0.001% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 11.49 +/- 1.41 0.005% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 16.31 +/- 1.05 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 16.63 +/- 1.19 0.000% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.8, residual support = 133.9: * T HA LYS+ 106 - QE LYS+ 106 4.55 +/- 0.34 100.000% *100.0000% (1.00 10.00 4.80 133.92) = 100.000% kept Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.995, support = 5.03, residual support = 133.3: * T QB LYS+ 106 - QE LYS+ 106 2.35 +/- 0.52 96.599% * 53.3343% (1.00 10.00 5.06 133.92) = 99.520% kept T HB3 ASP- 105 - QE LYS+ 106 7.36 +/- 0.59 0.535% * 46.2637% (0.87 10.00 3.43 19.35) = 0.478% HB ILE 103 - QE LYS+ 106 6.59 +/- 1.05 2.841% * 0.0427% (0.80 1.00 0.02 0.02) = 0.002% HB ILE 56 - QE LYS+ 106 12.38 +/- 0.84 0.009% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 11.37 +/- 1.05 0.010% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.84 +/- 0.80 0.001% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 17.93 +/- 1.59 0.001% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 106 17.79 +/- 1.60 0.001% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.47 +/- 1.05 0.001% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.65 +/- 0.86 0.001% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 19.35 +/- 1.02 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 21.54 +/- 1.02 0.000% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 18.22 +/- 0.86 0.001% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 133.9: * O T HG2 LYS+ 106 - QE LYS+ 106 2.48 +/- 0.26 99.877% * 98.2431% (1.00 10.00 4.12 133.92) = 100.000% kept HB3 LYS+ 111 - QE LYS+ 106 8.36 +/- 1.10 0.120% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QE LYS+ 106 17.73 +/- 1.64 0.001% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.38 +/- 0.99 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 16.10 +/- 1.20 0.002% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 133.9: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.03 99.949% * 98.5861% (0.99 10.00 3.00 133.92) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 12.54 +/- 0.68 0.002% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 9.55 +/- 0.74 0.012% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 10.74 +/- 1.20 0.007% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 10.87 +/- 1.32 0.006% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.27 +/- 1.52 0.015% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 12.07 +/- 0.78 0.003% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 14.26 +/- 0.95 0.001% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 12.62 +/- 0.97 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 16.36 +/- 0.75 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HB VAL 107 - HA VAL 107 3.01 +/- 0.01 99.765% * 99.6302% (0.73 10.00 3.31 55.02) = 100.000% kept QE LYS+ 112 - HA VAL 107 9.68 +/- 0.44 0.093% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.41 +/- 0.20 0.107% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.70 +/- 0.40 0.030% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 18.39 +/- 0.84 0.002% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 21.92 +/- 0.96 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.06 +/- 0.67 0.002% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HA VAL 107 - HB VAL 107 3.01 +/- 0.01 98.610% * 99.7511% (0.73 10.00 3.31 55.02) = 100.000% kept HA ALA 110 - HB VAL 107 6.18 +/- 0.24 1.362% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 14.94 +/- 0.25 0.007% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 12.83 +/- 0.46 0.017% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.24 +/- 0.47 0.003% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 18.89 +/- 0.55 0.002% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HB VAL 108 - HA VAL 108 2.67 +/- 0.37 99.275% * 99.4465% (1.00 10.00 3.30 60.33) = 99.999% kept HB2 PRO 93 - HA VAL 108 6.52 +/- 0.40 0.707% * 0.0796% (0.80 1.00 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 12.88 +/- 0.57 0.010% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.24 +/- 0.52 0.006% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 18.94 +/- 0.63 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 20.34 +/- 0.78 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.04 +/- 0.23 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 22.98 +/- 0.40 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 35.00 +/- 2.46 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.3: * O T QG1 VAL 108 - HA VAL 108 2.59 +/- 0.04 99.975% * 99.8607% (1.00 10.00 3.97 60.33) = 100.000% kept HB3 LEU 63 - HA VAL 108 13.02 +/- 0.43 0.006% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 12.40 +/- 0.35 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.83 +/- 0.81 0.007% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 15.15 +/- 0.75 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T QG2 VAL 108 - HA VAL 108 2.61 +/- 0.49 99.924% * 99.7938% (1.00 10.00 3.30 60.33) = 100.000% kept QD1 ILE 119 - HA VAL 108 10.41 +/- 0.38 0.042% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.30 +/- 0.86 0.025% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.44 +/- 0.09 0.008% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.13 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - HB VAL 108 2.67 +/- 0.37 98.242% * 99.8175% (1.00 10.00 3.30 60.33) = 99.999% kept HA1 GLY 109 - HB VAL 108 5.58 +/- 0.26 1.745% * 0.0308% (0.31 1.00 0.02 7.73) = 0.001% HA ALA 47 - HB VAL 108 13.51 +/- 0.85 0.007% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 14.28 +/- 0.62 0.005% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 18.89 +/- 0.67 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.01 99.995% * 99.8607% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 LEU 40 - HB VAL 108 12.72 +/- 0.45 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 14.42 +/- 0.49 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 14.19 +/- 1.03 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 15.97 +/- 0.62 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T QG2 VAL 108 - HB VAL 108 2.13 +/- 0.01 99.993% * 99.1471% (1.00 10.00 3.00 60.33) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.95 +/- 0.41 0.003% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 13.04 +/- 0.09 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.33 +/- 0.81 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 3.96, residual support = 59.7: * O T HA VAL 108 - QG1 VAL 108 2.59 +/- 0.04 81.199% * 95.2157% (1.00 10.00 3.97 60.33) = 98.887% kept HA1 GLY 109 - QG1 VAL 108 3.32 +/- 0.09 18.763% * 4.6396% (0.31 1.00 3.16 7.73) = 1.113% kept HA ALA 47 - QG1 VAL 108 10.32 +/- 0.66 0.022% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 11.11 +/- 0.57 0.014% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 14.75 +/- 0.57 0.002% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.01 99.898% * 99.4465% (1.00 10.00 3.44 60.33) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 6.80 +/- 0.32 0.098% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.18 +/- 0.48 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.43 +/- 0.52 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.03 +/- 0.61 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 18.14 +/- 0.66 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 19.44 +/- 0.24 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.57 +/- 0.32 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 31.05 +/- 2.27 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG2 VAL 108 - QG1 VAL 108 2.06 +/- 0.06 99.989% * 99.7938% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.84 +/- 0.31 0.005% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.71 +/- 0.09 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.23 +/- 0.68 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - QG2 VAL 108 2.61 +/- 0.49 97.870% * 99.8175% (1.00 10.00 3.30 60.33) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.36 +/- 0.07 2.102% * 0.0308% (0.31 1.00 0.02 7.73) = 0.001% HA ALA 47 - QG2 VAL 108 11.44 +/- 1.21 0.015% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 12.18 +/- 1.10 0.011% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 16.06 +/- 1.01 0.002% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.05 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T HB VAL 108 - QG2 VAL 108 2.13 +/- 0.01 99.931% * 98.6316% (1.00 10.00 3.00 60.33) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 7.64 +/- 0.95 0.062% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 11.87 +/- 0.46 0.003% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.29 +/- 0.70 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 15.58 +/- 1.27 0.001% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.16 +/- 0.36 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 16.87 +/- 1.23 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 19.85 +/- 0.70 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 29.51 +/- 2.24 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - QG2 VAL 108 2.06 +/- 0.06 99.984% * 99.8607% (1.00 10.00 3.44 60.33) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 10.19 +/- 0.48 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 11.73 +/- 0.63 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.60 +/- 1.14 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 13.11 +/- 0.86 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.66 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 = 9.32: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.998% * 98.9563% (1.00 10.00 2.00 9.32) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 15.38 +/- 1.00 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 13.25 +/- 1.55 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.27 +/- 0.43 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.44 +/- 0.35 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 9.32: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.622% * 97.8789% (1.00 10.00 2.00 9.32) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.44 +/- 0.02 0.375% * 0.0302% (0.31 1.00 0.02 7.73) = 0.000% T HA CYS 50 - HA2 GLY 109 12.30 +/- 1.22 0.001% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 16.58 +/- 1.30 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 12.64 +/- 1.45 0.001% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 21.60 +/- 0.73 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.64 +/- 0.32 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.12 +/- 0.01 99.987% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.38 +/- 0.43 0.008% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 13.89 +/- 0.86 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 15.21 +/- 0.96 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 17.58 +/- 2.47 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 15.13 +/- 0.63 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.16 +/- 1.85 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 17.75 +/- 0.71 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 16.43 +/- 0.97 0.001% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 19.83 +/- 0.97 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 15.85 +/- 0.48 0.001% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 22.75 +/- 1.36 0.000% * 0.0462% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.12 +/- 0.01 99.465% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 5.75 +/- 0.78 0.386% * 0.1304% (0.87 1.00 0.02 0.36) = 0.001% T HA ALA 110 - QB ALA 61 10.38 +/- 0.43 0.008% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 7.79 +/- 0.39 0.043% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.46 +/- 0.14 0.053% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.23 +/- 0.29 0.030% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 11.24 +/- 0.82 0.005% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.49 +/- 0.45 0.004% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.16 +/- 0.37 0.002% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 12.88 +/- 0.52 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 18.23 +/- 0.94 0.000% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 14.98 +/- 1.05 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.7: * O T HB2 LYS+ 111 - HA LYS+ 111 2.63 +/- 0.07 97.335% * 98.9314% (1.00 10.00 7.98 315.70) = 99.998% kept QB GLU- 114 - HA LYS+ 111 5.14 +/- 0.71 2.648% * 0.0560% (0.57 1.00 0.02 2.37) = 0.002% HB ILE 119 - HA LYS+ 111 11.31 +/- 0.49 0.016% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.46 +/- 0.78 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 24.26 +/- 0.84 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 25.19 +/- 0.77 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 22.60 +/- 0.48 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 25.26 +/- 0.55 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 28.23 +/- 1.36 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 25.03 +/- 0.84 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.09 +/- 0.51 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.17 +/- 0.47 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.7: * O T HG2 LYS+ 111 - HA LYS+ 111 3.57 +/- 0.08 98.705% * 99.2615% (1.00 10.00 7.31 315.70) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 7.71 +/- 0.66 1.105% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 14.05 +/- 1.15 0.030% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.40 +/- 0.70 0.024% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 11.39 +/- 0.47 0.097% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 16.54 +/- 0.84 0.010% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 16.48 +/- 0.99 0.011% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 17.36 +/- 0.58 0.008% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 20.34 +/- 1.92 0.003% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.19 +/- 1.35 0.005% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 23.53 +/- 0.54 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 25.73 +/- 0.71 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 30.38 +/- 1.37 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.11 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.7: * O T HG3 LYS+ 111 - HA LYS+ 111 2.32 +/- 0.14 99.124% * 99.3524% (1.00 10.00 7.31 315.70) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 6.80 +/- 1.14 0.875% * 0.0373% (0.38 1.00 0.02 26.23) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 17.33 +/- 0.63 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 17.88 +/- 1.57 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.28 +/- 0.49 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.27 +/- 0.60 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.42 +/- 0.54 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.10 +/- 0.60 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * T HD2 LYS+ 111 - HA LYS+ 111 3.07 +/- 0.43 99.281% * 98.3525% (1.00 10.00 6.21 315.70) = 99.999% kept HG3 PRO 93 - HA LYS+ 111 7.96 +/- 0.70 0.541% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 10.46 +/- 1.13 0.093% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 11.41 +/- 1.19 0.071% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.36 +/- 1.04 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.00 +/- 0.87 0.002% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.37 +/- 0.73 0.004% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.13 +/- 0.76 0.002% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.05 +/- 0.57 0.002% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 26.80 +/- 2.05 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 19.86 +/- 2.14 0.003% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * T HD3 LYS+ 111 - HA LYS+ 111 4.09 +/- 0.14 99.539% * 98.5544% (1.00 10.00 6.21 315.70) = 100.000% kept QB ALA 57 - HA LYS+ 111 10.71 +/- 0.46 0.333% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.00 +/- 0.87 0.011% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.66 +/- 0.27 0.073% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 16.89 +/- 1.09 0.023% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.42 +/- 1.04 0.001% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.78 +/- 0.71 0.011% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 19.86 +/- 2.14 0.009% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.15 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.7: * T QE LYS+ 111 - HA LYS+ 111 2.67 +/- 0.40 99.987% * 99.8490% (1.00 10.00 5.62 315.70) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 12.46 +/- 0.31 0.013% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 21.86 +/- 0.96 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.7: * O T HA LYS+ 111 - HB2 LYS+ 111 2.63 +/- 0.07 99.983% * 99.7221% (1.00 10.00 7.98 315.70) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.32 +/- 0.78 0.017% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.46 +/- 0.78 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.41 +/- 1.16 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.7: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.74 +/- 0.04 99.516% * 98.9173% (1.00 10.00 7.31 315.70) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.27 +/- 0.43 0.316% * 0.0197% (0.20 1.00 0.02 45.38) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 8.98 +/- 0.74 0.093% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.38 +/- 0.83 0.005% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 14.60 +/- 1.24 0.005% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 15.36 +/- 1.08 0.004% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 12.35 +/- 0.51 0.013% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 13.77 +/- 1.92 0.012% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 13.11 +/- 1.10 0.010% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.87 +/- 1.23 0.007% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 17.94 +/- 1.37 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 17.40 +/- 1.15 0.002% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 21.05 +/- 2.34 0.001% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 18.31 +/- 0.72 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 16.69 +/- 2.61 0.003% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.08 +/- 1.14 0.003% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 16.71 +/- 0.72 0.002% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.06 +/- 0.76 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 26.42 +/- 0.83 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.16 +/- 0.86 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.89 +/- 0.85 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 19.01 +/- 1.41 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.33 +/- 1.22 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 22.56 +/- 1.57 0.000% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 20.07 +/- 0.93 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 24.79 +/- 1.41 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.7: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.02 93.661% * 98.4912% (1.00 10.00 7.29 315.70) = 99.999% kept HD2 LYS+ 112 - HB2 LYS+ 111 7.90 +/- 1.07 0.458% * 0.0370% (0.38 1.00 0.02 26.23) = 0.000% HG13 ILE 19 - HG3 GLN 30 5.60 +/- 1.17 3.950% * 0.0039% (0.04 1.00 0.02 14.92) = 0.000% HG LEU 71 - HG3 GLN 30 6.36 +/- 1.03 1.374% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 GLN 30 7.64 +/- 0.92 0.526% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 12.37 +/- 1.20 0.022% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.31 +/- 0.60 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 18.74 +/- 1.91 0.002% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 23.97 +/- 0.72 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 24.29 +/- 0.67 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 26.58 +/- 0.82 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 21.77 +/- 0.88 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 22.76 +/- 0.68 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 17.10 +/- 1.12 0.003% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 25.37 +/- 1.55 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.09 +/- 1.15 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 315.7: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.42 +/- 0.59 99.204% * 97.6852% (1.00 10.00 6.62 315.70) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.85 +/- 1.17 0.565% * 0.0176% (0.18 1.00 0.02 5.86) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 9.80 +/- 0.79 0.080% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 9.84 +/- 1.34 0.095% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 11.47 +/- 1.05 0.025% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 14.02 +/- 2.36 0.011% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 19.66 +/- 1.11 0.001% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.34 +/- 0.83 0.002% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 18.57 +/- 1.16 0.001% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.58 +/- 0.93 0.001% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 18.71 +/- 0.72 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 20.29 +/- 0.92 0.001% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 15.84 +/- 1.07 0.005% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 22.09 +/- 1.04 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.68 +/- 1.62 0.002% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 25.75 +/- 1.79 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 20.44 +/- 2.63 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.43 +/- 0.84 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.67 +/- 0.88 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.06 +/- 1.35 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 19.94 +/- 2.40 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 24.38 +/- 1.07 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.08 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.7: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.03 +/- 0.20 93.506% * 98.0752% (1.00 10.00 6.62 315.70) = 99.988% kept T QD LYS+ 33 - HG3 GLN 30 5.48 +/- 0.83 6.394% * 0.1768% (0.18 10.00 0.02 0.02) = 0.012% QB ALA 57 - HB2 LYS+ 111 12.13 +/- 0.29 0.023% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 12.07 +/- 0.61 0.025% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 11.92 +/- 1.33 0.033% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.58 +/- 0.93 0.001% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.86 +/- 0.78 0.002% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.71 +/- 1.07 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.13 +/- 1.09 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.68 +/- 1.62 0.004% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.80 +/- 1.18 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 28.52 +/- 0.82 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 20.44 +/- 2.63 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 24.77 +/- 1.32 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 19.94 +/- 2.40 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.00 +/- 0.49 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 1 structures by 0.14 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 315.7: * T QE LYS+ 111 - HB2 LYS+ 111 3.22 +/- 0.75 96.039% * 99.6189% (1.00 10.00 6.06 315.70) = 100.000% kept HB2 CYS 21 - HG3 GLN 30 6.97 +/- 1.30 3.916% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HB2 LYS+ 111 13.13 +/- 0.48 0.032% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.89 +/- 0.89 0.011% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.55 +/- 0.72 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 22.28 +/- 1.05 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.53, 1.33, 24.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.7: * O T HA LYS+ 111 - HG2 LYS+ 111 3.57 +/- 0.08 99.889% * 99.9354% (1.00 10.00 7.31 315.70) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.23 +/- 0.76 0.111% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.17 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.7: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.74 +/- 0.04 89.126% * 98.9314% (1.00 10.00 7.31 315.70) = 99.993% kept QB GLU- 114 - HG2 LYS+ 111 4.35 +/- 0.86 10.864% * 0.0560% (0.57 1.00 0.02 2.37) = 0.007% HB ILE 119 - HG2 LYS+ 111 12.85 +/- 0.80 0.009% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 26.42 +/- 0.83 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 25.67 +/- 0.76 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 25.92 +/- 0.90 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.07 +/- 0.52 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.54 +/- 0.60 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 27.44 +/- 1.55 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 26.27 +/- 0.87 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 24.92 +/- 0.75 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.09 +/- 0.84 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.7: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.995% * 98.1828% (1.00 10.00 6.98 315.70) = 100.000% kept HD2 LYS+ 112 - HG2 LYS+ 111 9.92 +/- 1.18 0.005% * 0.0368% (0.38 1.00 0.02 26.23) = 0.000% T HG12 ILE 89 - HG2 LYS+ 111 16.65 +/- 1.86 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.22 +/- 0.66 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 22.54 +/- 0.89 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 23.22 +/- 0.76 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 24.33 +/- 0.81 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 24.71 +/- 0.59 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.86 +/- 0.12 99.671% * 97.1375% (1.00 10.00 6.21 315.70) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 9.30 +/- 1.44 0.130% * 0.7054% (0.73 10.00 0.02 0.02) = 0.001% HG3 PRO 93 - HG2 LYS+ 111 9.27 +/- 0.85 0.106% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 111 9.81 +/- 1.04 0.086% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 19.58 +/- 1.20 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 19.52 +/- 0.87 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.44 +/- 0.90 0.002% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.95 +/- 0.86 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 20.10 +/- 0.93 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 26.20 +/- 1.75 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 18.70 +/- 2.60 0.002% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.07 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.30 +/- 0.06 99.993% * 97.8296% (1.00 10.00 6.21 315.70) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.91 +/- 1.11 0.000% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.81 +/- 0.39 0.003% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.67 +/- 0.73 0.003% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.95 +/- 0.86 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 26.34 +/- 0.99 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.99 +/- 0.83 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 18.70 +/- 2.60 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.7: * O T QE LYS+ 111 - HG2 LYS+ 111 3.01 +/- 0.20 99.976% * 99.8490% (1.00 10.00 5.62 315.70) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 12.37 +/- 0.51 0.023% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 21.95 +/- 1.13 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.7: * O T HA LYS+ 111 - HG3 LYS+ 111 2.32 +/- 0.14 99.975% * 99.8218% (1.00 10.00 7.31 315.70) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.69 +/- 0.83 0.022% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 17.33 +/- 0.63 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 13.71 +/- 0.44 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.7: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.02 94.358% * 98.2440% (1.00 10.00 7.29 315.70) = 99.997% kept QB GLU- 114 - HG3 LYS+ 111 5.21 +/- 0.82 5.312% * 0.0556% (0.57 1.00 0.02 2.37) = 0.003% T HB ILE 19 - HG2 LYS+ 74 8.36 +/- 0.35 0.205% * 0.0511% (0.05 10.00 0.02 6.23) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 12.37 +/- 1.20 0.023% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 11.22 +/- 0.76 0.038% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 12.82 +/- 0.87 0.017% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.01 +/- 0.44 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.31 +/- 0.60 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 26.58 +/- 0.82 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 14.91 +/- 0.67 0.006% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 15.17 +/- 0.63 0.006% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 12.35 +/- 0.79 0.021% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 25.27 +/- 0.79 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.94 +/- 0.83 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 16.29 +/- 0.54 0.004% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.00 +/- 1.19 0.002% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.47 +/- 0.60 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 27.65 +/- 1.52 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 26.27 +/- 0.85 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.19 +/- 0.69 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 19.23 +/- 0.59 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 17.65 +/- 0.77 0.002% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.09 +/- 0.70 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 23.13 +/- 1.05 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.7: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.392% * 98.9181% (1.00 10.00 6.98 315.70) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 4.81 +/- 1.01 0.542% * 0.0077% (0.08 1.00 0.02 4.98) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 7.92 +/- 0.80 0.014% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.49 +/- 0.30 0.040% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 11.04 +/- 0.63 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 14.52 +/- 1.12 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 11.14 +/- 1.45 0.002% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.56 +/- 0.67 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 11.45 +/- 0.78 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 9.97 +/- 0.96 0.004% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.22 +/- 0.66 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 15.63 +/- 1.12 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 16.23 +/- 0.86 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 17.46 +/- 0.99 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 19.56 +/- 2.05 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 21.02 +/- 0.66 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.87 +/- 1.49 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 12.49 +/- 0.42 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 22.66 +/- 2.53 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 15.37 +/- 1.08 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 23.70 +/- 0.82 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 25.36 +/- 0.85 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 16.06 +/- 1.40 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 17.72 +/- 0.53 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 30.49 +/- 1.27 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.11 +/- 1.24 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.7: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.74 +/- 0.21 99.142% * 96.7411% (1.00 10.00 5.40 315.70) = 99.999% kept T QD LYS+ 106 - HG3 LYS+ 111 10.54 +/- 1.32 0.043% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 8.17 +/- 0.89 0.196% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 111 9.44 +/- 1.28 0.109% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.88 +/- 0.19 0.440% * 0.0093% (0.10 1.00 0.02 41.97) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.30 +/- 0.80 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 20.78 +/- 1.14 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 11.11 +/- 0.97 0.031% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 15.94 +/- 0.64 0.003% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.10 +/- 0.83 0.010% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.74 +/- 0.53 0.011% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.41 +/- 0.86 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.68 +/- 0.98 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.90 +/- 0.71 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 18.78 +/- 0.80 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.17 +/- 0.83 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.07 +/- 3.33 0.001% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 26.90 +/- 1.89 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 21.69 +/- 0.77 0.000% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 18.73 +/- 2.31 0.001% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 14.24 +/- 1.11 0.006% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 21.66 +/- 1.07 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.9, support = 5.3, residual support = 300.6: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.91 +/- 0.12 41.829% * 89.7666% (1.00 10.00 5.40 315.70) = 88.987% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.75 +/- 0.19 57.991% * 8.0133% (0.09 10.00 4.54 178.31) = 11.013% kept QB ALA 57 - HG2 LYS+ 74 7.66 +/- 0.77 0.153% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.86 +/- 0.46 0.009% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.47 +/- 1.08 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.31 +/- 1.02 0.002% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 13.10 +/- 0.83 0.005% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.41 +/- 0.86 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.36 +/- 0.70 0.003% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.62 +/- 0.97 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.26 +/- 0.62 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.17 +/- 0.92 0.000% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 18.73 +/- 2.31 0.001% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 14.24 +/- 1.11 0.003% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 22.36 +/- 1.28 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.12 +/- 0.58 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.7: * O T QE LYS+ 111 - HG3 LYS+ 111 2.19 +/- 0.37 99.540% * 99.7265% (1.00 10.00 5.44 315.70) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.56 +/- 0.83 0.299% * 0.0060% (0.06 1.00 0.02 10.34) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.10 +/- 0.47 0.153% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.17 +/- 0.52 0.007% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.48 +/- 0.55 0.001% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 21.87 +/- 1.10 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * T HA LYS+ 111 - HD2 LYS+ 111 3.07 +/- 0.43 99.940% * 99.4172% (1.00 10.00 6.21 315.70) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.49 +/- 0.88 0.051% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.00 +/- 0.87 0.002% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.36 +/- 1.04 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.71 +/- 0.91 0.004% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 26.80 +/- 2.05 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.27 +/- 1.04 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 29.50 +/- 2.92 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.26 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 = 315.7: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.42 +/- 0.59 88.851% * 97.9440% (1.00 10.00 6.62 315.70) = 99.998% kept QB GLU- 114 - HD2 LYS+ 111 4.84 +/- 1.01 2.062% * 0.0555% (0.57 1.00 0.02 2.37) = 0.001% HB3 GLU- 100 - QD LYS+ 38 5.68 +/- 2.67 7.460% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 11.34 +/- 3.52 0.534% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.75 +/- 1.61 0.224% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.68 +/- 1.53 0.350% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 7.50 +/- 1.16 0.165% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.55 +/- 1.82 0.150% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 10.29 +/- 1.11 0.027% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 14.02 +/- 2.36 0.010% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 14.68 +/- 3.81 0.035% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 19.66 +/- 1.11 0.001% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.54 +/- 1.04 0.006% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 15.05 +/- 3.57 0.030% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 18.57 +/- 1.16 0.001% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.68 +/- 1.62 0.001% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.58 +/- 0.93 0.001% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 14.81 +/- 1.17 0.004% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 12.42 +/- 2.23 0.035% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 14.54 +/- 3.50 0.019% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 17.94 +/- 4.24 0.008% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.53 +/- 1.12 0.007% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.43 +/- 0.84 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.56 +/- 0.89 0.009% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 18.69 +/- 1.30 0.001% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.91 +/- 0.82 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 16.55 +/- 1.19 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 25.75 +/- 1.79 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 18.97 +/- 0.78 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 26.77 +/- 0.92 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.23 +/- 0.95 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 21.38 +/- 1.61 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 27.01 +/- 1.05 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 24.82 +/- 0.59 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 27.21 +/- 0.79 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 18.58 +/- 0.94 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.23 +/- 1.15 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 20.66 +/- 1.62 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.51 +/- 0.56 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 29.92 +/- 1.50 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.82 +/- 0.97 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.74 +/- 1.41 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 20.51 +/- 1.40 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.12 +/- 0.91 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 27.76 +/- 0.79 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 26.93 +/- 0.73 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.64 +/- 1.04 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 20.85 +/- 2.39 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.11 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.89, support = 6.15, residual support = 303.9: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.86 +/- 0.12 31.142% * 90.8110% (1.00 10.00 6.21 315.70) = 88.301% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.50 +/- 0.12 68.458% * 5.4729% (0.06 10.00 5.75 214.51) = 11.698% kept T HG2 LYS+ 99 - QD LYS+ 102 8.41 +/- 1.03 0.063% * 0.2129% (0.23 10.00 0.02 1.35) = 0.000% T HG2 LYS+ 99 - QD LYS+ 38 7.93 +/- 0.90 0.099% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.24 +/- 0.76 0.016% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 7.79 +/- 1.10 0.112% * 0.0106% (0.12 1.00 0.02 2.05) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 13.12 +/- 2.23 0.005% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.40 +/- 0.53 0.055% * 0.0116% (0.13 1.00 0.02 1.43) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 19.58 +/- 1.20 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 13.60 +/- 1.45 0.003% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 24.18 +/- 0.92 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.49 +/- 1.04 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.02 +/- 0.83 0.006% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.45 +/- 1.30 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 20.61 +/- 3.18 0.001% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.41 +/- 0.91 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.17 +/- 0.58 0.003% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 16.72 +/- 1.32 0.001% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.32 +/- 0.72 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 11.63 +/- 1.50 0.010% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.95 +/- 0.86 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.92 +/- 1.33 0.003% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 14.87 +/- 1.25 0.002% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 18.00 +/- 0.85 0.001% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 17.70 +/- 1.12 0.001% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.05 +/- 2.17 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 17.25 +/- 3.18 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.46 +/- 1.21 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.96 +/- 1.39 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 17.77 +/- 0.53 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 18.56 +/- 0.71 0.000% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.00 +/- 3.05 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 16.18 +/- 1.58 0.001% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.13 +/- 0.80 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 22.30 +/- 3.27 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 26.20 +/- 1.75 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.08 +/- 0.90 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.67 +/- 1.12 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.48 +/- 0.65 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.76 +/- 0.81 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 18.10 +/- 0.84 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.42 +/- 0.94 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 22.62 +/- 1.42 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 21.60 +/- 1.80 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 24.42 +/- 1.52 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 21.43 +/- 0.76 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 24.84 +/- 3.77 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 25.38 +/- 0.67 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 20.54 +/- 1.92 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 24.01 +/- 2.55 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 24.83 +/- 2.17 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 29.06 +/- 1.89 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.7: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.74 +/- 0.21 90.930% * 98.1177% (1.00 10.00 5.40 315.70) = 99.999% kept HG LEU 71 - QD LYS+ 38 9.55 +/- 3.28 5.653% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.49 +/- 1.11 0.166% * 0.0875% (0.09 10.00 0.02 1.35) = 0.000% HD2 LYS+ 112 - HD2 LYS+ 111 8.62 +/- 1.30 0.249% * 0.0368% (0.38 1.00 0.02 26.23) = 0.000% HB3 LEU 71 - QD LYS+ 38 9.46 +/- 2.69 2.675% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 8.22 +/- 1.00 0.203% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.10 +/- 0.83 0.009% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.90 +/- 0.71 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 20.78 +/- 1.14 0.001% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 18.78 +/- 1.95 0.001% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 14.50 +/- 3.91 0.062% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.41 +/- 0.86 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 23.88 +/- 0.85 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 14.20 +/- 0.98 0.006% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.81 +/- 1.27 0.021% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.35 +/- 1.00 0.001% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 14.83 +/- 1.11 0.004% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 14.05 +/- 1.03 0.006% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 21.69 +/- 0.77 0.000% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.85 +/- 1.38 0.005% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.07 +/- 3.33 0.001% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.46 +/- 1.39 0.004% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 26.90 +/- 1.89 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 24.93 +/- 0.70 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.13 +/- 0.75 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 25.04 +/- 2.20 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 19.65 +/- 1.02 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.33 +/- 0.69 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 23.57 +/- 1.43 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 27.19 +/- 0.92 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 30.54 +/- 2.47 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 26.89 +/- 2.79 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.18 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.7: * O T QE LYS+ 111 - HD2 LYS+ 111 2.28 +/- 0.12 99.994% * 99.2899% (1.00 10.00 4.97 315.70) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 14.55 +/- 0.49 0.002% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 19.78 +/- 1.23 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.08 +/- 0.85 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 16.77 +/- 0.84 0.001% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 18.74 +/- 0.94 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.05 +/- 1.14 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 25.37 +/- 1.79 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.02 +/- 1.05 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 18.06 +/- 2.67 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 19.67 +/- 1.05 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 21.68 +/- 2.31 0.000% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * T HA LYS+ 111 - HD3 LYS+ 111 4.09 +/- 0.14 99.818% * 98.7339% (1.00 10.00 6.21 315.70) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.26 +/- 0.86 0.152% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.00 +/- 0.87 0.011% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.42 +/- 1.04 0.001% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.71 +/- 0.91 0.016% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.41 +/- 0.98 0.001% * 0.0572% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 4.28 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 = 315.6: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.03 +/- 0.20 79.278% * 96.6565% (1.00 10.00 6.62 315.70) = 99.963% kept T HG3 GLN 30 - QD LYS+ 33 5.48 +/- 0.83 5.016% * 0.4216% (0.44 10.00 0.02 0.02) = 0.028% QB GLU- 114 - HD3 LYS+ 111 4.94 +/- 0.77 6.266% * 0.0547% (0.57 1.00 0.02 2.37) = 0.004% QB GLU- 15 - QD LYS+ 33 6.99 +/- 1.79 2.300% * 0.0858% (0.89 1.00 0.02 0.02) = 0.003% HB2 GLN 30 - QD LYS+ 33 5.20 +/- 0.81 5.098% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD LYS+ 33 8.09 +/- 1.22 0.322% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 7.50 +/- 1.16 0.566% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.75 +/- 1.61 0.589% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.55 +/- 1.82 0.346% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 11.66 +/- 1.32 0.028% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 10.29 +/- 1.11 0.066% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 13.24 +/- 2.11 0.018% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 13.72 +/- 1.41 0.012% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.44 +/- 1.32 0.021% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 14.28 +/- 2.31 0.012% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.68 +/- 1.62 0.003% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.58 +/- 0.93 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.53 +/- 1.12 0.019% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.49 +/- 0.52 0.010% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.13 +/- 1.09 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.56 +/- 0.89 0.018% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 28.52 +/- 0.82 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.91 +/- 0.82 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.57 +/- 0.99 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.23 +/- 1.15 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.47 +/- 0.89 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 27.45 +/- 0.77 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.11 +/- 0.54 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 21.86 +/- 1.53 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.95 +/- 0.60 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 29.61 +/- 1.57 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.12 +/- 0.91 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 27.57 +/- 0.95 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.64 +/- 1.04 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 27.56 +/- 0.91 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 26.99 +/- 0.72 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1407 (1.33, 1.64, 29.56 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.7: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.30 +/- 0.06 99.796% * 96.9774% (1.00 10.00 6.21 315.70) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.21 +/- 0.78 0.061% * 0.0861% (0.89 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 8.88 +/- 1.15 0.053% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.40 +/- 0.53 0.047% * 0.0201% (0.21 1.00 0.02 1.43) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 10.58 +/- 0.75 0.012% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 13.25 +/- 1.04 0.003% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.07 +/- 1.19 0.004% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.02 +/- 0.83 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 15.84 +/- 1.59 0.001% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.14 +/- 0.95 0.001% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 20.61 +/- 3.18 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.41 +/- 0.91 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 16.82 +/- 1.15 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.22 +/- 0.68 0.001% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 13.13 +/- 0.50 0.003% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.95 +/- 0.86 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.92 +/- 1.33 0.003% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 26.34 +/- 0.99 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 17.26 +/- 1.13 0.001% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 19.56 +/- 2.58 0.000% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 17.48 +/- 0.79 0.001% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 17.35 +/- 1.12 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 19.61 +/- 1.94 0.000% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 21.70 +/- 2.24 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.66 +/- 1.47 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 16.97 +/- 0.59 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 24.16 +/- 0.95 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.13 +/- 0.80 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 20.86 +/- 1.34 0.000% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.67 +/- 1.12 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.48 +/- 0.89 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.48 +/- 0.65 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 26.82 +/- 0.98 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.76 +/- 0.81 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 22.62 +/- 1.42 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 25.91 +/- 1.32 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 21.43 +/- 0.76 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.44 +/- 1.20 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 25.38 +/- 0.67 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.7: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.91 +/- 0.12 92.893% * 97.4498% (1.00 10.00 5.40 315.70) = 99.997% kept HG LEU 71 - QD LYS+ 33 5.51 +/- 1.40 4.646% * 0.0359% (0.37 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - QD LYS+ 33 6.49 +/- 1.31 1.435% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 7.16 +/- 1.50 0.869% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.01 +/- 1.21 0.076% * 0.0366% (0.38 1.00 0.02 26.23) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 15.31 +/- 1.02 0.005% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 13.10 +/- 0.83 0.012% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.26 +/- 0.62 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 13.67 +/- 1.15 0.010% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.41 +/- 0.86 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 18.12 +/- 1.92 0.002% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 26.62 +/- 0.97 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.35 +/- 1.00 0.002% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.81 +/- 1.27 0.027% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 14.05 +/- 1.03 0.009% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.85 +/- 1.38 0.007% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.46 +/- 1.39 0.005% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 27.05 +/- 1.53 0.000% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 23.87 +/- 0.98 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 25.09 +/- 0.76 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 26.26 +/- 0.83 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 26.49 +/- 1.41 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 27.19 +/- 0.92 0.000% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 26.69 +/- 0.64 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.08 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.7: * O T QE LYS+ 111 - HD3 LYS+ 111 2.50 +/- 0.11 99.976% * 98.5534% (1.00 10.00 4.97 315.70) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.08 +/- 1.06 0.017% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 14.53 +/- 0.48 0.003% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.08 +/- 0.85 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.33 +/- 1.07 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.17 +/- 0.72 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 16.77 +/- 0.84 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.05 +/- 1.14 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 24.11 +/- 1.14 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.7: * T HA LYS+ 111 - QE LYS+ 111 2.67 +/- 0.40 99.906% * 99.9354% (1.00 10.00 5.62 315.70) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.23 +/- 1.02 0.094% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.7: * T HB2 LYS+ 111 - QE LYS+ 111 3.22 +/- 0.75 93.863% * 98.9314% (1.00 10.00 6.06 315.70) = 99.996% kept QB GLU- 114 - QE LYS+ 111 5.43 +/- 0.94 6.083% * 0.0560% (0.57 1.00 0.02 2.37) = 0.004% HB ILE 119 - QE LYS+ 111 12.02 +/- 0.73 0.047% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.55 +/- 0.72 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 24.00 +/- 0.76 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.50 +/- 0.61 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.29 +/- 0.42 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.82 +/- 0.79 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 26.55 +/- 1.35 0.001% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 24.56 +/- 1.09 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.30 +/- 0.64 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 25.66 +/- 1.09 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.13 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.7: * O T HG2 LYS+ 111 - QE LYS+ 111 3.01 +/- 0.20 99.718% * 99.2615% (1.00 10.00 5.62 315.70) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 8.73 +/- 0.62 0.201% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 11.22 +/- 0.49 0.041% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.69 +/- 0.90 0.008% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.20 +/- 0.60 0.007% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 15.90 +/- 1.02 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 15.13 +/- 1.00 0.007% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 15.04 +/- 1.05 0.007% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 19.11 +/- 1.62 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.51 +/- 1.52 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 22.54 +/- 1.10 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 24.51 +/- 0.81 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 28.81 +/- 1.34 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.05 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.7: * O T HG3 LYS+ 111 - QE LYS+ 111 2.19 +/- 0.37 99.732% * 99.3524% (1.00 10.00 5.44 315.70) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.80 +/- 0.95 0.265% * 0.0373% (0.38 1.00 0.02 26.23) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.48 +/- 0.55 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 15.84 +/- 1.46 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 22.28 +/- 1.28 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 22.77 +/- 0.80 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 23.75 +/- 0.78 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 23.68 +/- 0.58 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.02 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.7: * O T HD2 LYS+ 111 - QE LYS+ 111 2.28 +/- 0.12 99.919% * 98.3525% (1.00 10.00 4.97 315.70) = 100.000% kept HG3 PRO 93 - QE LYS+ 111 8.62 +/- 0.83 0.043% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 111 9.90 +/- 1.25 0.021% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 10.74 +/- 1.40 0.015% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 19.78 +/- 1.23 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.19 +/- 0.88 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.08 +/- 0.85 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 19.86 +/- 0.74 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.30 +/- 0.87 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 25.37 +/- 1.79 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 18.24 +/- 1.88 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.7: * O T HD3 LYS+ 111 - QE LYS+ 111 2.50 +/- 0.11 99.981% * 98.5544% (1.00 10.00 4.97 315.70) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.42 +/- 0.56 0.012% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.08 +/- 0.85 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.70 +/- 1.08 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.33 +/- 1.07 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 17.23 +/- 0.99 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.50 +/- 0.90 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 18.24 +/- 1.88 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.5: * O T HB2 LYS+ 112 - HA LYS+ 112 2.91 +/- 0.06 99.753% * 98.3538% (1.00 10.00 6.00 233.54) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.35 +/- 0.56 0.197% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.86 +/- 0.50 0.004% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 13.76 +/- 0.39 0.009% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.70 +/- 0.99 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.73 +/- 1.26 0.017% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 13.91 +/- 0.83 0.009% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 18.58 +/- 1.08 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 18.39 +/- 0.90 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 17.29 +/- 0.60 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.57 +/- 1.30 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 23.32 +/- 1.79 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 27.00 +/- 0.81 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 27.75 +/- 1.83 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 233.5: * O T HG2 LYS+ 112 - HA LYS+ 112 2.95 +/- 0.77 99.877% * 99.8441% (1.00 10.00 6.08 233.54) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.32 +/- 0.38 0.073% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 12.26 +/- 0.69 0.050% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 3 structures by 0.14 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 233.5: * O T HG3 LYS+ 112 - HA LYS+ 112 3.22 +/- 0.58 99.604% * 99.8009% (1.00 10.00 5.74 233.54) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.49 +/- 1.13 0.158% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.55 +/- 0.34 0.225% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 15.95 +/- 0.49 0.011% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 19.85 +/- 1.05 0.003% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 1 structures by 0.12 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 5.88, residual support = 233.5: O T HB3 LYS+ 112 - HA LYS+ 112 2.59 +/- 0.26 75.626% * 43.2573% (0.76 10.00 6.02 233.54) = 70.798% kept * T HD2 LYS+ 112 - HA LYS+ 112 3.62 +/- 0.86 23.838% * 56.6026% (1.00 10.00 5.54 233.54) = 29.202% kept HG3 LYS+ 111 - HA LYS+ 112 6.51 +/- 0.46 0.519% * 0.0212% (0.38 1.00 0.02 26.23) = 0.000% QG2 THR 94 - HA LYS+ 112 10.67 +/- 0.56 0.017% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 21.35 +/- 0.47 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 20.92 +/- 1.35 0.000% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.5: * O T HA LYS+ 112 - HB2 LYS+ 112 2.91 +/- 0.06 99.835% * 98.8850% (1.00 10.00 6.00 233.54) = 100.000% kept HB2 HIS 122 - HB VAL 42 8.99 +/- 0.85 0.139% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.86 +/- 0.50 0.004% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.63 +/- 0.50 0.015% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.47 +/- 1.02 0.005% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.79 +/- 0.53 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.792, support = 4.96, residual support = 128.6: O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 77.033% * 40.6012% (0.70 10.00 4.20 84.23) = 70.258% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.65 +/- 0.22 22.963% * 57.6594% (1.00 10.00 6.74 233.54) = 29.742% kept T QB ALA 47 - HB2 LYS+ 112 12.54 +/- 0.80 0.002% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.60 +/- 0.46 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.10 +/- 0.35 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.74 +/- 1.02 0.000% * 0.4861% (0.84 10.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 5.74, residual support = 233.5: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.50 +/- 0.26 99.587% * 98.8037% (1.00 10.00 5.74 233.54) = 100.000% kept HG LEU 63 - HB VAL 42 7.50 +/- 1.01 0.284% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.75 +/- 0.51 0.075% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 18.13 +/- 0.90 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 10.93 +/- 0.81 0.019% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.02 +/- 0.42 0.016% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 12.05 +/- 0.85 0.010% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.15 +/- 1.24 0.006% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 21.50 +/- 1.05 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 18.69 +/- 0.45 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 6.03, residual support = 233.5: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 97.611% * 42.8460% (0.76 10.00 6.02 233.54) = 97.080% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.51 +/- 0.43 2.244% * 56.0644% (1.00 10.00 6.22 233.54) = 2.920% kept HB3 LEU 71 - HB VAL 42 5.62 +/- 0.29 0.094% * 0.0468% (0.84 1.00 0.02 4.34) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.49 +/- 0.49 0.046% * 0.0210% (0.38 1.00 0.02 26.23) = 0.000% QG2 THR 94 - HB VAL 42 9.41 +/- 0.22 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 17.91 +/- 1.15 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.26 +/- 0.57 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 18.07 +/- 0.96 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.23 +/- 0.56 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 24.10 +/- 0.54 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 21.18 +/- 1.25 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 23.31 +/- 1.24 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 233.5: * O T HA LYS+ 112 - HG2 LYS+ 112 2.95 +/- 0.77 99.983% * 99.8459% (1.00 10.00 6.08 233.54) = 100.000% kept HB THR 46 - HG2 LYS+ 112 14.71 +/- 1.39 0.012% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.80 +/- 1.13 0.005% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 2 structures by 0.09 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 233.5: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.65 +/- 0.22 99.901% * 98.3538% (1.00 10.00 6.74 233.54) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 9.44 +/- 1.32 0.079% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 17.74 +/- 1.02 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.26 +/- 0.85 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 17.09 +/- 1.56 0.002% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 15.09 +/- 1.30 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 14.05 +/- 1.30 0.006% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.19 +/- 1.09 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 18.97 +/- 1.72 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.35 +/- 0.99 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 20.93 +/- 1.50 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 25.77 +/- 2.11 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 28.75 +/- 1.15 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 28.59 +/- 2.06 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.93, residual support = 233.5: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.8009% (1.00 10.00 6.93 233.54) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 12.03 +/- 1.50 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.29 +/- 0.76 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 21.27 +/- 1.52 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.32 +/- 0.97 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.48 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 = 0.872, support = 6.69, residual support = 233.5: O T HB3 LYS+ 112 - HG2 LYS+ 112 2.77 +/- 0.24 60.854% * 43.2573% (0.76 10.00 6.75 233.54) = 54.404% kept * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.99 +/- 0.15 38.977% * 56.6026% (1.00 10.00 6.62 233.54) = 45.596% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.84 +/- 0.61 0.158% * 0.0212% (0.38 1.00 0.02 26.23) = 0.000% QG2 THR 94 - HG2 LYS+ 112 12.30 +/- 0.89 0.009% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 23.15 +/- 1.06 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 21.73 +/- 1.75 0.000% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 5.74, residual support = 233.5: * O T HA LYS+ 112 - HG3 LYS+ 112 3.22 +/- 0.58 99.983% * 99.8459% (1.00 10.00 5.74 233.54) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.95 +/- 1.60 0.012% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.19 +/- 0.91 0.006% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.03 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 233.5: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.50 +/- 0.26 99.906% * 98.3538% (1.00 10.00 5.74 233.54) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.63 +/- 1.30 0.079% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 18.13 +/- 0.90 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 16.50 +/- 0.70 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 17.46 +/- 1.61 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 14.38 +/- 1.69 0.006% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 15.33 +/- 1.25 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 20.54 +/- 1.26 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 19.04 +/- 1.65 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 19.66 +/- 0.74 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 21.27 +/- 1.61 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 26.05 +/- 1.68 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 29.15 +/- 0.90 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 28.91 +/- 2.15 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 233.5: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.998% * 99.8441% (1.00 10.00 6.93 233.54) = 100.000% kept QB ALA 47 - HG3 LYS+ 112 12.47 +/- 1.23 0.001% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HG3 LYS+ 112 13.24 +/- 0.75 0.001% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.978, support = 5.63, residual support = 233.5: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.45 +/- 0.12 68.235% * 81.4573% (1.00 10.00 5.61 233.54) = 90.535% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.81 +/- 0.21 31.684% * 18.3410% (0.76 1.00 5.89 233.54) = 9.465% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.77 +/- 0.46 0.076% * 0.0306% (0.38 1.00 0.02 26.23) = 0.000% QG2 THR 94 - HG3 LYS+ 112 12.50 +/- 0.91 0.005% * 0.0652% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 23.55 +/- 0.84 0.000% * 0.0807% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 21.75 +/- 1.56 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.54, residual support = 233.5: * T HA LYS+ 112 - HD2 LYS+ 112 3.62 +/- 0.86 99.957% * 99.8459% (1.00 10.00 5.54 233.54) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.61 +/- 1.47 0.025% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 16.35 +/- 1.24 0.018% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.83 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 = 6.22, residual support = 233.5: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.51 +/- 0.43 99.669% * 98.3538% (1.00 10.00 6.22 233.54) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 10.66 +/- 1.47 0.216% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 17.91 +/- 1.15 0.008% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 16.83 +/- 1.60 0.013% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 16.69 +/- 1.32 0.012% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 14.35 +/- 1.69 0.041% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.72 +/- 1.51 0.026% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 20.77 +/- 1.32 0.003% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 20.08 +/- 1.72 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 19.61 +/- 1.20 0.004% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 21.25 +/- 1.55 0.003% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 25.91 +/- 2.04 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 28.97 +/- 1.02 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 28.50 +/- 1.61 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.63 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 = 6.62, residual support = 233.5: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.99 +/- 0.15 99.965% * 99.8441% (1.00 10.00 6.62 233.54) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 13.13 +/- 0.95 0.017% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 13.44 +/- 1.38 0.018% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.61, residual support = 233.5: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.45 +/- 0.12 99.976% * 99.8009% (1.00 10.00 5.61 233.54) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 11.80 +/- 1.58 0.014% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.08 +/- 1.14 0.010% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 18.31 +/- 1.28 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 22.02 +/- 1.42 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.05 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.9: * O T QB ASP- 113 - HA ASP- 113 2.39 +/- 0.08 100.000% *100.0000% (1.00 10.00 2.00 13.87) = 100.000% kept Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.9: * O T HA ASP- 113 - QB ASP- 113 2.39 +/- 0.08 99.962% * 99.1713% (1.00 10.00 2.00 13.87) = 100.000% kept T HA PHE 59 - QB ASP- 113 11.05 +/- 0.41 0.011% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.59 +/- 0.35 0.026% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 16.12 +/- 0.50 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 19.97 +/- 0.51 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 26.04 +/- 0.87 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.933, support = 3.11, residual support = 43.7: * O T QB GLU- 114 - HA GLU- 114 2.25 +/- 0.11 73.103% * 63.8790% (0.97 10.00 3.00 38.50) = 95.863% kept O T HB2 LEU 115 - HA LEU 115 2.74 +/- 0.07 23.012% * 6.0284% (0.09 10.00 6.21 231.47) = 2.848% kept T QB GLU- 114 - HA LEU 115 4.18 +/- 0.33 2.132% * 29.3979% (0.44 10.00 4.77 15.87) = 1.287% kept HB2 LYS+ 111 - HA GLU- 114 4.73 +/- 0.65 1.242% * 0.0481% (0.73 1.00 0.02 2.37) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.56 +/- 0.06 0.324% * 0.1310% (0.20 10.00 0.02 15.87) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.34 +/- 0.53 0.174% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.30 +/- 0.95 0.009% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.66 +/- 0.79 0.002% * 0.0147% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.14 +/- 0.47 0.000% * 0.0281% (0.42 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 18.50 +/- 1.02 0.000% * 0.0264% (0.40 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 22.15 +/- 1.13 0.000% * 0.0574% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.55 +/- 0.47 0.000% * 0.0611% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 19.59 +/- 0.73 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.83 +/- 0.97 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.59 +/- 1.01 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.93 +/- 0.66 0.000% * 0.0125% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 24.28 +/- 0.69 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.86 +/- 0.67 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 29.39 +/- 1.41 0.000% * 0.0626% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 26.03 +/- 1.18 0.000% * 0.0288% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.98 +/- 0.68 0.000% * 0.0041% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 26.03 +/- 0.68 0.000% * 0.0090% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.905, support = 3.62, residual support = 34.6: * O T QG GLU- 114 - HA GLU- 114 3.08 +/- 0.28 68.749% * 68.1764% (1.00 10.00 3.48 38.50) = 82.710% kept T QG GLU- 114 - HA LEU 115 4.17 +/- 1.16 31.227% * 31.3756% (0.46 10.00 4.34 15.87) = 17.290% kept HG2 MET 92 - HA GLU- 114 16.17 +/- 1.22 0.004% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 14.67 +/- 1.33 0.007% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.17 +/- 1.06 0.008% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 16.21 +/- 0.96 0.003% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 20.99 +/- 0.75 0.001% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 24.52 +/- 0.70 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.08 +/- 0.86 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 27.90 +/- 0.84 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 30.80 +/- 1.33 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 27.60 +/- 1.08 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 33.37 +/- 1.79 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 29.62 +/- 1.66 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.959, support = 3.04, residual support = 38.0: * O T HA GLU- 114 - QB GLU- 114 2.25 +/- 0.11 96.988% * 59.0968% (0.97 10.00 3.00 38.50) = 97.918% kept T HA LEU 115 - QB GLU- 114 4.18 +/- 0.33 3.002% * 40.5940% (0.66 10.00 4.77 15.87) = 2.082% kept T HA ARG+ 54 - QB GLU- 114 14.33 +/- 0.56 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 11.24 +/- 0.63 0.008% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 17.76 +/- 0.89 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 20.71 +/- 0.74 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 20.54 +/- 1.02 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.02 +/- 0.79 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 3.52, residual support = 38.5: * O T QG GLU- 114 - QB GLU- 114 2.11 +/- 0.04 99.995% * 99.1187% (0.96 10.00 3.52 38.50) = 100.000% kept HG2 MET 92 - QB GLU- 114 12.61 +/- 0.99 0.002% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 13.06 +/- 0.93 0.002% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 25.74 +/- 1.29 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.16 +/- 0.68 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.88 +/- 0.95 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 29.52 +/- 1.64 0.000% * 0.0339% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.924, support = 3.68, residual support = 33.1: * O T HA GLU- 114 - QG GLU- 114 3.08 +/- 0.28 68.722% * 59.1519% (1.00 10.00 3.48 38.50) = 76.224% kept T HA LEU 115 - QG GLU- 114 4.17 +/- 1.16 31.206% * 40.6319% (0.69 10.00 4.34 15.87) = 23.776% kept HA CYS 53 - QG GLU- 114 10.37 +/- 1.16 0.058% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 13.46 +/- 1.05 0.011% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.53 +/- 0.98 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.21 +/- 0.95 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 20.77 +/- 1.05 0.001% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.04 +/- 1.03 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.04 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.949, support = 3.42, residual support = 36.8: * O T QB GLU- 114 - QG GLU- 114 2.11 +/- 0.04 53.349% * 89.3113% (0.96 10.00 3.52 38.50) = 95.396% kept HB2 LYS+ 111 - QG GLU- 114 2.32 +/- 0.51 42.470% * 4.9773% (0.72 1.00 1.48 2.37) = 4.232% kept HB2 LEU 115 - QG GLU- 114 4.01 +/- 1.15 4.177% * 4.4508% (0.20 1.00 4.86 15.87) = 0.372% HG3 PRO 58 - QG GLU- 114 11.66 +/- 1.30 0.003% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 24.45 +/- 1.55 0.000% * 0.8754% (0.94 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 19.17 +/- 1.17 0.000% * 0.0854% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 20.57 +/- 1.24 0.000% * 0.0803% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 21.05 +/- 1.35 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 21.15 +/- 1.35 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 20.96 +/- 1.05 0.000% * 0.0380% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 22.26 +/- 1.21 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.653, support = 5.5, residual support = 186.1: * O T HB2 LEU 115 - HA LEU 115 2.74 +/- 0.07 19.743% * 69.1361% (0.84 10.00 6.21 231.47) = 75.421% kept O T QB GLU- 114 - HA GLU- 114 2.25 +/- 0.11 63.036% * 5.8384% (0.07 10.00 3.00 38.50) = 20.335% kept T QB GLU- 114 - HA LEU 115 4.18 +/- 0.33 1.802% * 21.3387% (0.26 10.00 4.77 15.87) = 2.125% kept O HB3 ARG+ 54 - HA ARG+ 54 2.89 +/- 0.17 14.920% * 2.5667% (0.13 1.00 4.76 160.87) = 2.116% kept T HB2 LEU 115 - HA GLU- 114 5.56 +/- 0.06 0.278% * 0.1892% (0.23 10.00 0.02 15.87) = 0.003% HG3 PRO 58 - HA ARG+ 54 6.04 +/- 0.61 0.200% * 0.0387% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.35 +/- 0.31 0.004% * 0.3876% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.30 +/- 0.95 0.008% * 0.0690% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.33 +/- 0.56 0.001% * 0.1196% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.24 +/- 0.64 0.002% * 0.0554% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.38 +/- 0.81 0.001% * 0.0204% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.66 +/- 0.79 0.001% * 0.0189% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 15.72 +/- 1.13 0.001% * 0.0364% (0.44 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.11 +/- 0.70 0.001% * 0.0192% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.23 +/- 1.04 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 18.50 +/- 1.02 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.14 +/- 0.47 0.000% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.16 +/- 0.65 0.000% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 17.92 +/- 0.91 0.000% * 0.0145% (0.18 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 16.95 +/- 0.67 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.21 +/- 0.83 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 20.44 +/- 1.11 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 22.15 +/- 1.13 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.55 +/- 0.47 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.305, support = 6.32, residual support = 231.5: O T HB3 LEU 115 - HA LEU 115 2.21 +/- 0.02 95.507% * 25.2077% (0.26 10.00 6.32 231.47) = 89.863% kept * O T HG LEU 115 - HA LEU 115 3.83 +/- 0.22 3.833% * 70.8443% (0.72 10.00 6.32 231.47) = 10.135% kept T HG LEU 115 - HA GLU- 114 6.50 +/- 0.55 0.170% * 0.1938% (0.20 10.00 0.02 15.87) = 0.001% T HB3 LEU 115 - HA GLU- 114 6.45 +/- 0.09 0.156% * 0.0690% (0.07 10.00 0.02 15.87) = 0.000% QB ALA 120 - HA LEU 115 7.59 +/- 0.23 0.061% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.16 +/- 0.63 0.006% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.05 +/- 0.48 0.102% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.74 +/- 0.34 0.054% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.23 +/- 1.74 0.003% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.12 +/- 0.55 0.006% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 14.92 +/- 0.63 0.001% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.34 +/- 0.55 0.002% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 7.62 +/- 1.26 0.089% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 12.71 +/- 0.94 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.94 +/- 0.63 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.12 +/- 0.51 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 19.01 +/- 1.37 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.37 +/- 0.61 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 22.52 +/- 1.03 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.75 +/- 0.83 0.001% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 15.18 +/- 0.73 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.64 +/- 0.33 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.00 +/- 0.80 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 21.33 +/- 1.10 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.49 +/- 0.55 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 17.99 +/- 0.92 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 16.86 +/- 1.83 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 20.29 +/- 0.79 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 19.40 +/- 0.88 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.61 +/- 0.84 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.824, support = 6.18, residual support = 227.6: * T QD1 LEU 115 - HA LEU 115 3.90 +/- 0.28 91.951% * 78.0672% (0.84 10.00 6.21 231.47) = 98.216% kept T QD1 LEU 115 - HA GLU- 114 6.37 +/- 0.79 6.068% * 21.3596% (0.23 10.00 4.37 15.87) = 1.773% kept T QD1 LEU 115 - HA ARG+ 54 8.09 +/- 0.96 1.775% * 0.4377% (0.47 10.00 0.02 0.02) = 0.011% QG1 VAL 75 - HA LEU 115 13.36 +/- 1.16 0.072% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 12.48 +/- 1.11 0.114% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.29 +/- 1.08 0.021% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.19 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.46, residual support = 231.4: * T QD2 LEU 115 - HA LEU 115 3.02 +/- 0.40 90.586% * 98.3778% (0.81 10.00 7.46 231.47) = 99.986% kept T QD2 LEU 115 - HA GLU- 114 6.02 +/- 0.39 2.221% * 0.2692% (0.22 10.00 0.02 15.87) = 0.007% QD1 LEU 63 - HA LEU 115 5.30 +/- 0.57 4.843% * 0.0964% (0.79 1.00 0.02 0.02) = 0.005% T QD2 LEU 115 - HA ARG+ 54 9.20 +/- 0.60 0.196% * 0.5516% (0.45 10.00 0.02 0.02) = 0.001% QD2 LEU 63 - HA LEU 115 6.37 +/- 0.79 1.702% * 0.0383% (0.31 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 9.01 +/- 0.51 0.159% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.14 +/- 0.38 0.048% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.01 +/- 0.54 0.058% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.63 +/- 0.76 0.110% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.74 +/- 0.72 0.008% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.26 +/- 0.47 0.023% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 12.82 +/- 0.66 0.021% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.10 +/- 0.93 0.006% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.38 +/- 0.97 0.005% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.37 +/- 1.84 0.002% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 18.11 +/- 2.56 0.003% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 17.92 +/- 0.81 0.002% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 20.30 +/- 0.56 0.001% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 17.88 +/- 0.79 0.003% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 20.97 +/- 1.99 0.001% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 19.82 +/- 2.78 0.002% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 2 structures by 0.16 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 231.5: * O T HA LEU 115 - HB2 LEU 115 2.74 +/- 0.07 98.538% * 98.0930% (0.84 10.00 6.21 231.47) = 99.994% kept T HA GLU- 114 - HB2 LEU 115 5.56 +/- 0.06 1.438% * 0.4006% (0.34 10.00 0.02 15.87) = 0.006% T HA ARG+ 54 - HB2 LEU 115 11.35 +/- 0.31 0.020% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 16.27 +/- 0.88 0.002% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 22.66 +/- 0.82 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.30 +/- 1.07 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.56 +/- 0.75 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 22.12 +/- 1.32 0.000% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.57 +/- 0.90 0.000% * 0.0362% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 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 = 0.451, support = 6.14, residual support = 231.5: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 89.137% * 25.8976% (0.31 10.00 6.12 231.47) = 74.503% kept * O T HG LEU 115 - HB2 LEU 115 2.52 +/- 0.17 10.854% * 72.7830% (0.87 10.00 6.19 231.47) = 25.497% kept QB ALA 120 - HB2 LEU 115 9.10 +/- 0.17 0.005% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.17 +/- 0.86 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 9.57 +/- 0.44 0.004% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.61 +/- 0.79 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.06 +/- 1.78 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.87 +/- 0.93 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 15.66 +/- 0.66 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 19.63 +/- 0.67 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 231.5: * O T QD1 LEU 115 - HB2 LEU 115 2.36 +/- 0.22 99.996% * 99.9055% (1.00 10.00 6.00 231.47) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.33 +/- 1.22 0.004% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 231.5: * O T QD2 LEU 115 - HB2 LEU 115 3.05 +/- 0.38 98.372% * 99.5578% (0.97 10.00 7.24 231.47) = 99.999% kept QD1 LEU 63 - HB2 LEU 115 6.60 +/- 0.74 1.183% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 115 7.98 +/- 0.87 0.416% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.35 +/- 0.48 0.016% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.56 +/- 0.76 0.007% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.20 +/- 1.64 0.003% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 17.90 +/- 2.28 0.004% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.717, support = 6.27, residual support = 227.5: * O T HA LEU 115 - HG LEU 115 3.83 +/- 0.22 93.338% * 69.7478% (0.72 10.00 6.32 231.47) = 98.164% kept T HA GLU- 114 - HG LEU 115 6.50 +/- 0.55 4.269% * 28.4836% (0.30 10.00 3.78 15.87) = 1.833% kept T HA ARG+ 54 - HG LEU 115 11.16 +/- 0.63 0.191% * 0.7708% (0.80 10.00 0.02 0.02) = 0.002% HA ALA 34 - HG LEU 40 8.44 +/- 0.86 1.041% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.34 +/- 0.55 0.055% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.06 +/- 1.20 0.862% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 13.96 +/- 2.01 0.093% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 15.28 +/- 1.04 0.026% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.37 +/- 0.61 0.017% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 13.87 +/- 1.21 0.049% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 21.33 +/- 1.10 0.003% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.88 +/- 0.90 0.048% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 24.02 +/- 0.98 0.002% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.16 +/- 1.05 0.002% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.47 +/- 1.16 0.002% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 23.83 +/- 1.43 0.002% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.28 +/- 1.14 0.001% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 25.99 +/- 1.59 0.001% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.07 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.19, residual support = 231.5: * O T HB2 LEU 115 - HG LEU 115 2.52 +/- 0.17 98.804% * 98.2266% (0.87 10.00 6.19 231.47) = 99.998% kept T HB2 LEU 67 - HG LEU 40 7.04 +/- 1.17 0.446% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% HG3 PRO 58 - HG LEU 115 7.46 +/- 0.85 0.179% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 115 6.24 +/- 0.41 0.511% * 0.0303% (0.27 1.00 0.02 15.87) = 0.000% T HB2 LEU 67 - HG LEU 115 14.54 +/- 1.21 0.005% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.61 +/- 0.79 0.002% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 11.75 +/- 0.87 0.010% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.71 +/- 1.61 0.018% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 11.84 +/- 1.16 0.011% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 13.26 +/- 1.60 0.007% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 16.00 +/- 1.30 0.002% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 14.21 +/- 0.73 0.003% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 19.20 +/- 1.21 0.001% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 19.52 +/- 1.15 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.17 +/- 0.64 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 23.38 +/- 0.86 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.02 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 = 6.11, residual support = 231.5: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.995% * 99.5358% (0.87 10.00 6.11 231.47) = 100.000% kept T QD1 LEU 115 - HG LEU 40 13.54 +/- 1.10 0.002% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 14.59 +/- 1.41 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.42 +/- 1.46 0.002% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.837, support = 7.31, residual support = 231.5: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 97.759% * 99.0740% (0.84 10.00 7.31 231.47) = 99.999% kept QD1 LEU 104 - HG LEU 40 4.85 +/- 0.97 1.758% * 0.0266% (0.23 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 115 6.65 +/- 0.94 0.167% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.12 +/- 0.64 0.076% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 7.62 +/- 0.98 0.058% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.62 +/- 1.11 0.162% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.28 +/- 0.57 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.57 +/- 1.14 0.015% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 13.75 +/- 0.73 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.49 +/- 0.91 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.55 +/- 1.64 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 17.90 +/- 2.74 0.000% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 19.58 +/- 2.28 0.000% * 0.0317% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 19.18 +/- 3.18 0.000% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.822, support = 6.16, residual support = 225.8: * T HA LEU 115 - QD1 LEU 115 3.90 +/- 0.28 92.058% * 70.2377% (0.84 10.00 6.21 231.47) = 97.356% kept T HA GLU- 114 - QD1 LEU 115 6.37 +/- 0.79 6.075% * 28.6837% (0.34 10.00 4.37 15.87) = 2.623% kept T HA ARG+ 54 - QD1 LEU 115 8.09 +/- 0.96 1.777% * 0.7762% (0.92 10.00 0.02 0.02) = 0.021% HA ALA 124 - QD1 LEU 115 13.56 +/- 1.14 0.058% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 19.69 +/- 0.90 0.006% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.24 +/- 0.95 0.007% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 18.97 +/- 1.27 0.008% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 18.97 +/- 1.29 0.009% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.42 +/- 0.95 0.002% * 0.0260% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.47 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 = 231.5: * O T HB2 LEU 115 - QD1 LEU 115 2.36 +/- 0.22 97.438% * 99.6279% (1.00 10.00 6.00 231.47) = 99.998% kept HG3 PRO 58 - QD1 LEU 115 5.20 +/- 1.16 1.784% * 0.0994% (1.00 1.00 0.02 0.02) = 0.002% QB GLU- 114 - QD1 LEU 115 5.76 +/- 0.63 0.704% * 0.0307% (0.31 1.00 0.02 15.87) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 8.63 +/- 1.06 0.051% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.05 +/- 1.12 0.013% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 12.61 +/- 1.03 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 16.01 +/- 1.06 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.69 +/- 0.91 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 6.11, residual support = 231.5: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 71.764% * 72.7830% (0.87 10.00 6.11 231.47) = 87.743% kept O T HB3 LEU 115 - QD1 LEU 115 2.54 +/- 0.35 28.175% * 25.8976% (0.31 10.00 6.12 231.47) = 12.257% kept QB ALA 120 - QD1 LEU 115 7.69 +/- 0.72 0.039% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 14.78 +/- 1.12 0.001% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.54 +/- 1.10 0.001% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 9.05 +/- 0.77 0.013% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.11 +/- 1.61 0.003% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.85 +/- 0.93 0.002% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.66 +/- 0.75 0.003% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.51 +/- 0.76 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 231.5: * O T QD2 LEU 115 - QD1 LEU 115 2.03 +/- 0.05 98.819% * 99.5578% (0.97 10.00 7.24 231.47) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.43 +/- 1.00 1.027% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.53 +/- 0.99 0.150% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 11.97 +/- 0.78 0.003% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.36 +/- 0.75 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.64 +/- 1.17 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 15.78 +/- 1.67 0.001% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 7.46, residual support = 231.4: * T HA LEU 115 - QD2 LEU 115 3.02 +/- 0.40 97.137% * 98.0930% (0.81 10.00 7.46 231.47) = 99.986% kept T HA GLU- 114 - QD2 LEU 115 6.02 +/- 0.39 2.573% * 0.4006% (0.33 10.00 0.02 15.87) = 0.011% T HA ARG+ 54 - QD2 LEU 115 9.20 +/- 0.60 0.250% * 1.0841% (0.89 10.00 0.02 0.02) = 0.003% HA ALA 124 - QD2 LEU 115 11.84 +/- 1.16 0.032% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.18 +/- 0.86 0.002% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 19.29 +/- 0.55 0.002% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 17.96 +/- 0.83 0.003% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 19.99 +/- 0.96 0.002% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 23.32 +/- 0.92 0.001% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 2 structures by 0.16 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.5: * O T HB2 LEU 115 - QD2 LEU 115 3.05 +/- 0.38 93.458% * 99.6279% (0.97 10.00 7.24 231.47) = 99.995% kept HG3 PRO 58 - QD2 LEU 115 5.67 +/- 0.80 3.941% * 0.0994% (0.96 1.00 0.02 0.02) = 0.004% QB GLU- 114 - QD2 LEU 115 5.74 +/- 0.54 2.396% * 0.0307% (0.30 1.00 0.02 15.87) = 0.001% HB2 LEU 67 - QD2 LEU 115 10.71 +/- 0.70 0.067% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.02 +/- 0.68 0.086% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 12.15 +/- 1.03 0.033% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 14.54 +/- 0.96 0.011% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 15.19 +/- 0.73 0.008% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.766, support = 7.31, residual support = 231.5: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 69.911% * 72.7830% (0.84 10.00 7.31 231.47) = 86.779% kept O T HB3 LEU 115 - QD2 LEU 115 2.45 +/- 0.26 29.933% * 25.8976% (0.30 10.00 7.32 231.47) = 13.221% kept QB ALA 120 - QD2 LEU 115 6.27 +/- 0.54 0.104% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.40 +/- 0.80 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 7.45 +/- 0.66 0.038% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.28 +/- 0.57 0.002% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 10.67 +/- 1.28 0.005% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.81 +/- 1.11 0.004% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 12.82 +/- 0.83 0.001% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 16.36 +/- 0.49 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 231.5: * O T QD1 LEU 115 - QD2 LEU 115 2.03 +/- 0.05 99.997% * 99.9055% (0.97 10.00 7.24 231.47) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 11.86 +/- 0.94 0.003% * 0.0945% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.2: * O T HB2 GLN 116 - HA GLN 116 2.90 +/- 0.05 99.700% * 98.6426% (1.00 10.00 5.31 123.16) = 100.000% kept HB2 PRO 58 - HA GLN 116 7.89 +/- 0.68 0.280% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 12.16 +/- 0.48 0.019% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 22.26 +/- 0.57 0.000% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 26.01 +/- 0.79 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 23.23 +/- 0.62 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.08 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 123.2: * O T HG2 GLN 116 - HA GLN 116 2.08 +/- 0.32 99.979% * 99.8732% (1.00 10.00 5.21 123.16) = 100.000% kept HB3 PHE 95 - HA GLN 116 9.86 +/- 0.36 0.021% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 30.48 +/- 0.88 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 123.2: * O T HA GLN 116 - HB2 GLN 116 2.90 +/- 0.05 99.997% * 98.1197% (1.00 10.00 5.31 123.16) = 100.000% kept HA VAL 70 - HB2 GLN 116 19.93 +/- 0.54 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 29.61 +/- 0.64 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 19.83 +/- 0.67 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 30.60 +/- 0.53 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 21.53 +/- 0.64 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.26 +/- 0.75 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 28.34 +/- 0.77 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.21 +/- 1.41 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.77, residual support = 123.2: * O T HG2 GLN 116 - HB2 GLN 116 2.84 +/- 0.09 99.973% * 99.8732% (1.00 10.00 5.77 123.16) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.24 +/- 0.31 0.027% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 31.93 +/- 0.91 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.34 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.21, residual support = 123.2: * O T HA GLN 116 - HG2 GLN 116 2.08 +/- 0.32 99.999% * 99.5202% (1.00 10.00 5.21 123.16) = 100.000% kept HA VAL 70 - HG2 GLN 116 18.90 +/- 0.59 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 18.49 +/- 0.75 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 19.80 +/- 0.95 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 28.92 +/- 0.63 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.91 +/- 0.81 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 27.42 +/- 0.81 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 30.22 +/- 0.50 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 30.68 +/- 1.16 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.77, residual support = 123.2: * O T HB2 GLN 116 - HG2 GLN 116 2.84 +/- 0.09 99.643% * 99.6852% (1.00 10.00 5.77 123.16) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 7.47 +/- 0.72 0.349% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 14.05 +/- 0.53 0.007% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 24.13 +/- 0.66 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 24.11 +/- 0.59 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 27.52 +/- 0.72 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.34 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 = 1.75, residual support = 17.0: * O T QB SER 117 - HA SER 117 2.43 +/- 0.12 99.163% * 97.7891% (1.00 10.00 1.75 16.96) = 99.999% kept HA LYS+ 121 - HA SER 117 6.35 +/- 0.36 0.345% * 0.0935% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.94 +/- 0.15 0.485% * 0.0460% (0.41 1.00 0.02 6.07) = 0.000% HA PHE 60 - HA SER 117 12.53 +/- 0.56 0.006% * 0.0679% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.17 +/- 0.40 0.000% * 1.0038% (0.90 10.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.74 +/- 0.59 0.000% * 0.7241% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.52 +/- 0.40 0.001% * 0.0855% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 29.38 +/- 1.16 0.000% * 0.1727% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.02 +/- 0.80 0.000% * 0.0173% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.75, residual support = 17.0: * O T HA SER 117 - QB SER 117 2.43 +/- 0.12 99.899% * 99.0039% (1.00 10.00 1.75 16.96) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.00 +/- 0.31 0.085% * 0.0455% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 13.90 +/- 0.50 0.003% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.25 +/- 0.46 0.003% * 0.0425% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.34 +/- 0.70 0.000% * 0.1749% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.57 +/- 0.41 0.005% * 0.0111% (0.10 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 17.31 +/- 2.10 0.001% * 0.0270% (0.02 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 15.81 +/- 0.83 0.001% * 0.0236% (0.21 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.74 +/- 0.59 0.000% * 0.2947% (0.26 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 17.88 +/- 1.97 0.001% * 0.0140% (0.12 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 25.89 +/- 0.67 0.000% * 0.0907% (0.80 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 29.38 +/- 1.16 0.000% * 0.1749% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.11 +/- 0.63 0.000% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 21.33 +/- 0.93 0.000% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 28.48 +/- 0.60 0.000% * 0.0099% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.51, residual support = 251.9: * O T HB ILE 119 - HA ILE 119 2.94 +/- 0.08 99.936% * 99.2403% (0.87 10.00 6.51 251.88) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 11.89 +/- 0.53 0.024% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 14.08 +/- 0.62 0.009% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.75 +/- 0.38 0.010% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.12 +/- 0.38 0.008% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 16.82 +/- 0.42 0.003% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 18.52 +/- 0.72 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.41 +/- 0.83 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 18.93 +/- 0.42 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 16.98 +/- 0.71 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 20.70 +/- 0.62 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 27.01 +/- 0.94 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 6.83, residual support = 251.9: * O T QG2 ILE 119 - HA ILE 119 2.71 +/- 0.22 97.455% * 99.7168% (1.00 10.00 6.83 251.88) = 99.999% kept QD1 LEU 67 - HA ILE 119 5.89 +/- 1.90 2.396% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 8.73 +/- 0.60 0.106% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 12.65 +/- 1.11 0.012% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.18 +/- 0.47 0.023% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 13.66 +/- 0.40 0.007% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 16.76 +/- 0.72 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.02 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.59, residual support = 251.9: * O T HG12 ILE 119 - HA ILE 119 2.79 +/- 0.58 99.513% * 99.4466% (1.00 10.00 6.59 251.88) = 100.000% kept HB2 ASP- 105 - HA ILE 119 7.68 +/- 0.46 0.413% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 11.89 +/- 0.55 0.031% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.82 +/- 0.78 0.034% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.35 +/- 1.30 0.005% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 20.14 +/- 1.42 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 20.11 +/- 1.29 0.001% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 24.01 +/- 0.86 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 24.37 +/- 0.74 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 22.01 +/- 0.61 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 26.21 +/- 1.63 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.91, residual support = 251.9: * O T HG13 ILE 119 - HA ILE 119 2.50 +/- 0.35 97.657% * 99.6771% (1.00 10.00 5.91 251.88) = 99.999% kept HG2 LYS+ 121 - HA ILE 119 6.86 +/- 1.14 0.787% * 0.0308% (0.31 1.00 0.02 0.59) = 0.000% QG1 VAL 107 - HA ILE 119 5.58 +/- 0.33 1.189% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA ILE 119 6.92 +/- 0.27 0.318% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.43 +/- 1.38 0.047% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.93 +/- 0.64 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 20.18 +/- 0.87 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 20.09 +/- 1.86 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.02 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 251.9: * T QD1 ILE 119 - HA ILE 119 3.49 +/- 0.21 99.642% * 99.2846% (0.97 10.00 5.91 251.88) = 100.000% kept HB2 LEU 104 - HA ILE 119 9.59 +/- 0.53 0.259% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 11.28 +/- 0.31 0.093% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 18.22 +/- 0.96 0.005% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.30 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.49, residual support = 247.6: * O T HA ILE 119 - HB ILE 119 2.94 +/- 0.08 97.904% * 50.8167% (0.87 10.00 6.51 251.88) = 97.983% kept T HA THR 118 - HB ILE 119 5.58 +/- 0.12 2.088% * 49.0416% (0.84 10.00 5.18 38.65) = 2.017% kept HA2 GLY 109 - HB ILE 119 14.60 +/- 0.72 0.007% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.11 +/- 0.69 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 26.31 +/- 1.27 0.000% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 20.71 +/- 0.55 0.001% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 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 = 251.9: * O T QG2 ILE 119 - HB ILE 119 2.13 +/- 0.01 99.938% * 99.7168% (0.87 10.00 6.31 251.88) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.15 +/- 1.74 0.053% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 14.25 +/- 1.03 0.001% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 11.08 +/- 0.57 0.005% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 12.66 +/- 0.38 0.002% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 15.91 +/- 0.43 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 18.07 +/- 0.86 0.000% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.85, residual support = 251.9: * O T HG12 ILE 119 - HB ILE 119 2.44 +/- 0.19 99.948% * 99.4466% (0.87 10.00 5.85 251.88) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.08 +/- 0.42 0.043% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 13.45 +/- 0.84 0.004% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 14.11 +/- 0.63 0.003% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 18.61 +/- 1.29 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 20.19 +/- 1.47 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 22.21 +/- 1.22 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 24.01 +/- 0.99 0.000% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 26.86 +/- 0.81 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 23.03 +/- 0.64 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 28.24 +/- 1.57 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 251.9: * O T HG13 ILE 119 - HB ILE 119 2.94 +/- 0.17 96.653% * 99.4020% (0.87 10.00 5.44 251.88) = 99.995% kept T QG1 VAL 107 - HB ILE 119 5.87 +/- 0.46 1.884% * 0.1534% (0.13 10.00 0.02 0.02) = 0.003% T QG2 VAL 107 - HB ILE 119 6.78 +/- 0.52 0.781% * 0.1534% (0.13 10.00 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB ILE 119 8.16 +/- 1.49 0.413% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.27 +/- 0.75 0.266% * 0.0307% (0.27 1.00 0.02 0.59) = 0.000% QB ALA 20 - HB ILE 119 18.34 +/- 0.72 0.002% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 22.83 +/- 0.91 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 21.64 +/- 1.85 0.001% * 0.0409% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 251.9: * O T QD1 ILE 119 - HB ILE 119 2.47 +/- 0.29 99.981% * 99.2846% (0.84 10.00 5.44 251.88) = 100.000% kept T QG2 VAL 108 - HB ILE 119 11.87 +/- 0.46 0.009% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 11.93 +/- 0.42 0.010% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 19.80 +/- 0.96 0.000% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 6.81, residual support = 249.5: * O T HA ILE 119 - QG2 ILE 119 2.71 +/- 0.22 98.837% * 50.8167% (1.00 10.00 6.83 251.88) = 98.885% kept T HA THR 118 - QG2 ILE 119 5.88 +/- 0.19 1.155% * 49.0416% (0.97 10.00 5.02 38.65) = 1.115% kept HA2 GLY 109 - QG2 ILE 119 13.82 +/- 0.32 0.006% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 20.78 +/- 0.44 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 23.14 +/- 0.95 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 17.69 +/- 0.61 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 251.9: * O T HB ILE 119 - QG2 ILE 119 2.13 +/- 0.01 99.982% * 99.2403% (0.87 10.00 6.31 251.88) = 100.000% kept HB2 LYS+ 111 - QG2 ILE 119 10.70 +/- 0.43 0.006% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 119 11.97 +/- 0.86 0.003% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.47 +/- 0.24 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 13.69 +/- 0.49 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.88 +/- 0.48 0.002% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 14.55 +/- 0.66 0.001% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 14.80 +/- 0.94 0.001% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 17.58 +/- 0.79 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 17.77 +/- 0.66 0.000% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 19.13 +/- 0.82 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 24.66 +/- 0.86 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 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 = 6.16, residual support = 251.9: * O T HG12 ILE 119 - QG2 ILE 119 3.16 +/- 0.08 99.663% * 99.4466% (1.00 10.00 6.16 251.88) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 8.81 +/- 0.32 0.218% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 11.42 +/- 0.82 0.049% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 11.50 +/- 0.82 0.047% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 14.61 +/- 1.23 0.012% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 17.67 +/- 1.20 0.004% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 18.19 +/- 1.25 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 21.06 +/- 0.73 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 22.38 +/- 0.85 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.74 +/- 0.83 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 22.47 +/- 1.34 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 251.9: * O T HG13 ILE 119 - QG2 ILE 119 2.61 +/- 0.24 98.598% * 99.6771% (1.00 10.00 5.75 251.88) = 100.000% kept HD3 LYS+ 112 - QG2 ILE 119 7.83 +/- 1.28 0.210% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.29 +/- 0.76 0.327% * 0.0308% (0.31 1.00 0.02 0.59) = 0.000% QG1 VAL 107 - QG2 ILE 119 6.30 +/- 0.21 0.565% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 7.03 +/- 0.19 0.294% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 15.10 +/- 0.83 0.004% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 19.24 +/- 0.76 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 18.58 +/- 1.56 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.02 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 251.9: * T QD1 ILE 119 - QG2 ILE 119 1.95 +/- 0.27 99.990% * 99.8078% (0.97 10.00 5.75 251.88) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 10.44 +/- 0.47 0.006% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.17 +/- 0.22 0.004% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 17.11 +/- 0.93 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.57, residual support = 248.0: * O T HA ILE 119 - HG12 ILE 119 2.79 +/- 0.58 98.086% * 50.8167% (1.00 10.00 6.59 251.88) = 98.168% kept T HA THR 118 - HG12 ILE 119 6.00 +/- 0.26 1.897% * 49.0416% (0.97 10.00 5.35 38.65) = 1.832% kept HA2 GLY 109 - HG12 ILE 119 13.49 +/- 0.61 0.014% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.37 +/- 0.60 0.001% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 24.56 +/- 1.25 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 18.63 +/- 0.76 0.002% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.85, residual support = 251.9: * O T HB ILE 119 - HG12 ILE 119 2.44 +/- 0.19 99.962% * 98.6651% (0.87 10.00 5.85 251.88) = 100.000% kept T HB2 ARG+ 54 - HG12 ILE 119 14.47 +/- 0.52 0.002% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 10.29 +/- 0.94 0.019% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 13.06 +/- 0.53 0.005% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.37 +/- 0.60 0.007% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 15.45 +/- 1.09 0.002% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 17.58 +/- 1.43 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 17.24 +/- 1.04 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 19.88 +/- 1.02 0.000% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 20.75 +/- 0.82 0.000% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 21.50 +/- 1.22 0.000% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 27.23 +/- 1.15 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.16, residual support = 251.9: * O T QG2 ILE 119 - HG12 ILE 119 3.16 +/- 0.08 98.496% * 99.7168% (1.00 10.00 6.16 251.88) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 7.48 +/- 1.79 1.352% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 13.47 +/- 1.01 0.019% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 10.48 +/- 0.67 0.084% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 14.71 +/- 0.95 0.011% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.17 +/- 0.47 0.031% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 15.98 +/- 0.98 0.007% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.24 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 = 5.4, residual support = 251.9: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.691% * 99.6771% (1.00 10.00 5.40 251.88) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 5.16 +/- 0.51 0.188% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.76 +/- 0.50 0.091% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 8.01 +/- 1.51 0.021% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.04 +/- 0.94 0.008% * 0.0308% (0.31 1.00 0.02 0.59) = 0.000% QB ALA 20 - HG12 ILE 119 16.66 +/- 0.89 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 21.39 +/- 1.29 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 20.06 +/- 1.78 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 5.4, residual support = 251.9: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.989% * 99.8078% (0.97 10.00 5.40 251.88) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 10.83 +/- 0.44 0.006% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 11.58 +/- 0.59 0.004% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 17.77 +/- 1.08 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 5.88, residual support = 250.5: * O T HA ILE 119 - HG13 ILE 119 2.50 +/- 0.35 99.433% * 50.8167% (1.00 10.00 5.91 251.88) = 99.457% kept T HA THR 118 - HG13 ILE 119 6.43 +/- 0.77 0.562% * 49.0416% (0.97 10.00 4.58 38.65) = 0.543% HA2 GLY 109 - HG13 ILE 119 14.49 +/- 0.98 0.004% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.85 +/- 0.60 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 18.67 +/- 0.81 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 25.19 +/- 1.41 0.000% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 251.9: * O T HB ILE 119 - HG13 ILE 119 2.94 +/- 0.17 99.914% * 99.2403% (0.87 10.00 5.44 251.88) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 11.44 +/- 1.21 0.034% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 14.35 +/- 1.14 0.009% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.88 +/- 1.03 0.010% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 13.00 +/- 0.83 0.015% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 14.92 +/- 0.55 0.006% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 16.47 +/- 1.24 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.76 +/- 1.23 0.004% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 19.41 +/- 0.84 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 20.34 +/- 1.06 0.001% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 21.03 +/- 0.89 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 27.16 +/- 1.10 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 251.9: * O T QG2 ILE 119 - HG13 ILE 119 2.61 +/- 0.24 99.082% * 99.7168% (1.00 10.00 5.75 251.88) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 6.77 +/- 1.73 0.853% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.72 +/- 1.41 0.009% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 10.15 +/- 0.89 0.038% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 14.14 +/- 0.69 0.004% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.46 +/- 0.80 0.012% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 15.85 +/- 1.03 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.06 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 251.9: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.991% * 99.4466% (1.00 10.00 5.40 251.88) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 9.15 +/- 1.02 0.006% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 11.34 +/- 1.02 0.002% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 11.76 +/- 0.98 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 16.76 +/- 1.41 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 19.40 +/- 1.73 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 20.16 +/- 1.47 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 23.12 +/- 1.03 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 24.74 +/- 1.11 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 21.17 +/- 0.95 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 26.40 +/- 1.97 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 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 = 251.9: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.990% * 99.8078% (0.97 10.00 5.00 251.88) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 11.54 +/- 0.81 0.005% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 11.45 +/- 0.88 0.005% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 17.92 +/- 1.11 0.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 5.88, residual support = 250.6: * T HA ILE 119 - QD1 ILE 119 3.49 +/- 0.21 97.726% * 81.6134% (0.97 10.00 5.91 251.88) = 99.508% kept HA THR 118 - QD1 ILE 119 6.60 +/- 0.19 2.187% * 18.0303% (0.93 1.00 4.58 38.65) = 0.492% HA2 GLY 109 - QD1 ILE 119 11.87 +/- 0.40 0.068% * 0.0593% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 15.76 +/- 0.37 0.012% * 0.1429% (0.17 10.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 18.11 +/- 0.40 0.005% * 0.0809% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 20.92 +/- 0.83 0.002% * 0.0732% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 251.9: * O T HB ILE 119 - QD1 ILE 119 2.47 +/- 0.29 99.889% * 98.5836% (0.84 10.00 5.44 251.88) = 100.000% kept T HB VAL 108 - QD1 ILE 119 11.95 +/- 0.41 0.010% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 9.24 +/- 0.36 0.044% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.08 +/- 0.44 0.015% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.34 +/- 0.45 0.024% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 12.57 +/- 0.69 0.008% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 13.89 +/- 0.67 0.004% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 14.63 +/- 0.59 0.003% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 17.11 +/- 0.46 0.001% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.33 +/- 0.72 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 18.52 +/- 0.73 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 23.26 +/- 0.79 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 251.9: * T QG2 ILE 119 - QD1 ILE 119 1.95 +/- 0.27 99.865% * 99.7168% (0.97 10.00 5.75 251.88) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.63 +/- 1.18 0.118% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.46 +/- 0.90 0.002% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 12.61 +/- 0.48 0.002% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 9.74 +/- 0.53 0.009% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.50 +/- 0.42 0.003% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 13.08 +/- 0.62 0.002% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.4, residual support = 251.9: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.955% * 99.4466% (0.97 10.00 5.40 251.88) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 9.68 +/- 0.61 0.013% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 10.37 +/- 0.60 0.008% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 8.89 +/- 0.34 0.020% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 14.68 +/- 1.07 0.001% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 15.88 +/- 1.29 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 17.33 +/- 1.13 0.000% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 18.84 +/- 0.74 0.000% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 21.44 +/- 0.69 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 17.45 +/- 0.59 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 22.58 +/- 1.17 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 251.9: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 98.827% * 99.6771% (0.97 10.00 5.00 251.88) = 100.000% kept HD3 LYS+ 112 - QD1 ILE 119 6.09 +/- 1.25 0.394% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 ILE 119 5.47 +/- 0.33 0.385% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 5.52 +/- 0.35 0.367% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 8.93 +/- 0.83 0.025% * 0.0308% (0.30 1.00 0.02 0.59) = 0.000% QB ALA 20 - QD1 ILE 119 13.69 +/- 0.64 0.002% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 18.83 +/- 0.69 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 17.27 +/- 1.47 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.04, residual support = 11.1: * O T QB ALA 120 - HA ALA 120 2.12 +/- 0.01 99.805% * 99.2082% (0.95 10.00 2.04 11.13) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 6.31 +/- 0.41 0.155% * 0.1618% (0.15 10.00 0.02 1.32) = 0.000% HG LEU 67 - HA ALA 120 9.77 +/- 2.03 0.018% * 0.0552% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA ALA 120 10.13 +/- 0.72 0.010% * 0.0992% (0.95 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.55 +/- 0.46 0.007% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.27 +/- 1.15 0.001% * 0.2075% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 13.37 +/- 0.87 0.002% * 0.1046% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 12.64 +/- 1.23 0.003% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 20.14 +/- 0.69 0.000% * 0.0510% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.45 +/- 0.47 0.000% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 2.03, residual support = 11.1: * O T HA ALA 120 - QB ALA 120 2.12 +/- 0.01 96.545% * 85.8764% (0.95 10.00 2.04 11.13) = 99.570% kept HA LYS+ 121 - QB ALA 120 3.88 +/- 0.04 2.620% * 13.6522% (0.72 1.00 4.16 1.32) = 0.429% QB SER 117 - QB ALA 120 4.73 +/- 0.23 0.833% * 0.0353% (0.39 1.00 0.02 6.07) = 0.000% HA LYS+ 65 - QB ALA 120 13.36 +/- 0.53 0.002% * 0.0656% (0.72 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.57 +/- 0.35 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.65 +/- 0.68 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.32 +/- 0.38 0.000% * 0.0590% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.14 +/- 0.43 0.000% * 0.0793% (0.87 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 19.38 +/- 0.54 0.000% * 0.0170% (0.19 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 26.50 +/- 0.96 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.968, support = 8.21, residual support = 315.0: * O T HB2 LYS+ 121 - HA LYS+ 121 2.86 +/- 0.08 62.767% * 91.1605% (1.00 10.00 8.33 320.43) = 96.536% kept T QD LYS+ 65 - HA LYS+ 65 3.24 +/- 0.51 35.899% * 5.7090% (0.06 10.00 4.75 163.32) = 3.458% kept T HB2 LEU 123 - HA LYS+ 121 5.63 +/- 0.40 1.265% * 0.2814% (0.31 10.00 0.02 2.29) = 0.006% T QD LYS+ 102 - HA LYS+ 121 13.84 +/- 1.10 0.005% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.46 +/- 0.76 0.002% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.27 +/- 1.41 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 17.92 +/- 4.04 0.011% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.64 +/- 0.68 0.002% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.49 +/- 0.71 0.003% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.41 +/- 0.82 0.006% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.40 +/- 0.31 0.002% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.04 +/- 1.04 0.013% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.74 +/- 0.30 0.022% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.76 +/- 0.60 0.001% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.13 +/- 0.43 0.001% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.30 +/- 0.66 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 28.01 +/- 2.94 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.38 +/- 0.42 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.56 +/- 0.72 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 27.20 +/- 1.40 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 7.36, residual support = 320.4: * O T HG2 LYS+ 121 - HA LYS+ 121 2.40 +/- 0.61 99.759% * 99.6412% (1.00 10.00 7.36 320.43) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 10.07 +/- 0.22 0.044% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 121 8.56 +/- 0.24 0.131% * 0.0308% (0.31 1.00 0.02 0.59) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 16.77 +/- 1.86 0.007% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 13.06 +/- 0.65 0.008% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.03 +/- 0.81 0.016% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 11.17 +/- 1.20 0.027% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.14 +/- 0.49 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.18 +/- 0.34 0.006% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 21.16 +/- 1.03 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.08 +/- 0.70 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 20.36 +/- 0.83 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.05 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.78, residual support = 320.4: * O T HG3 LYS+ 121 - HA LYS+ 121 3.43 +/- 0.12 98.296% * 99.4380% (1.00 10.00 6.78 320.43) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.38 +/- 0.27 1.058% * 0.0484% (0.49 1.00 0.02 2.29) = 0.001% QD1 ILE 56 - HA LYS+ 121 11.58 +/- 0.42 0.070% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 121 16.32 +/- 0.52 0.009% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 11.26 +/- 0.48 0.084% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.03 +/- 1.22 0.430% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 16.99 +/- 1.37 0.009% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 12.70 +/- 0.32 0.040% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 20.31 +/- 1.44 0.002% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 18.99 +/- 1.42 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.509, support = 7.68, residual support = 302.8: O T HB3 LYS+ 121 - HA LYS+ 121 2.67 +/- 0.27 46.325% * 21.3664% (0.31 10.00 8.24 320.43) = 56.140% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.81 +/- 0.72 8.370% * 69.2258% (1.00 10.00 7.56 320.43) = 32.864% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.78 +/- 0.59 44.079% * 4.3065% (0.06 10.00 5.27 163.32) = 10.767% kept T QD LYS+ 66 - HA LYS+ 65 5.17 +/- 0.80 1.164% * 3.4792% (0.05 10.00 5.74 29.57) = 0.230% T QD LYS+ 66 - HA LYS+ 121 11.81 +/- 1.10 0.007% * 0.5543% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.14 +/- 0.54 0.028% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.18 +/- 0.93 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.70 +/- 0.63 0.006% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.23 +/- 1.94 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.55 +/- 1.05 0.004% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.33 +/- 0.35 0.002% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.70 +/- 0.86 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.27 +/- 0.45 0.005% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.75 +/- 0.89 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.86 +/- 0.54 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 21.99 +/- 0.43 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.93 +/- 0.63 0.001% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.86 +/- 1.26 0.004% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.62 +/- 0.83 0.001% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.46 0.000% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 6.64, residual support = 293.4: * QE LYS+ 121 - HA LYS+ 121 3.90 +/- 1.02 86.127% * 58.1396% (1.00 6.73 320.43) = 89.996% kept HB3 HIS 122 - HA LYS+ 121 5.84 +/- 0.20 13.379% * 41.6039% (0.84 5.77 50.45) = 10.004% kept HB3 HIS 122 - HA LYS+ 65 10.96 +/- 1.30 0.368% * 0.0091% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 15.86 +/- 1.97 0.089% * 0.0108% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 23.98 +/- 0.70 0.003% * 0.1186% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.06 +/- 0.90 0.025% * 0.0074% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 25.79 +/- 0.98 0.002% * 0.0774% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.20 +/- 0.55 0.001% * 0.0266% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.52 +/- 0.75 0.003% * 0.0049% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.21 +/- 0.67 0.003% * 0.0017% (0.01 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.03 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.996, support = 8.29, residual support = 319.0: * O T HA LYS+ 121 - HB2 LYS+ 121 2.86 +/- 0.08 95.496% * 81.8061% (1.00 10.00 8.33 320.43) = 99.556% kept HA ALA 120 - HB2 LYS+ 121 5.46 +/- 0.06 1.979% * 17.5170% (0.76 1.00 5.60 1.32) = 0.442% QB SER 117 - HB2 LYS+ 121 5.34 +/- 0.38 2.468% * 0.0683% (0.84 1.00 0.02 0.02) = 0.002% T HA LYS+ 65 - HB2 LYS+ 121 15.49 +/- 0.71 0.004% * 0.2790% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 10.44 +/- 0.84 0.047% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.84 +/- 0.50 0.003% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.50 +/- 0.84 0.001% * 0.0336% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 23.35 +/- 0.37 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.27 +/- 0.46 0.000% * 0.0774% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 28.25 +/- 1.49 0.000% * 0.0336% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.71, residual support = 320.4: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.93 +/- 0.12 98.927% * 99.7211% (1.00 10.00 7.71 320.43) = 99.999% kept QG2 VAL 107 - HB2 LYS+ 121 7.78 +/- 0.24 0.299% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 6.77 +/- 0.50 0.737% * 0.0308% (0.31 1.00 0.02 0.59) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 11.27 +/- 0.57 0.034% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.37 +/- 0.57 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 19.70 +/- 0.86 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.14, residual support = 320.4: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.80 +/- 0.12 99.703% * 99.0974% (1.00 10.00 7.14 320.43) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.82 +/- 0.30 0.218% * 0.4824% (0.49 10.00 0.02 2.29) = 0.001% QD1 ILE 56 - HB2 LYS+ 121 9.43 +/- 0.48 0.073% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 14.71 +/- 0.60 0.005% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 18.63 +/- 1.29 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.91 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 = 0.648, support = 8.4, residual support = 320.4: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 77.024% * 23.0703% (0.31 10.00 8.87 320.43) = 50.862% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.25 +/- 0.40 22.967% * 74.7463% (1.00 10.00 7.90 320.43) = 49.138% kept T QD LYS+ 66 - HB2 LYS+ 121 11.50 +/- 1.11 0.001% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.66 +/- 0.38 0.005% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.97 +/- 0.87 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.59 +/- 0.62 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.14 +/- 0.55 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.85 +/- 0.38 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.29 +/- 0.92 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.31 +/- 0.39 0.000% * 0.0721% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 7.11, residual support = 303.2: * QE LYS+ 121 - HB2 LYS+ 121 3.58 +/- 0.26 91.410% * 57.7501% (1.00 7.17 320.43) = 93.600% kept HB3 HIS 122 - HB2 LYS+ 121 5.44 +/- 0.30 8.586% * 42.0422% (0.84 6.25 50.45) = 6.400% kept HG2 GLN 30 - HB2 LYS+ 121 22.29 +/- 0.57 0.002% * 0.1106% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 24.03 +/- 0.82 0.001% * 0.0722% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 26.43 +/- 0.58 0.001% * 0.0248% (0.15 0.02 0.02) = 0.000% Distance limit 5.45 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 = 7.36, residual support = 320.4: * O T HA LYS+ 121 - HG2 LYS+ 121 2.40 +/- 0.61 98.368% * 99.1042% (1.00 10.00 7.36 320.43) = 99.999% kept HA ALA 120 - HG2 LYS+ 121 6.54 +/- 0.45 1.261% * 0.0757% (0.76 1.00 0.02 1.32) = 0.001% QB SER 117 - HG2 LYS+ 121 6.66 +/- 0.93 0.306% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 16.77 +/- 1.86 0.006% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 12.44 +/- 1.74 0.054% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.57 +/- 0.58 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 19.27 +/- 1.73 0.002% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 25.72 +/- 1.00 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.15 +/- 0.94 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 29.66 +/- 1.89 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1550 (1.66, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.71, residual support = 320.4: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.93 +/- 0.12 99.526% * 99.4783% (1.00 10.00 7.71 320.43) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.36 +/- 0.67 0.438% * 0.0307% (0.31 1.00 0.02 2.29) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 12.55 +/- 1.00 0.020% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 16.53 +/- 1.58 0.004% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 16.92 +/- 1.71 0.003% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 16.39 +/- 1.03 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.22 +/- 0.72 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 19.23 +/- 1.48 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 19.65 +/- 0.84 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 26.85 +/- 3.28 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 320.4: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.989% * 99.3314% (1.00 10.00 6.31 320.43) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.55 +/- 0.84 0.010% * 0.0483% (0.49 1.00 0.02 2.29) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 11.45 +/- 0.77 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.56 +/- 1.05 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 19.08 +/- 1.33 0.000% * 0.2211% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 0.838, support = 7.28, residual support = 320.4: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.78 +/- 0.23 50.211% * 75.5250% (1.00 10.00 7.14 320.43) = 76.616% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.80 +/- 0.12 49.651% * 23.3106% (0.31 10.00 7.74 320.43) = 23.384% kept T QD LYS+ 66 - HG2 LYS+ 121 12.61 +/- 1.73 0.007% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 7.91 +/- 0.64 0.110% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.84 +/- 0.45 0.003% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 10.96 +/- 1.20 0.015% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 17.51 +/- 1.89 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.23 +/- 1.59 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 20.25 +/- 1.57 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.17 +/- 1.15 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 6.25, residual support = 307.6: * O QE LYS+ 121 - HG2 LYS+ 121 2.60 +/- 0.54 92.849% * 60.5349% (1.00 6.31 320.43) = 95.248% kept HB3 HIS 122 - HG2 LYS+ 121 6.15 +/- 1.53 7.151% * 39.2179% (0.84 4.90 50.45) = 4.752% kept HG2 GLN 30 - HG2 LYS+ 121 23.03 +/- 1.47 0.000% * 0.1317% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 24.46 +/- 1.16 0.000% * 0.0860% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 28.36 +/- 0.98 0.000% * 0.0296% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 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 = 6.78, residual support = 320.4: * O T HA LYS+ 121 - HG3 LYS+ 121 3.43 +/- 0.12 95.565% * 98.4706% (1.00 10.00 6.78 320.43) = 99.997% kept QB SER 117 - HG3 LYS+ 121 6.56 +/- 0.93 2.555% * 0.0822% (0.84 1.00 0.02 0.02) = 0.002% HA ALA 120 - HG3 LYS+ 121 7.54 +/- 0.29 0.930% * 0.0753% (0.76 1.00 0.02 1.32) = 0.001% T HA LYS+ 65 - QD2 LEU 73 11.26 +/- 0.48 0.081% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HB THR 94 - QD2 LEU 73 10.51 +/- 1.51 0.247% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 16.99 +/- 1.37 0.008% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 16.32 +/- 0.52 0.008% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 9.20 +/- 0.76 0.302% * 0.0093% (0.09 1.00 0.02 1.20) = 0.000% HA2 GLY 16 - QD2 LEU 73 10.29 +/- 1.01 0.163% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 12.10 +/- 1.20 0.073% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.36 +/- 0.59 0.008% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.01 +/- 1.15 0.024% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 16.05 +/- 0.84 0.010% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 17.78 +/- 1.38 0.006% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 16.69 +/- 0.56 0.007% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 19.35 +/- 1.42 0.004% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 17.56 +/- 1.60 0.006% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 25.16 +/- 0.44 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 25.37 +/- 0.54 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 28.50 +/- 1.76 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 7.14, residual support = 320.4: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.80 +/- 0.12 97.901% * 98.6953% (1.00 10.00 7.14 320.43) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.44 +/- 0.57 0.166% * 0.3046% (0.31 10.00 0.02 2.29) = 0.001% HD2 LYS+ 74 - QD2 LEU 73 6.39 +/- 0.96 1.668% * 0.0204% (0.21 1.00 0.02 41.97) = 0.000% QD LYS+ 38 - QD2 LEU 73 11.94 +/- 2.53 0.139% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 14.71 +/- 0.60 0.005% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 11.60 +/- 0.98 0.023% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 11.70 +/- 0.67 0.020% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.81 +/- 1.12 0.039% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 16.21 +/- 1.49 0.004% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 73 14.44 +/- 2.08 0.007% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.17 +/- 1.23 0.002% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 14.10 +/- 0.78 0.006% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.48 +/- 0.88 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.11 +/- 0.56 0.003% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 18.54 +/- 0.97 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.36 +/- 1.49 0.007% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.82 +/- 0.38 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.98 +/- 0.83 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 25.53 +/- 3.12 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.59 +/- 1.21 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 320.4: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.883% * 98.9593% (1.00 10.00 6.31 320.43) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 7.28 +/- 0.86 0.026% * 0.0938% (0.09 10.00 0.02 1.41) = 0.000% QB ALA 20 - QD2 LEU 73 5.88 +/- 0.23 0.072% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 8.97 +/- 0.39 0.006% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.16 +/- 0.68 0.006% * 0.0305% (0.31 1.00 0.02 0.59) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 10.06 +/- 0.64 0.003% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.56 +/- 1.05 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 11.27 +/- 0.97 0.002% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 11.15 +/- 0.76 0.002% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 18.81 +/- 1.03 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 13.56 +/- 0.69 0.000% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.12 +/- 0.86 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.625, support = 6.82, residual support = 320.4: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.30 +/- 0.04 77.688% * 23.1874% (0.31 10.00 7.07 320.43) = 54.275% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.89 +/- 0.06 20.200% * 75.1260% (1.00 10.00 6.53 320.43) = 45.723% kept QG2 THR 26 - QD2 LEU 73 4.84 +/- 0.58 1.139% * 0.0247% (0.33 1.00 0.02 0.02) = 0.001% HB2 LYS+ 74 - QD2 LEU 73 5.30 +/- 0.50 0.682% * 0.0196% (0.26 1.00 0.02 41.97) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 7.66 +/- 0.98 0.110% * 0.0507% (0.07 10.00 0.02 41.97) = 0.000% HG LEU 104 - HG3 LYS+ 121 6.96 +/- 0.58 0.123% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 13.17 +/- 1.43 0.003% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 13.04 +/- 0.67 0.003% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 15.05 +/- 1.55 0.001% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 11.47 +/- 0.93 0.006% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 10.55 +/- 1.07 0.011% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 9.14 +/- 0.98 0.025% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.50 +/- 0.95 0.001% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 13.03 +/- 0.67 0.002% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 17.69 +/- 1.34 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.58 +/- 1.13 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 12.19 +/- 0.47 0.004% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 19.56 +/- 0.99 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 20.39 +/- 0.79 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.59 +/- 1.20 0.001% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.992, support = 5.95, residual support = 317.0: * O QE LYS+ 121 - HG3 LYS+ 121 2.77 +/- 0.48 81.133% * 94.4267% (1.00 6.00 320.43) = 98.917% kept HG2 GLN 30 - QD2 LEU 73 4.28 +/- 1.33 18.023% * 4.6428% (0.23 1.26 5.86) = 1.080% kept HB3 HIS 122 - HG3 LYS+ 121 6.60 +/- 1.06 0.695% * 0.2629% (0.84 0.02 50.45) = 0.002% HB3 ASN 28 - QD2 LEU 73 8.62 +/- 0.51 0.117% * 0.0481% (0.15 0.02 3.21) = 0.000% HB3 HIS 122 - QD2 LEU 73 12.83 +/- 0.64 0.012% * 0.0897% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.06 +/- 2.14 0.009% * 0.1073% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.15 +/- 1.42 0.010% * 0.0166% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 22.21 +/- 1.15 0.000% * 0.2162% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 23.31 +/- 1.05 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 27.34 +/- 0.60 0.000% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1561 (3.94, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.989, support = 7.54, residual support = 317.1: * T HA LYS+ 121 - HD2 LYS+ 121 3.81 +/- 0.72 54.089% * 94.0516% (1.00 10.00 7.56 320.43) = 98.853% kept T HA LYS+ 65 - QD LYS+ 66 5.17 +/- 0.80 13.734% * 3.9893% (0.04 10.00 5.74 29.57) = 1.065% kept T HA ALA 120 - HD2 LYS+ 121 6.31 +/- 0.41 3.067% * 0.7188% (0.76 10.00 0.02 1.32) = 0.043% QB SER 117 - HD2 LYS+ 121 4.83 +/- 1.67 25.013% * 0.0786% (0.84 1.00 0.02 0.02) = 0.038% HA PHE 60 - HD2 LYS+ 121 10.93 +/- 1.91 0.645% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 11.81 +/- 1.10 0.107% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 16.23 +/- 1.94 0.033% * 0.3208% (0.34 10.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 8.46 +/- 1.07 0.964% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 10.50 +/- 1.22 0.307% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 12.55 +/- 1.05 0.053% * 0.0500% (0.05 10.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.81 +/- 0.94 0.192% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 8.51 +/- 0.72 0.637% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 8.62 +/- 1.15 0.623% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.80 +/- 0.71 0.021% * 0.0932% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.52 +/- 1.00 0.328% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.91 +/- 0.84 0.063% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 12.87 +/- 1.03 0.056% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.70 +/- 0.86 0.003% * 0.1467% (0.16 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.26 +/- 2.02 0.011% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 23.37 +/- 0.78 0.002% * 0.0932% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 24.34 +/- 1.04 0.002% * 0.0890% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 14.67 +/- 1.26 0.022% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 18.00 +/- 0.97 0.008% * 0.0123% (0.13 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 18.78 +/- 1.12 0.005% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 19.57 +/- 0.76 0.004% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 20.10 +/- 1.20 0.003% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 19.08 +/- 1.10 0.006% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 28.12 +/- 1.87 0.001% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 21.42 +/- 1.22 0.002% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 28.49 +/- 1.02 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.955, support = 7.67, residual support = 313.3: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.25 +/- 0.40 22.932% * 94.1836% (1.00 10.00 7.90 320.43) = 94.980% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 76.806% * 1.4860% (0.09 1.00 3.34 178.31) = 5.019% kept T QD LYS+ 65 - QD LYS+ 66 5.22 +/- 0.81 0.178% * 0.1169% (0.12 10.00 0.02 29.57) = 0.001% HB2 LEU 123 - HD2 LYS+ 121 7.63 +/- 0.47 0.012% * 0.0291% (0.31 1.00 0.02 2.29) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.29 +/- 0.88 0.051% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.65 +/- 1.05 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.37 +/- 1.27 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 16.18 +/- 1.80 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 11.50 +/- 1.11 0.001% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 17.78 +/- 2.28 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 13.97 +/- 0.96 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 17.79 +/- 1.85 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 8.02 +/- 1.01 0.013% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 17.37 +/- 2.95 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 21.14 +/- 3.72 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 10.92 +/- 1.41 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 18.29 +/- 0.92 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 14.69 +/- 0.93 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 10.58 +/- 0.93 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 17.34 +/- 0.74 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 16.05 +/- 1.65 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.03 +/- 1.30 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 19.91 +/- 0.66 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 19.93 +/- 1.15 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 22.10 +/- 0.88 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.23 +/- 1.31 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 25.26 +/- 3.36 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.04 +/- 1.26 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 20.31 +/- 1.08 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 26.57 +/- 1.46 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 7.14, residual support = 320.4: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.78 +/- 0.23 96.379% * 99.3656% (1.00 10.00 7.14 320.43) = 99.999% kept QB ALA 20 - HD3 LYS+ 74 5.78 +/- 0.92 2.203% * 0.0124% (0.12 1.00 0.02 8.18) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 7.70 +/- 0.37 0.231% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 7.36 +/- 0.99 0.347% * 0.0307% (0.31 1.00 0.02 0.59) = 0.000% HG13 ILE 119 - QD LYS+ 66 7.69 +/- 1.43 0.735% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 12.61 +/- 1.73 0.013% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 11.34 +/- 0.81 0.022% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 11.06 +/- 1.04 0.030% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 11.97 +/- 1.00 0.019% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.23 +/- 1.59 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 19.74 +/- 1.77 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.50 +/- 0.91 0.006% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 14.13 +/- 1.03 0.006% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 20.03 +/- 1.68 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 17.25 +/- 0.81 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 17.16 +/- 0.86 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.34 +/- 0.95 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 20.91 +/- 0.69 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.04 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.53, residual support = 320.4: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.89 +/- 0.06 83.934% * 99.1222% (1.00 10.00 6.53 320.43) = 99.998% kept QD2 LEU 123 - QD LYS+ 66 4.40 +/- 1.12 15.244% * 0.0060% (0.06 1.00 0.02 0.02) = 0.001% T QD2 LEU 73 - HD3 LYS+ 74 7.66 +/- 0.98 0.450% * 0.0527% (0.05 10.00 0.02 41.97) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.54 +/- 0.58 0.149% * 0.0482% (0.49 1.00 0.02 2.29) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 9.49 +/- 0.60 0.075% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 15.05 +/- 1.55 0.006% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 13.17 +/- 1.43 0.011% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.75 +/- 0.86 0.069% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 13.04 +/- 0.67 0.011% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 10.72 +/- 1.02 0.040% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.58 +/- 1.13 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 18.96 +/- 1.59 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 16.05 +/- 1.38 0.003% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 15.01 +/- 1.02 0.005% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 19.74 +/- 1.18 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 6.45, residual support = 317.5: * O QE LYS+ 121 - HD2 LYS+ 121 2.26 +/- 0.10 98.162% * 60.2015% (1.00 1.00 6.46 320.43) = 98.928% kept HB3 HIS 122 - HD2 LYS+ 121 6.43 +/- 1.50 1.689% * 37.9207% (0.84 1.00 4.87 50.45) = 1.072% kept HB3 HIS 122 - QD LYS+ 66 7.72 +/- 1.57 0.132% * 0.0193% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.27 +/- 0.53 0.003% * 0.1996% (0.11 10.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 22.73 +/- 2.07 0.000% * 1.2796% (0.69 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 12.24 +/- 1.40 0.005% * 0.0232% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.32 +/- 0.88 0.000% * 0.1591% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.83 +/- 1.19 0.006% * 0.0045% (0.02 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 17.92 +/- 2.14 0.001% * 0.0291% (0.16 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 16.63 +/- 0.84 0.001% * 0.0243% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 24.28 +/- 1.73 0.000% * 0.0835% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.89 +/- 0.64 0.000% * 0.0130% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 26.45 +/- 1.19 0.000% * 0.0287% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.25 +/- 0.73 0.000% * 0.0104% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 24.36 +/- 1.24 0.000% * 0.0036% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 HIS 122 - HA HIS 122 2.48 +/- 0.06 99.998% * 99.8210% (1.00 10.00 3.44 73.46) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.38 +/- 0.33 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.34 +/- 0.71 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.998, support = 3.63, residual support = 73.2: * O T HB3 HIS 122 - HA HIS 122 2.93 +/- 0.23 92.829% * 87.6909% (1.00 10.00 3.64 73.46) = 98.935% kept QE LYS+ 121 - HA HIS 122 6.31 +/- 1.55 7.169% * 12.2278% (0.84 1.00 3.34 50.45) = 1.065% kept HG2 GLN 30 - HA HIS 122 20.89 +/- 0.72 0.001% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 23.60 +/- 0.88 0.000% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.56 +/- 0.66 0.000% * 0.0361% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA HIS 122 - HB2 HIS 122 2.48 +/- 0.06 99.986% * 99.8702% (1.00 10.00 3.44 73.46) = 100.000% kept HA VAL 41 - HB2 HIS 122 11.26 +/- 0.99 0.013% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 18.16 +/- 0.67 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 22.59 +/- 0.68 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.21, residual support = 73.5: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.853% * 99.8240% (1.00 10.00 4.21 73.46) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 7.67 +/- 1.71 0.147% * 0.0834% (0.84 1.00 0.02 50.45) = 0.000% HG2 GLN 30 - HB2 HIS 122 19.30 +/- 0.67 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 22.68 +/- 1.02 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 27.21 +/- 0.72 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 73.5: * O T HA HIS 122 - HB3 HIS 122 2.93 +/- 0.23 99.971% * 99.8702% (1.00 10.00 3.64 73.46) = 100.000% kept HA VAL 41 - HB3 HIS 122 11.86 +/- 1.04 0.026% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 17.57 +/- 0.60 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 21.50 +/- 0.59 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.21, residual support = 73.5: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 4.21 73.46) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.55 +/- 0.54 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 18.04 +/- 0.71 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 204.2: * O T HB2 LEU 123 - HA LEU 123 3.01 +/- 0.02 99.530% * 98.5720% (1.00 10.00 6.10 204.24) = 99.999% kept T QD LYS+ 99 - HA LEU 123 9.97 +/- 0.99 0.098% * 0.4052% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LEU 123 7.85 +/- 0.40 0.337% * 0.0304% (0.31 1.00 0.02 2.29) = 0.000% T QD LYS+ 106 - HA LEU 123 16.32 +/- 0.71 0.004% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 12.58 +/- 0.85 0.021% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 17.15 +/- 2.23 0.005% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 17.69 +/- 0.86 0.003% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.31 +/- 0.73 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 20.58 +/- 1.05 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 22.12 +/- 0.82 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 25.09 +/- 1.11 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 30.79 +/- 2.55 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 5.82, residual support = 204.2: * O T HB3 LEU 123 - HA LEU 123 2.51 +/- 0.07 99.997% * 99.6484% (1.00 10.00 5.82 204.24) = 100.000% kept QB ALA 57 - HA LEU 123 15.79 +/- 0.82 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 19.94 +/- 1.92 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 19.35 +/- 1.09 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 21.06 +/- 0.73 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 23.93 +/- 1.34 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 204.2: * O T HG LEU 123 - HA LEU 123 3.38 +/- 0.65 89.792% * 98.6685% (0.69 10.00 5.34 204.24) = 99.997% kept QB LYS+ 66 - HA LEU 123 5.61 +/- 0.81 9.841% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HG3 PRO 68 - HA LEU 123 10.43 +/- 1.62 0.243% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 123 11.45 +/- 0.67 0.082% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.25 +/- 0.89 0.005% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 15.43 +/- 0.66 0.013% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 18.41 +/- 0.79 0.005% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 17.75 +/- 0.92 0.006% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 19.98 +/- 1.36 0.003% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 17.11 +/- 1.20 0.008% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 23.46 +/- 1.20 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 23.78 +/- 1.26 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 30.94 +/- 1.39 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 31.92 +/- 1.02 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.25 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.2: * T QD1 LEU 123 - HA LEU 123 2.41 +/- 0.67 99.424% * 99.6081% (1.00 10.00 5.97 204.24) = 100.000% kept QG1 VAL 70 - HA LEU 123 7.76 +/- 0.90 0.400% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 9.20 +/- 1.12 0.130% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 11.13 +/- 0.82 0.036% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 14.96 +/- 1.60 0.006% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 15.14 +/- 0.86 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 4 structures by 0.19 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 204.2: * T QD2 LEU 123 - HA LEU 123 2.88 +/- 0.26 99.836% * 99.9316% (1.00 10.00 4.75 204.24) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.10 +/- 0.79 0.124% * 0.0486% (0.49 1.00 0.02 2.29) = 0.000% HB3 LEU 104 - HA LEU 123 11.13 +/- 0.82 0.039% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.16 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 204.2: * O T HA LEU 123 - HB2 LEU 123 3.01 +/- 0.02 99.951% * 98.7431% (1.00 10.00 6.10 204.24) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 14.91 +/- 1.09 0.008% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 14.84 +/- 0.91 0.008% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 13.55 +/- 0.75 0.013% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.14 +/- 1.12 0.011% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 15.11 +/- 1.12 0.007% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 22.13 +/- 1.52 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 19.94 +/- 0.99 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 25.09 +/- 1.92 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 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 = 5.48, residual support = 204.2: * O T HG LEU 123 - HB2 LEU 123 2.41 +/- 0.29 99.622% * 97.8726% (0.69 10.00 5.48 204.24) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 6.71 +/- 0.76 0.337% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 12.84 +/- 1.82 0.018% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 10.87 +/- 0.41 0.016% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.84 +/- 0.43 0.002% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 18.17 +/- 1.20 0.001% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.43 +/- 0.54 0.001% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 17.95 +/- 0.67 0.001% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 21.57 +/- 1.27 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 16.96 +/- 0.83 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 22.43 +/- 1.21 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 22.35 +/- 1.48 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 30.83 +/- 1.12 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 30.64 +/- 1.52 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.04 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 204.2: * O T QD1 LEU 123 - HB2 LEU 123 2.62 +/- 0.35 99.832% * 99.6081% (1.00 10.00 6.01 204.24) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 9.31 +/- 0.89 0.067% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 9.57 +/- 1.20 0.076% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 11.28 +/- 0.67 0.019% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 15.54 +/- 1.42 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 16.34 +/- 0.84 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 4.85, residual support = 204.2: * O T QD2 LEU 123 - HB2 LEU 123 3.00 +/- 0.07 99.731% * 99.4960% (1.00 10.00 4.85 204.24) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.44 +/- 0.57 0.232% * 0.4843% (0.49 10.00 0.02 2.29) = 0.001% HB3 LEU 104 - HB2 LEU 123 11.28 +/- 0.67 0.037% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.09 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 204.2: * O T HA LEU 123 - HG LEU 123 3.38 +/- 0.65 99.772% * 99.5102% (0.69 10.00 5.34 204.24) = 100.000% kept HA ILE 56 - HG LEU 123 13.47 +/- 1.12 0.048% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 12.27 +/- 1.11 0.088% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 123 13.45 +/- 0.93 0.045% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 14.99 +/- 1.24 0.018% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 14.91 +/- 1.35 0.020% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 21.91 +/- 1.85 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 18.58 +/- 1.42 0.005% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 23.83 +/- 2.09 0.001% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.32 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 = 5.48, residual support = 204.2: * O T HB2 LEU 123 - HG LEU 123 2.41 +/- 0.29 99.824% * 96.6014% (0.69 10.00 5.48 204.24) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.29 +/- 0.66 0.144% * 0.0298% (0.21 1.00 0.02 2.29) = 0.000% T QD LYS+ 65 - HG LEU 123 11.58 +/- 0.99 0.012% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 11.69 +/- 1.04 0.016% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 18.77 +/- 0.97 0.001% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.95 +/- 1.33 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 19.73 +/- 1.26 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.70 +/- 0.94 0.002% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 18.90 +/- 2.63 0.001% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 20.07 +/- 1.42 0.000% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 23.09 +/- 1.51 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 29.43 +/- 2.22 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.03 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.24, residual support = 204.2: * O T HB3 LEU 123 - HG LEU 123 2.76 +/- 0.10 99.989% * 97.8109% (0.69 10.00 5.24 204.24) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 18.83 +/- 1.00 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 20.79 +/- 1.93 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 13.75 +/- 0.92 0.007% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 21.20 +/- 1.54 0.001% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 18.01 +/- 1.30 0.002% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.01 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 204.2: * O T QD1 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.898% * 99.6081% (0.69 10.00 5.62 204.24) = 100.000% kept QG1 VAL 70 - HG LEU 123 8.64 +/- 1.10 0.036% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 8.14 +/- 1.40 0.060% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 11.96 +/- 0.71 0.003% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 14.13 +/- 1.45 0.001% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 15.50 +/- 1.13 0.001% * 0.0996% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 204.2: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.980% * 99.9316% (0.69 10.00 4.44 204.24) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.27 +/- 0.64 0.016% * 0.0486% (0.33 1.00 0.02 2.29) = 0.000% HB3 LEU 104 - HG LEU 123 11.96 +/- 0.71 0.003% * 0.0198% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.2: * T HA LEU 123 - QD1 LEU 123 2.41 +/- 0.67 99.810% * 99.5102% (1.00 10.00 5.97 204.24) = 100.000% kept HA ILE 56 - QD1 LEU 123 11.16 +/- 0.74 0.035% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.10 +/- 0.98 0.068% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.35 +/- 1.00 0.022% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 11.66 +/- 0.67 0.036% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 11.23 +/- 1.15 0.021% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 17.05 +/- 1.54 0.002% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.41 +/- 1.37 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 18.87 +/- 2.06 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 204.2: * O T HB2 LEU 123 - QD1 LEU 123 2.62 +/- 0.35 98.224% * 99.3293% (1.00 10.00 6.01 204.24) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.54 +/- 0.29 1.546% * 0.0307% (0.31 1.00 0.02 2.29) = 0.000% QD LYS+ 99 - QD1 LEU 123 8.80 +/- 0.83 0.111% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.24 +/- 1.09 0.085% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 14.72 +/- 2.26 0.010% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.60 +/- 0.70 0.011% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 14.81 +/- 0.64 0.004% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 15.12 +/- 0.81 0.003% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.24 +/- 0.84 0.002% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 15.72 +/- 1.23 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 18.90 +/- 0.89 0.001% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 23.88 +/- 1.99 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.10 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 204.2: * O T HB3 LEU 123 - QD1 LEU 123 3.07 +/- 0.05 99.932% * 99.6484% (1.00 10.00 5.86 204.24) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.29 +/- 0.73 0.043% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 14.24 +/- 1.11 0.011% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 16.26 +/- 1.60 0.006% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.79 +/- 0.59 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 17.68 +/- 1.26 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.41 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 204.2: * O T HG LEU 123 - QD1 LEU 123 2.12 +/- 0.01 91.534% * 98.8924% (0.69 10.00 5.62 204.24) = 99.998% kept QB LYS+ 66 - QD1 LEU 123 3.65 +/- 1.15 8.404% * 0.0222% (0.15 1.00 0.02 0.02) = 0.002% HG3 PRO 68 - QD1 LEU 123 8.93 +/- 1.27 0.030% * 0.1329% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 8.60 +/- 0.41 0.022% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.67 +/- 0.55 0.003% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 14.76 +/- 0.59 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 14.06 +/- 0.79 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 13.61 +/- 1.18 0.002% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 16.28 +/- 1.39 0.001% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 12.97 +/- 0.68 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 17.28 +/- 0.95 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 17.59 +/- 1.16 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 24.47 +/- 0.88 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 24.11 +/- 1.35 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 204.2: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.01 99.896% * 99.7540% (1.00 10.00 4.92 204.24) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.08 +/- 0.64 0.087% * 0.0486% (0.49 1.00 0.02 2.29) = 0.000% T HB3 LEU 104 - QD1 LEU 123 9.08 +/- 0.57 0.017% * 0.1974% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 204.2: * T HA LEU 123 - QD2 LEU 123 2.88 +/- 0.26 99.856% * 99.5102% (1.00 10.00 4.75 204.24) = 100.000% kept HA PRO 58 - QD2 LEU 123 10.39 +/- 1.24 0.070% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 12.14 +/- 1.02 0.023% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 13.46 +/- 1.01 0.012% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 12.51 +/- 0.56 0.017% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 13.22 +/- 1.16 0.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 15.25 +/- 1.24 0.006% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 18.93 +/- 1.62 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 19.37 +/- 2.27 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.07 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 204.2: * O T HB2 LEU 123 - QD2 LEU 123 3.00 +/- 0.07 99.380% * 99.0560% (1.00 10.00 4.85 204.24) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.82 +/- 0.30 0.332% * 0.3057% (0.31 10.00 0.02 2.29) = 0.001% QD LYS+ 65 - QD2 LEU 123 8.98 +/- 1.15 0.192% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 10.52 +/- 0.83 0.063% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 16.14 +/- 2.39 0.010% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.61 +/- 0.77 0.008% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.42 +/- 0.91 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 16.81 +/- 0.72 0.003% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 17.54 +/- 1.13 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 17.47 +/- 1.34 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 20.56 +/- 1.25 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 25.74 +/- 1.80 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 4.55, residual support = 204.2: * O T HB3 LEU 123 - QD2 LEU 123 2.16 +/- 0.05 99.993% * 99.6484% (1.00 10.00 4.55 204.24) = 100.000% kept QB ALA 57 - QD2 LEU 123 11.79 +/- 0.99 0.005% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 15.55 +/- 1.39 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 17.54 +/- 1.74 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.20 +/- 0.57 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 18.14 +/- 1.45 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 204.2: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 89.695% * 98.6685% (0.69 10.00 4.44 204.24) = 99.997% kept QB LYS+ 66 - QD2 LEU 123 3.73 +/- 1.06 10.265% * 0.0222% (0.15 1.00 0.02 0.02) = 0.003% HG3 PRO 68 - QD2 LEU 123 9.08 +/- 1.49 0.030% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 10.99 +/- 0.38 0.005% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 14.13 +/- 0.97 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.70 +/- 0.60 0.001% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 17.14 +/- 0.53 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 17.78 +/- 1.34 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 17.68 +/- 1.41 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 16.43 +/- 0.74 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 15.72 +/- 1.20 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 18.71 +/- 1.46 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 25.86 +/- 1.22 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 25.54 +/- 1.68 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 204.2: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.01 99.824% * 99.6081% (1.00 10.00 4.92 204.24) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 7.50 +/- 0.95 0.068% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 7.49 +/- 1.26 0.098% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.41 +/- 0.51 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 12.01 +/- 1.30 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 13.34 +/- 1.06 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.1, residual support = 9.77: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.494% * 95.4924% (1.00 10.00 1.10 9.77) = 100.000% kept T HB2 LEU 31 - HA ALA 34 7.97 +/- 0.24 0.037% * 0.1297% (0.07 10.00 0.02 6.03) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.08 +/- 0.97 0.422% * 0.0045% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 13.85 +/- 1.66 0.003% * 0.1552% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 10.03 +/- 1.32 0.013% * 0.0196% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 9.42 +/- 0.72 0.015% * 0.0062% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 14.36 +/- 1.54 0.001% * 0.0534% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 18.37 +/- 1.42 0.000% * 0.2004% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 18.35 +/- 1.27 0.000% * 0.1697% (0.98 1.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 26.08 +/- 1.71 0.000% * 1.1198% (0.65 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.64 +/- 1.02 0.008% * 0.0035% (0.02 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 29.29 +/- 1.36 0.000% * 1.5979% (0.92 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.68 +/- 1.57 0.000% * 0.1671% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 17.33 +/- 0.83 0.000% * 0.0590% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.25 +/- 0.80 0.001% * 0.0180% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.58 +/- 0.82 0.001% * 0.0193% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 22.22 +/- 1.14 0.000% * 0.1552% (0.90 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 23.06 +/- 1.41 0.000% * 0.1850% (0.11 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 21.05 +/- 1.11 0.000% * 0.0980% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 19.27 +/- 1.05 0.000% * 0.0432% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 19.02 +/- 1.67 0.000% * 0.0343% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.87 +/- 1.31 0.002% * 0.0040% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 22.20 +/- 1.72 0.000% * 0.0385% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 22.92 +/- 1.83 0.000% * 0.0303% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 17.36 +/- 0.36 0.000% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 21.81 +/- 3.13 0.000% * 0.0160% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 22.02 +/- 0.71 0.000% * 0.0180% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 32.05 +/- 3.05 0.000% * 0.1386% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.17 +/- 0.72 0.000% * 0.0113% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 27.62 +/- 0.67 0.000% * 0.0050% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 61.60 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 61.60 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.1, residual support = 9.77: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.995% * 97.9148% (1.00 10.00 1.10 9.77) = 100.000% kept HA LEU 115 - QB ALA 124 11.52 +/- 0.75 0.004% * 0.0864% (0.49 1.00 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 124 18.37 +/- 1.42 0.000% * 0.6054% (0.34 10.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 23.25 +/- 1.29 0.000% * 0.9338% (0.53 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 20.25 +/- 0.94 0.000% * 0.1740% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 17.37 +/- 1.15 0.000% * 0.0351% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 22.20 +/- 1.47 0.000% * 0.1148% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 29.63 +/- 1.35 0.000% * 0.1356% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 204.2: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 6.01 204.24) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 18.95 +/- 0.73 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 21.61 +/- 1.85 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 19.60 +/- 1.00 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.21 +/- 0.83 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 22.82 +/- 1.43 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.01, residual support = 204.2: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.989% * 96.4170% (0.99 10.00 6.01 204.24) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 8.32 +/- 0.27 0.009% * 0.0365% (0.38 1.00 0.02 2.29) = 0.000% T QD LYS+ 65 - HB3 LEU 123 12.91 +/- 1.12 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 19.12 +/- 0.92 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 19.11 +/- 2.30 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.65 +/- 1.06 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 11.81 +/- 0.96 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 16.97 +/- 0.85 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 22.05 +/- 1.02 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 31.59 +/- 2.36 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 22.02 +/- 1.22 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 25.32 +/- 1.25 0.000% * 0.0706% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 204.2: * O T QD1 LEU 123 - HB3 LEU 123 3.07 +/- 0.05 99.718% * 99.6081% (1.00 10.00 5.86 204.24) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 9.47 +/- 1.03 0.148% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 10.21 +/- 1.27 0.101% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.54 +/- 0.72 0.023% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 15.84 +/- 1.58 0.007% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 16.69 +/- 0.97 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.13 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 204.2: * O T QD2 LEU 123 - HB3 LEU 123 2.16 +/- 0.05 99.985% * 99.9316% (1.00 10.00 4.55 204.24) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.95 +/- 0.63 0.012% * 0.0486% (0.49 1.00 0.02 2.29) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.54 +/- 0.72 0.003% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 5.24, residual support = 204.2: * O T HG LEU 123 - HB3 LEU 123 2.76 +/- 0.10 98.690% * 95.7694% (0.69 10.00 5.24 204.24) = 99.999% kept T HG3 PRO 68 - HB3 LEU 123 12.10 +/- 1.95 0.036% * 1.2870% (0.92 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 123 6.32 +/- 0.91 1.254% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 12.39 +/- 0.45 0.013% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 21.82 +/- 1.45 0.000% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 23.09 +/- 1.35 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.18 +/- 0.48 0.002% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 19.78 +/- 0.60 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 19.22 +/- 0.76 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 18.99 +/- 1.25 0.001% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.06 +/- 0.91 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 23.49 +/- 1.51 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 32.03 +/- 1.19 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 31.59 +/- 1.63 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 204.2: * O T HA LEU 123 - HB3 LEU 123 2.51 +/- 0.07 99.988% * 99.5102% (1.00 10.00 5.82 204.24) = 100.000% kept HA LYS+ 99 - HB3 LEU 123 15.66 +/- 1.19 0.002% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 15.83 +/- 0.99 0.002% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 14.51 +/- 1.28 0.003% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB3 LEU 123 14.92 +/- 0.68 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 15.71 +/- 1.23 0.002% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 22.63 +/- 1.62 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 19.73 +/- 1.19 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 24.63 +/- 2.27 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.53, residual support = 320.4: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 98.296% * 98.3174% (1.00 5.53 320.43) = 99.998% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.71 +/- 0.45 1.689% * 0.1097% (0.31 0.02 320.43) = 0.002% HG LEU 104 - HD3 LYS+ 121 8.65 +/- 1.24 0.011% * 0.1097% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 13.39 +/- 1.66 0.001% * 0.2846% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 12.10 +/- 1.77 0.002% * 0.0622% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 11.66 +/- 0.92 0.001% * 0.0791% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.91 +/- 2.08 0.000% * 0.3523% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 19.76 +/- 2.07 0.000% * 0.2716% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 20.93 +/- 1.66 0.000% * 0.3430% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 19.50 +/- 1.97 0.000% * 0.0703% (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 = 320.4: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.74 +/- 0.28 99.509% * 99.1172% (1.00 6.28 320.43) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.07 +/- 0.70 0.226% * 0.2913% (0.92 0.02 0.02) = 0.001% HG13 ILE 119 - HD3 LYS+ 121 8.62 +/- 1.23 0.218% * 0.0974% (0.31 0.02 0.59) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 10.74 +/- 1.14 0.045% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 20.39 +/- 1.79 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.93 +/- 1.65 0.001% * 0.0877% (0.28 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 320.4: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.54 +/- 0.31 99.896% * 98.9917% (1.00 10.00 5.98 320.43) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 10.18 +/- 0.86 0.036% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.58 +/- 0.76 0.064% * 0.0482% (0.49 1.00 0.02 2.29) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 15.47 +/- 1.49 0.003% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 18.95 +/- 1.57 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 320.4: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.00 +/- 0.40 99.667% * 97.8579% (1.00 1.00 7.08 320.43) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.70 +/- 0.75 0.279% * 0.0854% (0.31 1.00 0.02 2.29) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 13.94 +/- 1.22 0.013% * 0.7689% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 12.76 +/- 1.15 0.024% * 0.1455% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 17.35 +/- 1.87 0.004% * 0.2759% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.71 +/- 1.94 0.003% * 0.2480% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 15.57 +/- 1.04 0.006% * 0.0854% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 18.59 +/- 1.95 0.002% * 0.1677% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 17.87 +/- 1.12 0.002% * 0.0943% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 25.24 +/- 3.55 0.000% * 0.2711% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 5.84, residual support = 314.0: * O QE LYS+ 121 - HD3 LYS+ 121 2.43 +/- 0.13 96.056% * 62.4491% (1.00 5.88 320.43) = 97.608% kept HB3 HIS 122 - HD3 LYS+ 121 7.44 +/- 1.72 3.944% * 37.2768% (0.84 4.20 50.45) = 2.392% kept HG2 GLN 30 - HD3 LYS+ 121 23.11 +/- 1.98 0.000% * 0.1460% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 24.19 +/- 1.76 0.000% * 0.0953% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 26.90 +/- 1.38 0.000% * 0.0328% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 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 = 6.73, residual support = 320.3: * T HA LYS+ 121 - HD3 LYS+ 121 4.17 +/- 0.57 66.023% * 99.1042% (1.00 10.00 6.73 320.43) = 99.958% kept QB SER 117 - HD3 LYS+ 121 5.08 +/- 1.43 30.923% * 0.0828% (0.84 1.00 0.02 0.02) = 0.039% HA ALA 120 - HD3 LYS+ 121 7.46 +/- 0.59 2.510% * 0.0757% (0.76 1.00 0.02 1.32) = 0.003% HA PHE 60 - HD3 LYS+ 121 12.04 +/- 1.98 0.457% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 121 17.47 +/- 1.99 0.033% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 15.95 +/- 1.05 0.036% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 20.27 +/- 2.02 0.012% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 24.16 +/- 1.04 0.003% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 24.86 +/- 1.15 0.002% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 28.11 +/- 2.07 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 7.74, residual support = 320.4: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.80 +/- 0.12 99.637% * 99.7211% (0.84 10.00 7.74 320.43) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.70 +/- 0.27 0.113% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 7.93 +/- 0.51 0.212% * 0.0308% (0.26 1.00 0.02 0.59) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 10.66 +/- 0.85 0.037% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.50 +/- 0.60 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 18.90 +/- 1.36 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.07, residual support = 320.4: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.30 +/- 0.04 99.937% * 99.5295% (0.84 10.00 7.07 320.43) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.26 +/- 0.30 0.049% * 0.0484% (0.41 1.00 0.02 2.29) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 10.46 +/- 0.55 0.012% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.50 +/- 0.95 0.002% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 17.97 +/- 1.77 0.001% * 0.0222% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 8.87, residual support = 320.4: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.976% * 97.1314% (0.84 10.00 8.87 320.43) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 7.18 +/- 0.23 0.022% * 0.0300% (0.26 1.00 0.02 2.29) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 12.47 +/- 1.12 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 15.98 +/- 0.70 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 16.27 +/- 1.49 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.58 +/- 0.95 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.32 +/- 0.48 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 17.76 +/- 0.88 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.36 +/- 0.51 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 25.57 +/- 2.92 0.000% * 0.0952% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.816, support = 6.77, residual support = 282.8: * QE LYS+ 121 - HB3 LYS+ 121 4.04 +/- 0.41 79.293% * 60.9216% (0.84 1.00 7.02 320.43) = 86.066% kept HB3 HIS 122 - HB3 LYS+ 121 5.37 +/- 0.71 20.700% * 37.7812% (0.70 1.00 5.21 50.45) = 13.934% kept T HG2 GLN 30 - HB3 LYS+ 121 21.84 +/- 1.12 0.004% * 1.1926% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 23.41 +/- 1.33 0.002% * 0.0778% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.00 +/- 0.72 0.001% * 0.0268% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.24, residual support = 320.4: * O T HA LYS+ 121 - HB3 LYS+ 121 2.67 +/- 0.27 98.735% * 99.1042% (0.84 10.00 8.24 320.43) = 99.999% kept HA ALA 120 - HB3 LYS+ 121 6.28 +/- 0.13 0.683% * 0.0757% (0.64 1.00 0.02 1.32) = 0.001% QB SER 117 - HB3 LYS+ 121 6.47 +/- 0.62 0.548% * 0.0828% (0.70 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.75 +/- 0.89 0.003% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 11.07 +/- 0.93 0.027% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.29 +/- 0.76 0.002% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 18.31 +/- 1.20 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 24.48 +/- 0.42 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 24.92 +/- 0.55 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 28.57 +/- 1.61 0.000% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.8, support = 8.69, residual support = 320.4: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 77.025% * 55.3563% (0.84 10.00 8.87 320.43) = 81.239% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.25 +/- 0.40 22.967% * 42.8727% (0.65 10.00 7.90 320.43) = 18.761% kept T QD LYS+ 66 - HB2 LYS+ 121 11.50 +/- 1.11 0.001% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 8.66 +/- 0.38 0.005% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 15.97 +/- 0.87 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 11.85 +/- 0.38 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.29 +/- 0.92 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.59 +/- 0.62 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.31 +/- 0.39 0.000% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.784, support = 8.05, residual support = 314.6: * O T HB3 LYS+ 121 - HA LYS+ 121 2.67 +/- 0.27 46.331% * 52.0655% (0.84 10.00 8.24 320.43) = 84.585% kept T HD2 LYS+ 121 - HA LYS+ 121 3.81 +/- 0.72 8.371% * 40.3240% (0.65 10.00 7.56 320.43) = 11.837% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.78 +/- 0.59 44.083% * 2.2150% (0.04 10.00 5.27 163.32) = 3.424% kept T QD LYS+ 66 - HA LYS+ 65 5.17 +/- 0.80 1.164% * 3.7757% (0.06 10.00 5.74 29.57) = 0.154% T QD LYS+ 66 - HA LYS+ 121 11.81 +/- 1.10 0.007% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 9.14 +/- 0.54 0.028% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.18 +/- 0.93 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.55 +/- 1.05 0.004% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.70 +/- 0.86 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.33 +/- 0.35 0.002% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.75 +/- 0.89 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.23 +/- 1.94 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.27 +/- 0.45 0.005% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 21.99 +/- 0.43 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.86 +/- 0.54 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.93 +/- 0.63 0.001% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.62 +/- 0.83 0.001% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.46 0.000% * 0.0028% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.949, support = 6.66, residual support = 312.4: * T HD3 LYS+ 121 - HA LYS+ 121 4.17 +/- 0.57 18.279% * 97.6597% (1.00 10.00 6.73 320.43) = 94.865% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.90 +/- 0.61 79.658% * 1.2130% (0.01 10.00 5.27 163.32) = 5.135% kept QB ALA 61 - HA LYS+ 65 6.03 +/- 0.37 1.369% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 12.38 +/- 0.49 0.018% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 11.59 +/- 1.11 0.033% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 7.11 +/- 0.49 0.502% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.54 +/- 0.76 0.002% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.14 +/- 0.71 0.014% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.42 +/- 0.25 0.005% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.35 +/- 0.39 0.008% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.47 +/- 1.99 0.003% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.28 +/- 1.20 0.001% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.26 +/- 0.92 0.034% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.81 +/- 0.52 0.009% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.40 +/- 0.47 0.001% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 21.14 +/- 1.30 0.001% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.95 +/- 0.54 0.039% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.13 +/- 1.25 0.003% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.89 +/- 1.48 0.006% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 19.18 +/- 0.77 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.39 +/- 0.65 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.88 +/- 1.77 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 28.02 +/- 2.94 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.32 +/- 0.44 0.003% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 27.24 +/- 3.76 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.48 +/- 0.69 0.008% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 25.79 +/- 1.48 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 24.82 +/- 2.04 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.03 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 62.25 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 26.01 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 26.66 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 231.5: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.797% * 98.6779% (1.00 10.00 6.12 231.47) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 6.83 +/- 1.30 0.061% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 115 5.44 +/- 0.37 0.123% * 0.0305% (0.31 1.00 0.02 15.87) = 0.000% HG3 PRO 58 - HB3 LEU 115 8.44 +/- 1.07 0.011% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.34 +/- 0.84 0.001% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.00 +/- 0.77 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.81 +/- 1.62 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.61 +/- 1.11 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.17 +/- 0.86 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.01 +/- 1.04 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.47 +/- 0.63 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 18.56 +/- 1.13 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.57 +/- 1.28 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.69 +/- 0.78 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.26 +/- 0.65 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 24.68 +/- 0.80 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.02, residual support = 233.5: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.995% * 98.3538% (1.00 10.00 6.02 233.54) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 10.06 +/- 1.14 0.004% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 18.07 +/- 0.96 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.04 +/- 0.44 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.70 +/- 1.25 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 14.65 +/- 0.94 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.72 +/- 1.67 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 20.77 +/- 1.56 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 19.50 +/- 1.21 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 19.43 +/- 0.79 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.95 +/- 1.38 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 25.56 +/- 1.88 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 29.17 +/- 1.32 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 29.08 +/- 1.92 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.931, support = 4.41, residual support = 233.5: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 91.869% * 55.2172% (0.95 4.40 233.54) = 93.399% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.96 +/- 0.58 8.118% * 44.1612% (0.72 4.60 233.54) = 6.601% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.98 +/- 1.33 0.012% * 0.0942% (0.36 0.02 26.23) = 0.000% QG2 THR 94 - HD3 LYS+ 112 13.20 +/- 1.18 0.001% * 0.2011% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 23.30 +/- 1.06 0.000% * 0.2489% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 23.30 +/- 2.27 0.000% * 0.0775% (0.29 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 6.65, residual support = 313.6: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 90.311% * 92.5121% (1.00 6.69 315.70) = 99.324% kept QB GLU- 114 - HB3 LYS+ 111 3.03 +/- 0.74 9.687% * 5.8694% (0.57 0.75 2.37) = 0.676% HB ILE 119 - HB3 LYS+ 111 10.78 +/- 0.57 0.002% * 0.0615% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 23.79 +/- 0.80 0.000% * 0.2740% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.18 +/- 0.87 0.000% * 0.2740% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 21.45 +/- 0.53 0.000% * 0.1346% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.43 +/- 0.58 0.000% * 0.2398% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 26.73 +/- 1.46 0.000% * 0.2479% (0.90 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 24.14 +/- 0.87 0.000% * 0.1137% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 24.97 +/- 0.79 0.000% * 0.1346% (0.49 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.44 +/- 0.68 0.000% * 0.0615% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 24.67 +/- 0.63 0.000% * 0.0769% (0.28 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept Peak 1745 (1.15, 1.15, 62.58 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.0: * O T QG1 VAL 107 - HA VAL 107 2.24 +/- 0.11 99.961% * 99.7711% (1.00 10.00 3.63 55.02) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.05 +/- 1.18 0.010% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.89 +/- 1.08 0.018% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 10.73 +/- 0.60 0.009% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 16.36 +/- 1.80 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA VAL 107 15.33 +/- 1.21 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.97 +/- 0.84 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.62, residual support = 55.0: * O T QG2 VAL 107 - HA VAL 107 2.53 +/- 0.07 99.909% * 99.7501% (1.00 10.00 3.62 55.02) = 100.000% kept HG13 ILE 103 - HA VAL 107 9.47 +/- 0.15 0.037% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 10.84 +/- 0.35 0.016% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.89 +/- 1.08 0.036% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.57 +/- 0.56 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.97 +/- 0.84 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 39.3: * O T HB3 ASP- 105 - HA ASP- 105 2.98 +/- 0.03 91.542% * 83.7154% (1.00 10.00 3.00 39.56) = 98.656% kept QB LYS+ 106 - HA ASP- 105 4.61 +/- 0.03 6.662% * 15.6517% (0.87 1.00 4.31 19.35) = 1.342% kept HB ILE 103 - HA ASP- 105 6.26 +/- 0.26 1.100% * 0.0830% (0.99 1.00 0.02 5.57) = 0.001% HG12 ILE 103 - HA ASP- 105 6.80 +/- 0.26 0.672% * 0.0129% (0.15 1.00 0.02 5.57) = 0.000% HG LEU 123 - HA ASP- 105 13.98 +/- 0.61 0.009% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.03 +/- 0.67 0.006% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.71 +/- 0.48 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 19.93 +/- 1.14 0.001% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.26 +/- 1.02 0.003% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 18.91 +/- 1.04 0.001% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 22.96 +/- 0.61 0.000% * 0.0835% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 23.92 +/- 1.59 0.000% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 24.39 +/- 0.71 0.000% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 18.46 +/- 0.51 0.002% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.6: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.987% * 99.5527% (0.95 10.00 3.00 39.56) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 9.05 +/- 0.26 0.005% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 9.06 +/- 0.48 0.006% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.24 +/- 0.44 0.001% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 11.77 +/- 0.66 0.001% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 19.10 +/- 1.15 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 22.29 +/- 0.40 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.46 +/- 0.57 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 22.43 +/- 0.68 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.82, support = 4.94, residual support = 141.9: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.998% * 63.8626% (1.00 1.00 4.76 133.92) = 65.095% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.998% * 34.2447% (0.49 1.00 5.26 156.66) = 34.905% kept T HB3 LYS+ 111 - HG3 LYS+ 106 10.40 +/- 0.54 0.001% * 0.4138% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 11.62 +/- 1.75 0.001% * 0.0489% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 11.65 +/- 1.71 0.001% * 0.0197% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.95 +/- 1.23 0.000% * 0.2049% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 21.33 +/- 1.58 0.000% * 0.2658% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.04 +/- 1.52 0.000% * 0.0860% (0.32 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.94 +/- 0.71 0.000% * 0.1704% (0.64 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 17.77 +/- 1.06 0.000% * 0.0470% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.61 +/- 1.73 0.000% * 0.0373% (0.14 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 23.43 +/- 2.15 0.000% * 0.1689% (0.63 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.63 +/- 1.10 0.000% * 0.0298% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 20.90 +/- 1.52 0.000% * 0.0754% (0.03 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 21.99 +/- 0.60 0.000% * 0.1126% (0.42 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 24.00 +/- 1.75 0.000% * 0.1116% (0.42 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.40 +/- 0.81 0.000% * 0.0174% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 27.26 +/- 2.25 0.000% * 0.0484% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 26.85 +/- 0.68 0.000% * 0.0263% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.99 +/- 1.26 0.000% * 0.0086% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 138.0: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.943% * 99.2815% (0.80 10.00 4.31 137.95) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.79 +/- 0.35 0.031% * 0.0900% (0.73 1.00 0.02 22.33) = 0.000% HB VAL 41 - HG13 ILE 103 7.85 +/- 1.53 0.024% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 11.53 +/- 0.86 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 15.99 +/- 0.80 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 15.98 +/- 0.44 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 17.32 +/- 1.04 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.25 +/- 0.54 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 19.67 +/- 1.15 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 5.52, residual support = 178.3: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.974% * 98.1264% (0.80 5.52 178.31) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.15 +/- 0.61 0.025% * 0.2336% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 12.88 +/- 1.08 0.001% * 0.1990% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.39 +/- 1.06 0.000% * 0.3982% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 17.66 +/- 1.23 0.000% * 0.3050% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.95 +/- 1.28 0.000% * 0.1107% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.66 +/- 1.16 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 19.43 +/- 0.50 0.000% * 0.3050% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.73 +/- 0.70 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 20.44 +/- 1.91 0.000% * 0.1666% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 211.1: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 100.000% * 99.3078% (1.00 10.00 5.11 211.07) = 100.000% kept HG3 LYS+ 111 - HG13 ILE 89 16.48 +/- 1.99 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG13 ILE 89 16.40 +/- 0.62 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 29.18 +/- 2.00 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 22.93 +/- 2.21 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 25.45 +/- 1.20 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 25.35 +/- 1.52 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 24.68 +/- 0.84 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 50.60 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 57.72 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 57.72 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 23.2: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.926% * 99.6237% (1.00 10.00 2.81 23.21) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.03 +/- 0.35 0.037% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 8.52 +/- 0.84 0.029% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 11.25 +/- 0.86 0.005% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 14.40 +/- 1.12 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.33 +/- 0.23 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.78 +/- 0.64 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.75 +/- 0.63 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 19.63 +/- 1.40 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 24.69 +/- 2.11 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 56.43 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.68: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.995% * 97.5263% (1.00 10.00 2.81 9.68) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.08 +/- 0.24 0.003% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 11.71 +/- 0.56 0.001% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 19.28 +/- 2.51 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 16.52 +/- 1.29 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.02 +/- 0.44 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.29 +/- 0.40 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.17 +/- 0.40 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 30.92 +/- 0.54 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 36.77 +/- 2.96 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 65.6: * O QG2 VAL 24 - QG1 VAL 24 2.05 +/- 0.05 99.998% * 97.0778% (1.00 1.00 2.70 65.58) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 14.63 +/- 1.54 0.001% * 1.7924% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 17.95 +/- 1.62 0.000% * 0.6937% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 21.97 +/- 2.27 0.000% * 0.4360% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 31.51 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 58.05 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.27, residual support = 159.4: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.989% * 99.4743% (1.00 10.00 6.27 159.37) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.77 +/- 0.72 0.008% * 0.0918% (0.92 1.00 0.02 8.23) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 11.11 +/- 1.17 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.69 +/- 0.74 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 20.66 +/- 2.70 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 19.41 +/- 0.96 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.42 +/- 0.80 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.78 +/- 0.73 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 15.84 +/- 1.32 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 17.34 +/- 0.66 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.55 +/- 0.70 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 27.08 +/- 1.02 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 4.59, residual support = 156.6: * O QE LYS+ 33 - HG2 LYS+ 33 2.80 +/- 0.28 94.923% * 96.1171% (1.00 4.59 156.66) = 99.993% kept HB2 ASP- 78 - QG LYS+ 81 4.97 +/- 0.62 4.254% * 0.1296% (0.31 0.02 0.02) = 0.006% HB2 ASN 35 - HG2 LYS+ 33 7.77 +/- 0.61 0.260% * 0.1428% (0.34 0.02 0.58) = 0.000% HB2 ASP- 76 - QG LYS+ 81 7.33 +/- 0.52 0.363% * 0.0446% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.82 +/- 0.72 0.035% * 0.4102% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.11 +/- 0.61 0.099% * 0.1376% (0.33 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.57 +/- 2.32 0.049% * 0.0646% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 16.28 +/- 2.54 0.004% * 0.1964% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.55 +/- 1.19 0.002% * 0.3753% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 19.22 +/- 1.45 0.001% * 0.2488% (0.59 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 19.44 +/- 3.77 0.002% * 0.1743% (0.42 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 20.17 +/- 0.93 0.001% * 0.2538% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 20.89 +/- 0.72 0.001% * 0.2276% (0.54 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 21.31 +/- 2.07 0.001% * 0.2004% (0.48 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.25 +/- 1.34 0.001% * 0.0866% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 21.71 +/- 1.94 0.001% * 0.1797% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 19.26 +/- 1.37 0.001% * 0.0932% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 23.45 +/- 1.45 0.000% * 0.2707% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.99 +/- 0.68 0.000% * 0.1642% (0.39 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 20.23 +/- 0.54 0.001% * 0.0565% (0.14 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 27.84 +/- 2.84 0.000% * 0.2875% (0.69 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 21.10 +/- 0.85 0.001% * 0.0392% (0.09 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 24.12 +/- 2.27 0.000% * 0.0683% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 28.67 +/- 0.76 0.000% * 0.0309% (0.07 0.02 0.02) = 0.000% Distance limit 3.86 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 = 5.69, residual support = 156.7: * O T HG2 LYS+ 33 - QB LYS+ 33 2.23 +/- 0.02 99.997% * 98.2551% (1.00 10.00 5.69 156.66) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 33 19.02 +/- 0.77 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 20.48 +/- 1.51 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 14.50 +/- 0.70 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.68 +/- 0.88 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.00 +/- 1.08 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.28 +/- 0.69 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.58, residual support = 214.4: * QE LYS+ 38 - HA LYS+ 38 4.56 +/- 0.45 69.901% * 98.0476% (1.00 1.00 4.58 214.51) = 99.961% kept QE LYS+ 99 - HA LYS+ 38 7.79 +/- 0.85 4.981% * 0.3839% (0.90 1.00 0.02 0.02) = 0.028% QE LYS+ 99 - HA GLU- 100 6.15 +/- 0.39 13.025% * 0.0232% (0.05 1.00 0.02 40.37) = 0.004% QE LYS+ 38 - HA GLU- 100 7.67 +/- 1.83 6.498% * 0.0259% (0.06 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA LYS+ 38 12.21 +/- 2.33 0.359% * 0.3952% (0.92 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA GLU- 100 8.51 +/- 1.14 4.733% * 0.0239% (0.06 1.00 0.02 0.02) = 0.002% T HB3 TRP 27 - HA LYS+ 38 15.62 +/- 0.80 0.049% * 0.9530% (0.22 10.00 0.02 0.02) = 0.001% HB2 PHE 97 - HA LYS+ 38 14.29 +/- 0.68 0.085% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 15.75 +/- 1.14 0.052% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.45 +/- 0.48 0.317% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.08 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 = 0.921, support = 4.63, residual support = 161.0: * O T QE LYS+ 65 - HG3 LYS+ 65 2.51 +/- 0.50 58.737% * 54.8141% (1.00 10.00 4.28 163.32) = 64.852% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.76 +/- 0.61 41.105% * 42.4513% (0.77 10.00 5.26 156.66) = 35.148% kept HB2 ASN 35 - HG3 LYS+ 33 7.14 +/- 0.28 0.135% * 0.0287% (0.52 1.00 0.02 0.58) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 11.20 +/- 1.56 0.011% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.14 +/- 2.30 0.001% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.96 +/- 1.23 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.31 +/- 1.15 0.000% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.37 +/- 1.54 0.006% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 19.60 +/- 0.85 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.37 +/- 0.74 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.31 +/- 1.32 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 18.81 +/- 1.73 0.000% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.56 +/- 1.07 0.001% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.17 +/- 1.05 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 20.43 +/- 3.70 0.000% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.12 +/- 0.90 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.98 +/- 1.13 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 27.28 +/- 4.43 0.000% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.10 +/- 1.20 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 28.56 +/- 2.93 0.000% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.52 +/- 1.75 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.56 +/- 0.53 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 31.05 +/- 0.79 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 29.59 +/- 1.41 0.000% * 0.0167% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.72, residual support = 87.8: * O T HB2 GLU- 29 - HG3 GLU- 29 2.48 +/- 0.24 99.972% * 99.1144% (1.00 10.00 4.72 87.84) = 100.000% kept QG GLU- 14 - HG3 GLU- 29 13.75 +/- 2.49 0.016% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 15.43 +/- 1.39 0.004% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 23.68 +/- 1.02 0.000% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 14.67 +/- 1.11 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.61 +/- 1.07 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 16.47 +/- 1.08 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 19.80 +/- 1.11 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 24.15 +/- 1.43 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 23.74 +/- 0.88 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 26.36 +/- 1.26 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 3 structures by 0.11 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 87.8: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 99.6674% (1.00 10.00 4.44 87.84) = 100.000% kept HB3 PHE 45 - HG3 GLU- 29 17.27 +/- 0.62 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 16.58 +/- 1.09 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 29 23.33 +/- 2.21 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 25.91 +/- 1.36 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 26.49 +/- 0.87 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 22.98 +/- 0.88 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 84.2: * O T QG GLN 17 - HB3 GLN 17 2.47 +/- 0.03 99.974% * 98.5118% (0.76 10.00 4.31 84.17) = 100.000% kept T HB VAL 70 - HB3 GLN 17 10.13 +/- 0.70 0.023% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 16.84 +/- 0.74 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 18.33 +/- 0.94 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 19.81 +/- 1.88 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.08 +/- 0.98 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.12 +/- 0.60 0.000% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 84.2: * O T HA GLN 17 - HB3 GLN 17 2.75 +/- 0.34 95.017% * 99.5390% (1.00 10.00 4.00 84.17) = 99.997% kept HA GLU- 15 - HB3 GLN 17 5.15 +/- 0.72 4.878% * 0.0564% (0.57 1.00 0.02 0.59) = 0.003% HA SER 13 - HB3 GLN 17 9.80 +/- 1.17 0.082% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 16.65 +/- 2.05 0.005% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.29 +/- 0.63 0.007% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 14.17 +/- 1.17 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 16.96 +/- 0.81 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 15.61 +/- 1.02 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 84.2: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.909% * 97.4347% (1.00 10.00 4.00 84.17) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.21 +/- 0.47 0.057% * 0.9743% (1.00 10.00 0.02 0.59) = 0.001% T HB3 PRO 68 - HB3 GLN 17 8.79 +/- 1.81 0.011% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 7.81 +/- 0.97 0.018% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 11.37 +/- 1.76 0.002% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 10.87 +/- 1.30 0.002% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 11.56 +/- 1.38 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.64 +/- 0.91 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.80 +/- 0.69 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 25.60 +/- 0.73 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 19.27 +/- 0.67 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 21.13 +/- 1.72 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.927, support = 3.08, residual support = 47.5: * O T HB3 GLU- 14 - HA GLU- 14 2.78 +/- 0.24 73.534% * 72.0932% (1.00 10.00 2.96 48.05) = 88.342% kept O T HG3 MET 11 - HA MET 11 3.46 +/- 0.59 26.135% * 26.7625% (0.37 10.00 4.00 43.70) = 11.656% kept T HB3 GLU- 14 - HA MET 11 9.80 +/- 1.96 0.271% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - HA GLU- 14 9.93 +/- 1.11 0.055% * 0.6820% (0.95 10.00 0.02 0.02) = 0.001% HB2 LEU 40 - HA GLU- 14 15.23 +/- 1.16 0.003% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 21.34 +/- 1.84 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 22.09 +/- 1.50 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.54 +/- 2.33 0.000% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.98 +/- 3.31 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.60 +/- 1.87 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 30.10 +/- 2.30 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 36.62 +/- 3.46 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 63.7: * O T HB2 MET 92 - HA MET 92 3.02 +/- 0.04 99.048% * 99.5277% (1.00 10.00 3.87 63.69) = 100.000% kept HB ILE 56 - HA MET 92 8.23 +/- 0.50 0.258% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 7.12 +/- 0.44 0.625% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 12.15 +/- 1.34 0.034% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.88 +/- 0.38 0.028% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.22 +/- 0.73 0.004% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.71 +/- 0.83 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 29.02 +/- 1.84 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.45 +/- 0.74 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 28.32 +/- 2.29 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 37.07 +/- 3.28 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.15, residual support = 63.0: * O T HB3 MET 92 - HA MET 92 2.61 +/- 0.16 94.553% * 83.8280% (1.00 10.00 4.14 63.69) = 98.970% kept HG3 PRO 93 - HA MET 92 4.25 +/- 0.06 5.303% * 15.5539% (0.76 1.00 4.86 1.02) = 1.030% kept QG1 ILE 56 - HA MET 92 8.01 +/- 0.36 0.126% * 0.0166% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.29 +/- 0.54 0.010% * 0.0822% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.36 +/- 0.59 0.006% * 0.0700% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 15.80 +/- 0.47 0.002% * 0.0809% (0.97 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 27.25 +/- 2.31 0.000% * 0.1866% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.73 +/- 0.44 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.11 +/- 0.82 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.90 +/- 1.05 0.000% * 0.0475% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 63.7: * O T HG2 MET 92 - HA MET 92 2.48 +/- 0.39 89.647% * 99.5593% (1.00 10.00 2.49 63.69) = 99.993% kept HG2 PRO 52 - HA MET 92 4.27 +/- 0.92 10.331% * 0.0644% (0.65 1.00 0.02 0.02) = 0.007% QG GLU- 114 - HA MET 92 11.31 +/- 0.75 0.013% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 12.36 +/- 0.60 0.008% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 22.43 +/- 1.14 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.35 +/- 0.85 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 33.10 +/- 2.60 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.02 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.7: * O T HG3 MET 92 - HA MET 92 3.22 +/- 0.43 99.178% * 99.3565% (1.00 10.00 3.97 63.69) = 100.000% kept QG GLN 90 - HA MET 92 7.96 +/- 0.80 0.668% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 12.16 +/- 0.64 0.046% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 10.81 +/- 0.62 0.087% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 16.70 +/- 0.33 0.007% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.61 +/- 0.46 0.007% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.17 +/- 0.56 0.005% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 23.41 +/- 0.64 0.001% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 27.97 +/- 0.84 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 25.32 +/- 1.92 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 24.27 +/- 1.03 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 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 = 0.911, support = 0.0197, residual support = 0.552: HB VAL 108 - QB LYS+ 106 4.20 +/- 0.09 98.427% * 5.6720% (0.92 1.00 0.02 0.56) = 98.691% kept T HB2 GLN 30 - QB LYS+ 106 14.87 +/- 0.60 0.051% * 61.4442% (1.00 10.00 0.02 0.02) = 0.555% HB ILE 119 - QB LYS+ 106 11.82 +/- 0.42 0.204% * 6.1444% (1.00 1.00 0.02 0.02) = 0.221% HB2 PRO 93 - QB LYS+ 106 10.72 +/- 0.24 0.357% * 3.4787% (0.57 1.00 0.02 0.02) = 0.220% HB2 LYS+ 111 - QB LYS+ 106 9.47 +/- 0.56 0.818% * 1.3680% (0.22 1.00 0.02 0.02) = 0.198% HB3 GLU- 100 - QB LYS+ 106 14.56 +/- 0.25 0.057% * 6.0900% (0.99 1.00 0.02 0.02) = 0.062% HG3 GLN 30 - QB LYS+ 106 16.58 +/- 0.62 0.027% * 5.3298% (0.87 1.00 0.02 0.02) = 0.025% HB2 ARG+ 54 - QB LYS+ 106 17.53 +/- 0.44 0.019% * 5.3298% (0.87 1.00 0.02 0.02) = 0.018% HB3 PRO 68 - QB LYS+ 106 19.23 +/- 0.37 0.011% * 2.9908% (0.49 1.00 0.02 0.02) = 0.006% QB GLU- 15 - QB LYS+ 106 17.80 +/- 1.06 0.018% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 18.92 +/- 0.34 0.012% * 1.0761% (0.18 1.00 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 20 structures by 0.89 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 = 26.2: O HN ASP- 76 - HA VAL 75 2.23 +/- 0.03 99.658% * 99.5163% (0.76 4.64 26.20) = 99.999% kept HN HIS 22 - HA VAL 75 5.83 +/- 0.35 0.341% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 15.93 +/- 0.25 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 83.1: O HN VAL 75 - HA VAL 75 2.94 +/- 0.00 99.429% * 99.5910% (0.90 5.14 83.14) = 99.998% kept HN ASP- 78 - HA VAL 75 6.99 +/- 0.34 0.571% * 0.4090% (0.95 0.02 0.02) = 0.002% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 18.3: HA PHE 45 - HB VAL 75 3.62 +/- 0.44 99.939% * 89.9031% (0.45 0.75 18.27) = 99.996% kept HA VAL 41 - HB VAL 75 12.70 +/- 0.83 0.058% * 5.1606% (0.97 0.02 0.02) = 0.003% HA HIS 122 - HB VAL 75 21.03 +/- 1.03 0.003% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 1 structures by 0.23 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.1, residual support = 18.3: QD PHE 45 - HB VAL 75 3.53 +/- 0.33 99.992% * 98.5579% (0.87 2.10 18.27) = 100.000% kept HD2 HIS 122 - HB VAL 75 17.69 +/- 1.13 0.007% * 0.7427% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 24.28 +/- 0.90 0.001% * 0.6994% (0.65 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.10 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 1.02: T HZ PHE 72 - HB VAL 75 15.11 +/- 1.06 4.592% * 97.5882% (0.80 10.00 0.02 0.02) = 66.071% kept HZ2 TRP 27 - HB VAL 75 8.91 +/- 0.96 95.408% * 2.4118% (0.20 1.00 0.02 2.97) = 33.929% kept Distance limit 3.98 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.37, residual support = 83.1: O HN VAL 75 - HB VAL 75 3.03 +/- 0.60 98.632% * 99.7019% (0.99 4.37 83.14) = 99.996% kept HN ASP- 78 - HB VAL 75 7.21 +/- 0.63 1.368% * 0.2981% (0.65 0.02 0.02) = 0.004% Distance limit 3.16 A violated in 0 structures by 0.23 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 18.3: T QE PHE 45 - QG1 VAL 75 2.62 +/- 0.26 99.901% * 99.5846% (0.34 10.00 2.31 18.27) = 100.000% kept QD PHE 72 - QG1 VAL 75 9.04 +/- 1.03 0.089% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 12.79 +/- 1.25 0.010% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.07, residual support = 18.3: QD PHE 45 - QG1 VAL 75 2.45 +/- 0.37 99.997% * 99.5775% (1.00 3.07 18.27) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 14.74 +/- 1.16 0.003% * 0.2218% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 20.10 +/- 1.45 0.000% * 0.2007% (0.31 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.897, support = 5.09, residual support = 82.2: HN VAL 75 - QG1 VAL 75 2.81 +/- 0.85 94.477% * 83.5538% (0.90 5.14 83.14) = 98.863% kept HN ASP- 78 - QG1 VAL 75 5.72 +/- 0.62 5.523% * 16.4462% (0.95 0.96 0.02) = 1.137% kept Distance limit 3.70 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 = 4.64, residual support = 26.2: HN ASP- 76 - QG1 VAL 75 3.51 +/- 0.51 98.183% * 99.0409% (0.41 4.64 26.20) = 99.995% kept HN HIS 22 - QG1 VAL 75 7.10 +/- 0.55 1.649% * 0.2054% (0.20 0.02 0.02) = 0.003% HN VAL 108 - QG1 VAL 75 11.17 +/- 0.82 0.169% * 0.7537% (0.73 0.02 0.02) = 0.001% Distance limit 3.31 A violated in 4 structures by 0.32 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 2.96 +/- 0.72 99.806% * 98.7151% (0.76 0.75 2.50) = 99.999% kept QE LYS+ 81 - QG2 VAL 75 10.54 +/- 1.42 0.186% * 0.6032% (0.18 0.02 0.02) = 0.001% QE LYS+ 111 - QG2 VAL 75 15.84 +/- 0.42 0.008% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.13 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.683, support = 0.811, residual support = 14.3: HZ PHE 45 - QG2 VAL 75 3.96 +/- 0.40 69.061% * 56.4289% (0.76 0.75 18.27) = 74.299% kept HZ3 TRP 27 - QG2 VAL 75 5.02 +/- 1.20 30.939% * 43.5711% (0.45 0.99 2.97) = 25.701% kept Distance limit 3.26 A violated in 2 structures by 0.32 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 18.3: QE PHE 45 - QG2 VAL 75 3.71 +/- 0.20 99.099% * 98.7242% (0.97 2.00 18.27) = 99.991% kept QD PHE 72 - QG2 VAL 75 8.35 +/- 0.49 0.813% * 1.0207% (1.00 0.02 0.02) = 0.008% HZ PHE 72 - QG2 VAL 75 12.13 +/- 0.67 0.087% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.07 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.803, support = 0.981, residual support = 2.92: HE3 TRP 27 - QG2 VAL 75 3.67 +/- 1.15 58.806% * 90.9590% (0.80 1.00 2.97) = 98.381% kept HN THR 23 - QG2 VAL 75 4.02 +/- 0.53 39.101% * 2.1999% (0.97 0.02 0.02) = 1.582% kept QE PHE 95 - QG2 VAL 75 8.50 +/- 0.77 0.567% * 2.2344% (0.98 0.02 0.02) = 0.023% HD2 HIS 22 - QG2 VAL 75 6.70 +/- 0.89 1.465% * 0.4511% (0.20 0.02 0.02) = 0.012% QD PHE 55 - QG2 VAL 75 14.83 +/- 0.63 0.017% * 1.9773% (0.87 0.02 0.02) = 0.001% HN LEU 67 - QG2 VAL 75 14.79 +/- 0.50 0.017% * 1.4747% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 VAL 75 13.03 +/- 0.60 0.029% * 0.7036% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.13 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.94, residual support = 83.1: HN VAL 75 - QG2 VAL 75 2.94 +/- 0.32 99.473% * 99.5746% (0.90 4.94 83.14) = 99.998% kept HN ASP- 78 - QG2 VAL 75 7.44 +/- 0.38 0.527% * 0.4254% (0.95 0.02 0.02) = 0.002% Distance limit 3.46 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 = 0.608, support = 0.02, residual support = 0.02: HN VAL 43 - QG2 VAL 75 6.87 +/- 0.66 97.280% * 48.3894% (0.61 0.02 0.02) = 97.104% kept HN VAL 108 - QG2 VAL 75 12.56 +/- 0.44 2.720% * 51.6106% (0.65 0.02 0.02) = 2.896% kept Distance limit 3.87 A violated in 20 structures by 2.96 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.74, residual support = 36.3: O HN ASP- 76 - HB3 ASP- 76 3.16 +/- 0.39 99.996% * 97.1346% (0.15 3.74 36.26) = 100.000% kept HN VAL 108 - HB3 ASP- 76 17.59 +/- 0.42 0.004% * 2.8654% (0.84 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.07 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.71, residual support = 36.3: O HN ASP- 76 - HB2 ASP- 76 2.29 +/- 0.36 99.903% * 98.1947% (0.41 3.71 36.26) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.59 +/- 0.75 0.087% * 0.2550% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 17.86 +/- 0.41 0.001% * 0.9358% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.98 +/- 1.91 0.007% * 0.0380% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 17.91 +/- 0.78 0.001% * 0.1946% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.86 +/- 1.54 0.001% * 0.0790% (0.06 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 22.33 +/- 0.98 0.000% * 0.1396% (0.11 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.47 +/- 0.74 0.000% * 0.1102% (0.09 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.65 +/- 0.78 0.000% * 0.0530% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 0.588, residual support = 0.588: HN LEU 80 - HA THR 77 4.46 +/- 1.28 97.852% * 87.8309% (0.38 0.59 0.59) = 99.878% kept HN CYS 53 - HA THR 77 10.27 +/- 0.72 1.494% * 4.8195% (0.61 0.02 0.02) = 0.084% HN THR 26 - HA THR 77 13.09 +/- 0.70 0.625% * 5.1403% (0.65 0.02 0.02) = 0.037% HN ALA 34 - HA THR 77 20.30 +/- 0.58 0.029% * 2.2093% (0.28 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 7 structures by 0.99 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.73, residual support = 28.6: O HN ASP- 78 - HA THR 77 3.50 +/- 0.05 98.204% * 99.3562% (0.65 4.73 28.61) = 99.988% kept HN VAL 75 - HA THR 77 6.84 +/- 0.23 1.796% * 0.6438% (0.99 0.02 0.02) = 0.012% Distance limit 3.75 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 = 37.6: O HN THR 77 - HA THR 77 2.76 +/- 0.03 100.000% *100.0000% (0.53 4.01 37.63) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.6, residual support = 9.33: T QD PHE 45 - QG2 THR 77 3.14 +/- 0.24 100.000% *100.0000% (0.80 10.00 2.60 9.33) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.10 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 3.53, residual support = 11.7: HN THR 46 - QG2 THR 77 3.22 +/- 0.22 19.125% * 98.1632% (0.87 3.60 11.96) = 98.172% kept HN MET 92 - QG2 THR 77 2.35 +/- 0.93 80.830% * 0.4322% (0.69 0.02 0.02) = 1.827% kept HN LYS+ 74 - QG2 THR 77 8.94 +/- 0.31 0.039% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 11.93 +/- 0.45 0.005% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 28.16 +/- 2.88 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.32 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 = 37.6: HN THR 77 - QG2 THR 77 2.00 +/- 0.15 100.000% *100.0000% (0.87 4.01 37.63) = 100.000% kept Distance limit 3.01 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 = 8.18: HA ALA 20 - HB2 LYS+ 74 3.01 +/- 0.57 99.875% * 98.6222% (0.61 1.50 8.18) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 9.82 +/- 0.24 0.125% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.18: HA ALA 20 - HB3 LYS+ 74 2.23 +/- 0.40 99.989% * 99.2963% (0.76 2.96 8.18) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.03 +/- 0.28 0.011% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.16, residual support = 178.3: O HA LYS+ 74 - HB3 LYS+ 74 3.00 +/- 0.03 99.976% * 99.6652% (0.80 6.16 178.31) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.93 +/- 0.41 0.016% * 0.2449% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 14.46 +/- 0.35 0.008% * 0.0899% (0.22 0.02 0.02) = 0.000% Distance limit 3.53 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 = 130.8: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9221% (0.49 10.00 5.98 130.81) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.75 +/- 1.03 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.623, support = 1.02, residual support = 0.576: HB3 MET 92 - HB3 PRO 93 6.20 +/- 0.56 2.959% * 75.1005% (0.41 1.00 1.82 1.02) = 55.838% kept QG1 ILE 56 - HB3 PRO 93 3.28 +/- 0.34 96.764% * 1.8029% (0.90 1.00 0.02 0.02) = 43.841% kept T HD2 LYS+ 111 - HB3 PRO 93 10.24 +/- 0.76 0.136% * 6.2048% (0.31 10.00 0.02 0.02) = 0.213% T HB2 LEU 73 - HB3 PRO 93 13.51 +/- 0.93 0.025% * 11.3815% (0.57 10.00 0.02 0.02) = 0.071% QD LYS+ 106 - HB3 PRO 93 11.25 +/- 0.59 0.071% * 1.5363% (0.76 1.00 0.02 0.02) = 0.027% HB ILE 89 - HB3 PRO 93 12.35 +/- 0.75 0.039% * 0.7545% (0.38 1.00 0.02 0.02) = 0.007% QD LYS+ 99 - HB3 PRO 93 18.83 +/- 0.48 0.003% * 1.6097% (0.80 1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 19.52 +/- 0.69 0.003% * 1.6097% (0.80 1.00 0.02 0.02) = 0.001% Distance limit 3.31 A violated in 0 structures by 0.11 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.92, residual support = 130.8: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.863% * 98.1544% (0.80 5.92 130.81) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 5.99 +/- 1.07 0.110% * 0.2844% (0.69 0.02 1.14) = 0.000% HB VAL 108 - HB3 PRO 93 7.41 +/- 0.48 0.019% * 0.1702% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.68 +/- 0.65 0.004% * 0.2844% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.68 +/- 0.61 0.004% * 0.2016% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.06 +/- 0.58 0.001% * 0.0922% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 19.10 +/- 0.74 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 24.69 +/- 2.43 0.000% * 0.3164% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.72 +/- 0.45 0.000% * 0.0725% (0.18 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 33.83 +/- 2.32 0.000% * 0.3316% (0.80 0.02 0.02) = 0.000% Distance limit 2.70 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 = 5.04, residual support = 130.8: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.04 130.81) = 100.000% kept Distance limit 3.46 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 6.72 +/- 0.40 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.97 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.13, residual support = 14.9: QD1 ILE 19 - HG2 GLN 30 3.72 +/- 0.28 97.625% * 96.3080% (0.95 2.13 14.92) = 99.984% kept QG1 VAL 43 - HG2 GLN 30 7.97 +/- 1.19 1.418% * 0.6552% (0.69 0.02 0.02) = 0.010% QG2 VAL 18 - HG2 GLN 30 9.82 +/- 0.69 0.335% * 0.8554% (0.90 0.02 0.02) = 0.003% QG1 VAL 41 - HG2 GLN 30 9.09 +/- 0.64 0.534% * 0.4643% (0.49 0.02 0.02) = 0.003% QG2 THR 46 - HG2 GLN 30 12.51 +/- 0.53 0.073% * 0.9205% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 16.30 +/- 0.75 0.015% * 0.7967% (0.84 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.11 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 4.69: T QG2 THR 26 - HG2 GLN 30 3.49 +/- 0.20 99.756% * 87.3618% (0.61 10.00 0.75 4.69) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 13.27 +/- 0.53 0.035% * 2.1746% (0.57 10.00 0.02 0.02) = 0.001% HB2 LYS+ 74 - HG2 GLN 30 10.13 +/- 0.57 0.187% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.32 +/- 0.88 0.004% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 22.73 +/- 2.07 0.002% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 21.84 +/- 1.12 0.002% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.55 +/- 1.36 0.007% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 17.84 +/- 0.50 0.006% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 24.91 +/- 0.82 0.001% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.75, residual support = 233.5: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.77 +/- 0.24 99.980% * 99.8036% (0.95 10.00 6.75 233.54) = 100.000% kept QB ALA 47 - HB3 LYS+ 112 13.09 +/- 1.12 0.011% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 LYS+ 112 13.19 +/- 0.77 0.010% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 6.02, residual support = 233.5: O T HA LYS+ 112 - HB3 LYS+ 112 2.59 +/- 0.26 99.996% * 99.8561% (0.73 10.00 6.02 233.54) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.78 +/- 0.61 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 15.58 +/- 1.28 0.002% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 27.05 +/- 1.38 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.49, residual support = 233.5: O HN LYS+ 112 - HB3 LYS+ 112 3.24 +/- 0.32 99.985% * 99.1030% (0.97 5.49 233.54) = 100.000% kept HN THR 46 - HB3 LYS+ 112 16.86 +/- 1.11 0.006% * 0.1405% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 15.99 +/- 0.87 0.007% * 0.0833% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 20.77 +/- 1.19 0.002% * 0.2997% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 38.45 +/- 2.30 0.000% * 0.3735% (1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.75, residual support = 233.5: O HN LYS+ 112 - HB2 LYS+ 112 2.17 +/- 0.30 99.970% * 98.7278% (0.84 5.75 233.54) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.84 +/- 0.54 0.029% * 0.1070% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.66 +/- 0.42 0.001% * 0.2895% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.80 +/- 0.41 0.000% * 0.1182% (0.29 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 23.75 +/- 2.74 0.000% * 0.2243% (0.55 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 20.04 +/- 0.78 0.000% * 0.1403% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 20.95 +/- 0.71 0.000% * 0.1269% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 39.28 +/- 2.21 0.000% * 0.2660% (0.65 0.02 0.02) = 0.000% Distance limit 3.31 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 = 2.46, residual support = 5.5: HA PHE 72 - HB VAL 42 2.75 +/- 0.60 99.443% * 99.1178% (0.85 2.46 5.50) = 99.999% kept HA MET 96 - HB VAL 42 7.64 +/- 0.28 0.549% * 0.1833% (0.19 0.02 0.02) = 0.001% HA PHE 72 - HB2 LYS+ 112 19.35 +/- 0.64 0.002% * 0.5696% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 15.67 +/- 0.55 0.006% * 0.1294% (0.14 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.03 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.36, residual support = 81.9: O HN VAL 42 - HB VAL 42 2.56 +/- 0.15 95.621% * 59.6946% (0.80 5.41 84.23) = 97.190% kept HN LEU 73 - HB VAL 42 4.45 +/- 0.54 4.166% * 39.6171% (0.80 3.59 2.51) = 2.810% kept HN ILE 19 - HB VAL 42 7.29 +/- 0.64 0.193% * 0.0664% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.37 +/- 0.41 0.014% * 0.1546% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 13.88 +/- 0.34 0.004% * 0.1091% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.18 +/- 0.66 0.001% * 0.1556% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.66 +/- 0.54 0.000% * 0.1556% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.56 +/- 0.83 0.000% * 0.0469% (0.17 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.403, support = 1.51, residual support = 4.75: QD PHE 60 - HB VAL 42 5.82 +/- 0.66 8.762% * 88.2043% (0.66 2.00 6.38) = 51.968% kept QD PHE 55 - HB2 LYS+ 112 3.59 +/- 0.73 89.732% * 7.9553% (0.12 0.99 2.99) = 47.999% kept HE3 TRP 27 - HB VAL 42 8.42 +/- 1.03 0.981% * 0.2878% (0.22 0.02 0.02) = 0.019% HN LYS+ 66 - HB VAL 42 9.76 +/- 0.37 0.352% * 0.3209% (0.24 0.02 0.02) = 0.008% QD PHE 60 - HB2 LYS+ 112 10.97 +/- 0.72 0.141% * 0.6225% (0.47 0.02 0.02) = 0.006% HN LYS+ 81 - HB VAL 42 21.11 +/- 1.34 0.004% * 1.1439% (0.86 0.02 0.02) = 0.000% QD PHE 55 - HB VAL 42 16.21 +/- 0.42 0.016% * 0.2284% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.48 +/- 0.74 0.009% * 0.2265% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 25.19 +/- 1.15 0.001% * 0.8073% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 22.62 +/- 1.01 0.002% * 0.2031% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.11 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.465, support = 0.836, residual support = 5.5: T QD PHE 72 - HB VAL 42 3.43 +/- 0.48 88.146% * 80.5262% (0.46 10.00 0.83 5.50) = 97.252% kept HZ PHE 72 - HB VAL 42 5.03 +/- 0.45 11.358% * 17.6545% (0.78 1.00 1.07 5.50) = 2.747% kept QE PHE 45 - HB VAL 42 8.52 +/- 0.42 0.470% * 0.1259% (0.30 1.00 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 16.07 +/- 0.63 0.011% * 1.3709% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.64 +/- 1.10 0.006% * 0.2337% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 16.38 +/- 0.50 0.009% * 0.0889% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.03 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 2.58 +/- 0.21 99.947% * 95.0953% (0.14 2.86 15.44) = 99.997% kept HN LEU 40 - HA1 GLY 101 9.28 +/- 0.94 0.053% * 4.9047% (1.00 0.02 0.02) = 0.003% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.87 +/- 0.10 99.929% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 9.86 +/- 0.72 0.071% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.71, residual support = 5.08: O HN SER 13 - HA ALA 12 2.55 +/- 0.40 99.995% * 99.8133% (0.84 1.71 5.08) = 100.000% kept HN VAL 18 - HA ALA 12 15.14 +/- 1.59 0.005% * 0.1867% (0.13 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.38, residual support = 12.3: O HN ALA 12 - HA ALA 12 2.62 +/- 0.26 99.998% * 98.8477% (0.85 2.38 12.27) = 100.000% kept HN ASN 35 - HA ALA 12 18.53 +/- 3.04 0.002% * 0.5150% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 26.64 +/- 2.28 0.000% * 0.3187% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 32.68 +/- 1.60 0.000% * 0.3187% (0.33 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.3, residual support = 12.3: O HN ALA 12 - QB ALA 12 2.81 +/- 0.18 99.984% * 97.6974% (0.46 2.30 12.27) = 100.000% kept HN ASN 35 - QB ALA 12 15.02 +/- 2.90 0.015% * 1.6092% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 19.66 +/- 1.67 0.001% * 0.3053% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.11 +/- 2.12 0.001% * 0.3881% (0.21 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.52, residual support = 12.3: O HN ALA 12 - HA MET 11 2.53 +/- 0.10 99.721% * 97.6030% (0.65 3.52 12.26) = 99.999% kept HN ALA 12 - HA GLU- 14 7.54 +/- 0.81 0.274% * 0.2178% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HA MET 11 20.02 +/- 3.79 0.002% * 0.1910% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 15.47 +/- 1.65 0.003% * 0.0750% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 21.71 +/- 1.47 0.000% * 0.2696% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.07 +/- 2.81 0.000% * 0.6870% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.43 +/- 1.21 0.000% * 0.2696% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 35.41 +/- 2.21 0.000% * 0.6870% (0.80 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.57, residual support = 12.3: HN ALA 12 - HG3 MET 11 3.79 +/- 0.26 96.657% * 98.7249% (0.97 3.57 12.26) = 99.993% kept HN ALA 12 - HB3 GLU- 14 7.93 +/- 1.44 3.258% * 0.1965% (0.34 0.02 0.02) = 0.007% HN ASN 35 - HB3 GLU- 14 14.15 +/- 2.29 0.068% * 0.1152% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 20.73 +/- 3.89 0.012% * 0.3246% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 21.23 +/- 2.12 0.004% * 0.0837% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.61 +/- 2.70 0.001% * 0.2357% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 27.64 +/- 1.82 0.001% * 0.0837% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 35.83 +/- 1.92 0.000% * 0.2357% (0.41 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.12, residual support = 6.81: O HN GLU- 14 - HA SER 13 2.52 +/- 0.26 99.961% * 92.2234% (0.92 2.12 6.81) = 100.000% kept HN GLU- 14 - HA SER 37 12.79 +/- 1.99 0.011% * 0.4652% (0.49 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 16.13 +/- 2.88 0.004% * 0.7551% (0.80 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 12.85 +/- 0.69 0.007% * 0.4035% (0.43 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 13.97 +/- 0.68 0.004% * 0.3659% (0.39 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 16.45 +/- 1.75 0.002% * 0.4035% (0.43 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 16.45 +/- 0.37 0.001% * 0.4145% (0.44 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 17.56 +/- 0.60 0.001% * 0.4570% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.47 +/- 1.25 0.001% * 0.4570% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 18.31 +/- 3.04 0.002% * 0.2911% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.83 +/- 0.65 0.003% * 0.1555% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 20.50 +/- 1.07 0.000% * 0.7551% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 22.64 +/- 1.45 0.000% * 0.6848% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.60 +/- 0.31 0.000% * 0.4145% (0.44 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 18.21 +/- 0.54 0.001% * 0.1762% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 23.75 +/- 1.82 0.000% * 0.5269% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 36.59 +/- 2.32 0.000% * 0.6848% (0.73 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 34.29 +/- 2.77 0.000% * 0.3659% (0.39 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.575, support = 0.02, residual support = 0.02: HN LEU 73 - HA THR 46 10.71 +/- 0.40 37.923% * 7.5418% (0.34 0.02 0.02) = 27.394% kept HN ILE 19 - HA SER 13 13.46 +/- 1.43 11.768% * 21.8157% (0.99 0.02 0.02) = 24.591% kept HN ILE 19 - HA THR 46 12.38 +/- 0.58 16.192% * 13.2032% (0.60 0.02 0.02) = 20.477% kept HN VAL 42 - HA SER 37 12.67 +/- 0.59 14.223% * 6.6588% (0.30 0.02 0.02) = 9.071% kept HN ILE 19 - HA SER 37 15.66 +/- 1.31 4.595% * 11.6574% (0.53 0.02 0.02) = 5.131% kept HN VAL 42 - HA THR 46 14.59 +/- 0.19 6.009% * 7.5418% (0.34 0.02 0.02) = 4.341% kept HN VAL 42 - HA SER 13 16.81 +/- 1.41 2.819% * 12.4613% (0.57 0.02 0.02) = 3.364% kept HN LEU 73 - HA SER 13 16.92 +/- 1.46 2.705% * 12.4613% (0.57 0.02 0.02) = 3.229% kept HN LEU 73 - HA SER 37 15.90 +/- 0.84 3.766% * 6.6588% (0.30 0.02 0.02) = 2.402% kept Distance limit 3.28 A violated in 20 structures by 5.82 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 = 25.6: O HN SER 37 - HB3 SER 37 2.62 +/- 0.26 99.981% * 97.3521% (0.83 3.43 25.55) = 100.000% kept HN SER 37 - QB SER 13 13.45 +/- 2.64 0.013% * 0.4342% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 16.13 +/- 1.97 0.004% * 0.1644% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.54 +/- 1.30 0.002% * 0.2148% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 22.13 +/- 0.61 0.000% * 0.4781% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 23.79 +/- 0.87 0.000% * 0.3659% (0.53 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 32.63 +/- 1.88 0.000% * 0.5611% (0.82 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 33.21 +/- 2.08 0.000% * 0.4294% (0.63 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.605, support = 0.0199, residual support = 0.0199: HA PHE 59 - HB3 GLU- 14 21.56 +/- 1.66 51.561% * 22.8936% (0.69 0.02 0.02) = 69.525% kept HA LEU 104 - HB3 GLU- 14 24.38 +/- 1.90 24.990% * 12.5086% (0.38 0.02 0.02) = 18.411% kept HA TRP 87 - HB3 GLU- 14 36.52 +/- 2.72 2.237% * 33.2545% (1.00 0.02 0.02) = 4.381% kept HA PHE 59 - HG3 MET 11 29.37 +/- 1.73 8.521% * 8.1279% (0.24 0.02 0.02) = 4.079% kept HA ASP- 113 - HB3 GLU- 14 31.40 +/- 1.82 5.353% * 5.1424% (0.15 0.02 0.02) = 1.621% kept HA LEU 104 - HG3 MET 11 31.76 +/- 2.41 5.229% * 4.4409% (0.13 0.02 0.02) = 1.368% kept HA TRP 87 - HG3 MET 11 45.13 +/- 4.54 0.660% * 11.8063% (0.35 0.02 0.02) = 0.459% HA ASP- 113 - HG3 MET 11 39.27 +/- 1.86 1.449% * 1.8257% (0.05 0.02 0.02) = 0.156% Distance limit 3.48 A violated in 20 structures by 15.85 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 = 48.0: O HN GLU- 14 - HB3 GLU- 14 2.83 +/- 0.42 99.490% * 97.8220% (0.92 3.76 48.05) = 99.999% kept HN GLU- 14 - HG3 MET 11 8.48 +/- 1.32 0.442% * 0.1847% (0.33 0.02 0.02) = 0.001% HN GLN 30 - HB3 GLU- 14 13.03 +/- 2.44 0.037% * 0.1922% (0.34 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 20.70 +/- 4.91 0.027% * 0.0682% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 18.57 +/- 1.62 0.002% * 0.5586% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 20.56 +/- 1.95 0.001% * 0.5636% (1.00 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 26.10 +/- 1.83 0.000% * 0.1983% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 27.87 +/- 2.51 0.000% * 0.2001% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 33.10 +/- 2.70 0.000% * 0.1567% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 41.54 +/- 4.89 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.76, residual support = 48.0: O HN GLU- 14 - HB2 GLU- 14 3.04 +/- 0.68 99.602% * 96.8585% (0.49 3.76 48.05) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.64 +/- 1.44 0.360% * 0.1929% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 14.46 +/- 1.88 0.023% * 0.4351% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 18.44 +/- 1.89 0.006% * 0.6846% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 20.60 +/- 1.64 0.002% * 0.7685% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 20.84 +/- 3.73 0.003% * 0.1629% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 21.13 +/- 1.88 0.002% * 0.1007% (0.10 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 26.21 +/- 2.01 0.000% * 0.2564% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 27.99 +/- 2.54 0.000% * 0.2878% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 26.40 +/- 0.50 0.000% * 0.1130% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 28.78 +/- 1.32 0.000% * 0.0758% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 29.97 +/- 0.70 0.000% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.55, residual support = 7.48: O HN GLY 16 - HA GLU- 15 2.54 +/- 0.20 99.983% * 96.9084% (0.97 2.55 7.48) = 100.000% kept HN GLY 16 - HA LEU 40 11.62 +/- 1.21 0.013% * 0.6146% (0.78 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 14.49 +/- 1.58 0.003% * 0.1409% (0.18 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.24 +/- 0.60 0.001% * 0.5099% (0.65 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.36 +/- 0.81 0.000% * 0.6306% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 26.44 +/- 2.52 0.000% * 0.4374% (0.56 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 27.54 +/- 1.23 0.000% * 0.5409% (0.69 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 24.94 +/- 1.03 0.000% * 0.1169% (0.15 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 26.75 +/- 3.39 0.000% * 0.1003% (0.13 0.02 0.02) = 0.000% Distance limit 2.82 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 = 95.9: O HN ASN 28 - HA ASN 28 2.75 +/- 0.05 99.999% * 99.6248% (0.84 5.70 95.88) = 100.000% kept HN ASN 69 - HA ASN 28 18.46 +/- 0.66 0.001% * 0.3752% (0.90 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.56, residual support = 19.5: T HB2 LEU 31 - HA ASN 28 2.53 +/- 0.71 99.434% * 93.5437% (0.38 10.00 2.56 19.50) = 99.999% kept HB3 LEU 73 - HA ASN 28 8.03 +/- 0.54 0.250% * 0.0935% (0.38 1.00 0.02 3.21) = 0.000% HG LEU 98 - HA ASN 28 10.86 +/- 1.22 0.083% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ASN 28 16.60 +/- 1.96 0.005% * 2.4869% (1.00 10.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.49 +/- 1.23 0.161% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 13.91 +/- 3.43 0.017% * 0.1311% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 11.92 +/- 0.26 0.026% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ASN 28 14.12 +/- 0.74 0.010% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 23.25 +/- 1.29 0.000% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 16.67 +/- 0.99 0.004% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 16.18 +/- 1.65 0.005% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.29 +/- 0.67 0.002% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.15 +/- 0.79 0.002% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.08 +/- 0.91 0.001% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 24.26 +/- 0.97 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 27.37 +/- 0.67 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.07 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 19.5: HG LEU 31 - HA ASN 28 3.38 +/- 1.18 94.367% * 97.1720% (0.61 3.00 19.50) = 99.950% kept QD2 LEU 73 - HA ASN 28 6.67 +/- 0.51 5.614% * 0.8162% (0.76 0.02 3.21) = 0.050% QD1 ILE 56 - HA ASN 28 18.20 +/- 0.68 0.010% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 20.97 +/- 0.98 0.004% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 21.68 +/- 1.19 0.004% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 6 structures by 0.40 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 2.86 +/- 0.13 99.999% * 98.8274% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.27 +/- 0.79 0.000% * 0.6312% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 29.61 +/- 0.94 0.000% * 0.5415% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 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 = 3.46, residual support = 18.3: O HN GLN 17 - HA2 GLY 16 3.51 +/- 0.04 98.267% * 97.5702% (0.65 3.46 18.26) = 99.993% kept HD21 ASN 69 - HA2 GLY 16 7.79 +/- 1.39 1.684% * 0.3907% (0.45 0.02 0.02) = 0.007% HN ALA 61 - HA2 GLY 16 12.87 +/- 0.80 0.044% * 0.4242% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 18.84 +/- 0.70 0.004% * 0.1345% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 28.92 +/- 0.53 0.000% * 0.3583% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 36.20 +/- 1.29 0.000% * 0.6979% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 33.75 +/- 0.94 0.000% * 0.4242% (0.49 0.02 0.02) = 0.000% Distance limit 3.64 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 = 3.46, residual support = 18.3: O HN GLN 17 - HA1 GLY 16 3.15 +/- 0.07 98.546% * 97.5702% (0.65 3.46 18.26) = 99.994% kept HD21 ASN 69 - HA1 GLY 16 6.95 +/- 1.14 1.416% * 0.3907% (0.45 0.02 0.02) = 0.006% HN ALA 61 - HA1 GLY 16 11.99 +/- 0.68 0.035% * 0.4242% (0.49 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 17.95 +/- 0.78 0.003% * 0.1345% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 27.91 +/- 0.51 0.000% * 0.3583% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 34.98 +/- 1.29 0.000% * 0.6979% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 32.64 +/- 0.89 0.000% * 0.4242% (0.49 0.02 0.02) = 0.000% Distance limit 3.84 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 2.32 +/- 0.14 100.000% * 97.5104% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.02 +/- 0.75 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 20.73 +/- 1.12 0.000% * 0.2624% (0.20 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 28.68 +/- 0.92 0.000% * 1.3228% (1.00 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 29.63 +/- 0.74 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 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 = 84.2: O T HB3 GLN 17 - QG GLN 17 2.47 +/- 0.03 98.989% * 99.0943% (0.58 10.00 4.31 84.17) = 99.999% kept QB LYS+ 65 - QG GLN 17 7.61 +/- 1.23 0.273% * 0.1251% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB VAL 70 6.53 +/- 0.21 0.298% * 0.0260% (0.15 1.00 0.02 31.39) = 0.000% T HB3 GLN 17 - HB VAL 70 10.13 +/- 0.70 0.023% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG GLN 17 10.18 +/- 1.07 0.025% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.85 +/- 0.43 0.232% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.51 +/- 0.51 0.063% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 10.12 +/- 0.77 0.023% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 9.36 +/- 0.43 0.035% * 0.0066% (0.04 1.00 0.02 2.71) = 0.000% HB VAL 41 - QG GLN 17 14.08 +/- 1.09 0.003% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 10.18 +/- 0.97 0.025% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.52 +/- 1.01 0.004% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.15 +/- 0.74 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 20.00 +/- 0.97 0.000% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 17.52 +/- 1.02 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.52 +/- 0.64 0.004% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 19.03 +/- 0.74 0.000% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.39 +/- 0.76 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.62, residual support = 84.2: HN GLN 17 - QG GLN 17 2.63 +/- 0.54 95.882% * 98.1165% (0.49 5.62 84.17) = 99.998% kept HD21 ASN 69 - HB VAL 70 5.39 +/- 0.88 3.578% * 0.0495% (0.07 0.02 26.27) = 0.002% HN GLN 17 - HB VAL 70 7.42 +/- 0.71 0.398% * 0.0715% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 10.27 +/- 0.85 0.063% * 0.2418% (0.34 0.02 0.02) = 0.000% HN ALA 61 - QG GLN 17 10.99 +/- 0.83 0.037% * 0.2626% (0.37 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 10.91 +/- 0.61 0.034% * 0.0538% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.76 +/- 1.39 0.004% * 0.0832% (0.12 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 23.79 +/- 0.61 0.000% * 0.2218% (0.31 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 16.72 +/- 0.62 0.002% * 0.0170% (0.02 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 30.76 +/- 0.93 0.000% * 0.4320% (0.61 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 28.19 +/- 0.91 0.000% * 0.2626% (0.37 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 25.62 +/- 0.33 0.000% * 0.0454% (0.06 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 31.40 +/- 1.85 0.000% * 0.0885% (0.13 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 29.74 +/- 1.32 0.000% * 0.0538% (0.08 0.02 0.02) = 0.000% Distance limit 3.66 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 = 51.0: HN VAL 18 - QG GLN 17 3.99 +/- 0.01 97.573% * 99.7451% (0.76 5.81 51.00) = 99.998% kept HN SER 13 - QG GLN 17 8.49 +/- 1.05 1.552% * 0.0766% (0.17 0.02 0.02) = 0.001% HN VAL 18 - HB VAL 70 9.05 +/- 0.69 0.791% * 0.0703% (0.16 0.02 0.02) = 0.001% HN GLU- 29 - QG GLN 17 15.25 +/- 1.48 0.039% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 15.77 +/- 0.92 0.028% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 16.80 +/- 0.43 0.018% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 84.2: O HN GLN 17 - HB3 GLN 17 3.12 +/- 0.33 99.905% * 98.3961% (0.65 5.29 84.17) = 100.000% kept HN ALA 61 - HB3 GLN 17 11.86 +/- 0.88 0.048% * 0.2800% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.04 +/- 0.90 0.041% * 0.2579% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.08 +/- 0.87 0.005% * 0.0888% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 25.97 +/- 0.59 0.000% * 0.2365% (0.41 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 30.90 +/- 0.81 0.000% * 0.2800% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 33.84 +/- 0.96 0.000% * 0.4607% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 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 = 51.0: HN VAL 18 - HB3 GLN 17 3.78 +/- 0.02 99.655% * 99.8372% (1.00 5.47 51.00) = 100.000% kept HN SER 13 - HB3 GLN 17 10.22 +/- 1.13 0.330% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 16.76 +/- 1.19 0.014% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 84.2: O T HB3 GLN 17 - HA GLN 17 2.75 +/- 0.34 98.533% * 99.4149% (0.76 10.00 4.00 84.17) = 99.998% kept QB LYS+ 65 - HA GLN 17 6.52 +/- 0.79 1.321% * 0.1255% (0.97 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HA GLN 17 10.59 +/- 0.86 0.050% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA GLN 17 9.30 +/- 0.52 0.086% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 14.73 +/- 0.87 0.006% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.30 +/- 0.80 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 20.08 +/- 1.07 0.001% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 18.20 +/- 1.03 0.002% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 19.75 +/- 0.54 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.05 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 84.2: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.839% * 94.0226% (0.18 10.00 4.00 84.17) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 6.21 +/- 0.47 0.057% * 1.0553% (0.21 10.00 0.02 0.59) = 0.001% T HB3 GLN 17 - HB3 PRO 68 8.79 +/- 1.81 0.011% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.15 +/- 1.23 0.033% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 PRO 68 7.09 +/- 0.39 0.025% * 0.1269% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 8.64 +/- 1.48 0.012% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 8.33 +/- 0.88 0.013% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 10.25 +/- 0.76 0.003% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 12.21 +/- 0.58 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.51 +/- 0.89 0.001% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.92 +/- 0.81 0.002% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 11.50 +/- 0.53 0.001% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 12.38 +/- 1.78 0.001% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.13 +/- 1.01 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 17.00 +/- 1.59 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.82 +/- 0.74 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 16.18 +/- 1.18 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 15.72 +/- 0.97 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 15.14 +/- 1.46 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 20.81 +/- 1.08 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 24.17 +/- 0.86 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 21.68 +/- 0.72 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 17.96 +/- 1.37 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.95 +/- 1.09 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.54 +/- 0.59 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 20.02 +/- 0.98 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.02 +/- 0.50 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 35.4: O HA PRO 68 - HB3 PRO 68 2.30 +/- 0.00 98.919% * 99.4311% (0.19 2.96 35.41) = 99.997% kept HA PRO 68 - QB GLU- 15 5.64 +/- 1.05 1.024% * 0.3008% (0.08 0.02 0.02) = 0.003% HA PRO 68 - HB2 GLN 17 8.46 +/- 1.44 0.057% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.0: HN VAL 18 - HB2 GLN 17 2.68 +/- 0.02 99.110% * 97.9601% (0.24 5.47 51.00) = 99.998% kept HN VAL 18 - HB3 PRO 68 9.57 +/- 1.73 0.069% * 0.8982% (0.61 0.02 0.02) = 0.001% HN SER 13 - QB GLU- 15 6.62 +/- 0.75 0.658% * 0.0897% (0.06 0.02 0.02) = 0.001% HN VAL 18 - QB GLU- 15 8.26 +/- 0.35 0.120% * 0.4018% (0.27 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 12.93 +/- 1.76 0.011% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.17 +/- 1.29 0.025% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.64 +/- 1.27 0.004% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 16.68 +/- 0.56 0.002% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.38 +/- 0.79 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.57 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 = 51.0: O HN VAL 18 - HA GLN 17 2.41 +/- 0.01 99.999% * 99.7203% (0.84 5.47 51.00) = 100.000% kept HN GLU- 29 - HA GLN 17 17.34 +/- 0.54 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 29.75 +/- 0.76 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.62 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 = 0.684, support = 0.0199, residual support = 1.22: T QB ALA 64 - HA GLN 17 3.64 +/- 0.34 99.482% * 38.1619% (0.69 10.00 0.02 1.22) = 99.633% kept T QG1 VAL 42 - HA GLN 17 9.01 +/- 0.49 0.503% * 27.0421% (0.49 10.00 0.02 0.02) = 0.357% T QB ALA 47 - HA GLN 17 16.76 +/- 0.63 0.012% * 33.6965% (0.61 10.00 0.02 0.02) = 0.010% HG2 LYS+ 112 - HA GLN 17 20.73 +/- 1.17 0.004% * 1.0994% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 13 structures by 0.66 A, eliminated. Peak unassigned. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.3: O HN VAL 18 - HB VAL 18 2.21 +/- 0.31 99.999% * 99.6934% (0.84 4.99 78.32) = 100.000% kept HN GLU- 29 - HB VAL 18 15.96 +/- 0.52 0.001% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 25.87 +/- 0.96 0.000% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.85 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 = 1.5, residual support = 7.47: T HB2 PHE 72 - HA VAL 18 2.44 +/- 0.58 98.379% * 99.1293% (0.49 10.00 1.50 7.48) = 99.996% kept HA ALA 64 - HA VAL 18 5.71 +/- 0.53 1.619% * 0.2662% (0.98 1.00 0.02 8.40) = 0.004% T HB3 ASN 35 - HA VAL 18 17.05 +/- 0.80 0.002% * 0.6045% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.84, residual support = 23.4: O HN ILE 19 - HA VAL 18 2.24 +/- 0.04 99.456% * 98.8365% (0.73 4.84 23.37) = 99.997% kept HN LEU 73 - HA VAL 18 5.49 +/- 0.31 0.492% * 0.5191% (0.92 0.02 0.02) = 0.003% HN VAL 42 - HA VAL 18 8.01 +/- 0.44 0.052% * 0.5191% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.53 +/- 0.37 0.000% * 0.1252% (0.22 0.02 0.02) = 0.000% Distance limit 2.75 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 = 0.509, support = 0.0198, residual support = 0.0198: HG LEU 73 - QG1 VAL 18 6.65 +/- 0.89 25.002% * 8.7275% (0.61 0.02 0.02) = 46.624% kept QB ALA 61 - QG1 VAL 18 5.44 +/- 0.84 61.990% * 2.2202% (0.15 0.02 0.02) = 29.408% kept HG LEU 67 - QG1 VAL 18 9.83 +/- 1.64 3.463% * 14.3572% (1.00 0.02 0.02) = 10.624% kept HB3 LEU 67 - QG1 VAL 18 9.09 +/- 1.67 4.639% * 3.5880% (0.25 0.02 0.02) = 3.556% kept HG LEU 40 - QG1 VAL 18 10.85 +/- 1.77 1.132% * 14.2618% (0.99 0.02 0.02) = 3.448% kept QG LYS+ 66 - QG1 VAL 18 9.90 +/- 1.30 1.765% * 5.9156% (0.41 0.02 0.02) = 2.231% kept HB3 LEU 115 - QG1 VAL 18 11.83 +/- 0.93 0.559% * 14.2618% (0.99 0.02 0.02) = 1.705% kept HB3 LEU 40 - QG1 VAL 18 11.27 +/- 1.45 0.903% * 6.4511% (0.45 0.02 0.02) = 1.245% kept HG LEU 115 - QG1 VAL 18 13.20 +/- 1.15 0.310% * 9.8840% (0.69 0.02 0.02) = 0.655% QB ALA 120 - QG1 VAL 18 13.96 +/- 1.09 0.199% * 9.8840% (0.69 0.02 0.02) = 0.420% HG2 LYS+ 102 - QG1 VAL 18 18.64 +/- 1.30 0.038% * 10.4487% (0.73 0.02 0.02) = 0.084% Distance limit 2.84 A violated in 20 structures by 2.07 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 = 9.02: T QB ALA 34 - QG1 VAL 41 2.20 +/- 0.26 99.640% * 97.8928% (0.49 10.00 2.96 9.02) = 100.000% kept T QB ALA 34 - QG2 VAL 18 9.35 +/- 0.58 0.025% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.02 +/- 0.73 0.148% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.46 +/- 0.74 0.098% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 12.90 +/- 0.59 0.003% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 9.49 +/- 0.71 0.019% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 11.42 +/- 0.98 0.007% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.31 +/- 0.75 0.003% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 13.32 +/- 0.31 0.003% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.40 +/- 0.42 0.037% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 15.93 +/- 2.94 0.005% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 11.01 +/- 1.15 0.009% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 19.04 +/- 0.67 0.000% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 21.18 +/- 0.98 0.000% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.72 +/- 0.55 0.002% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.54 +/- 0.32 0.001% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 18.46 +/- 0.92 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 22.62 +/- 0.96 0.000% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.02 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.72, residual support = 71.7: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 84.860% * 97.9411% (0.84 10.00 3.72 71.67) = 99.997% kept HB2 LEU 71 - QG1 VAL 41 4.27 +/- 0.50 1.731% * 0.0805% (0.69 1.00 0.02 3.94) = 0.002% QB LYS+ 102 - QD2 LEU 104 3.11 +/- 0.46 12.081% * 0.0053% (0.04 1.00 0.02 0.10) = 0.001% HG12 ILE 103 - QG1 VAL 41 5.91 +/- 0.46 0.217% * 0.0805% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG2 VAL 18 6.26 +/- 0.94 0.258% * 0.0651% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG1 VAL 41 6.46 +/- 0.61 0.129% * 0.0979% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.63 +/- 0.56 0.321% * 0.0177% (0.15 1.00 0.02 51.00) = 0.000% T HB VAL 41 - QG2 VAL 18 11.02 +/- 0.66 0.005% * 0.7485% (0.64 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 8.40 +/- 0.81 0.028% * 0.0865% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 8.01 +/- 0.94 0.038% * 0.0526% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.33 +/- 0.63 0.027% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.62 +/- 0.32 0.278% * 0.0043% (0.04 1.00 0.02 36.90) = 0.000% QB LYS+ 66 - QG1 VAL 41 12.25 +/- 0.40 0.002% * 0.1132% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.66 +/- 1.06 0.002% * 0.0878% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.77 +/- 0.31 0.001% * 0.0851% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 13.05 +/- 1.38 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.35 +/- 0.71 0.001% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.07 +/- 0.90 0.001% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 14.95 +/- 1.09 0.001% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.00 +/- 0.65 0.000% * 0.0748% (0.64 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.33 +/- 0.30 0.000% * 0.1149% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.68 +/- 0.93 0.001% * 0.0232% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.44 +/- 0.74 0.007% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.13 +/- 0.61 0.003% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 12.40 +/- 0.66 0.002% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.18 +/- 0.94 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.12 +/- 0.50 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.64 +/- 0.39 0.000% * 0.0062% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 20.61 +/- 0.89 0.000% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.46 +/- 0.75 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.597, support = 2.45, residual support = 12.2: HB3 LEU 40 - QG1 VAL 41 4.98 +/- 0.14 5.203% * 83.6315% (0.46 3.81 19.49) = 62.507% kept HG2 LYS+ 65 - QG2 VAL 18 5.74 +/- 1.71 22.854% * 8.5507% (0.76 0.24 0.02) = 28.074% kept HB2 LYS+ 74 - QG2 VAL 18 3.63 +/- 1.00 69.234% * 0.9389% (0.99 0.02 0.02) = 9.338% kept QG2 THR 26 - QG2 VAL 18 8.69 +/- 0.81 0.206% * 0.7912% (0.84 0.02 0.02) = 0.023% HB3 LEU 40 - QD2 LEU 104 6.93 +/- 1.08 1.528% * 0.0883% (0.09 0.02 0.02) = 0.019% QD LYS+ 66 - QG2 VAL 18 9.05 +/- 1.20 0.219% * 0.2924% (0.31 0.02 0.02) = 0.009% QG2 THR 26 - QG1 VAL 41 9.78 +/- 0.48 0.097% * 0.6047% (0.64 0.02 0.02) = 0.008% HB3 LEU 40 - QG2 VAL 18 10.88 +/- 1.22 0.061% * 0.5745% (0.61 0.02 0.02) = 0.005% HD2 LYS+ 121 - QD2 LEU 104 8.07 +/- 0.66 0.337% * 0.1000% (0.11 0.02 0.02) = 0.005% HB2 LYS+ 74 - QG1 VAL 41 12.29 +/- 0.28 0.023% * 0.7175% (0.76 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG1 VAL 41 12.42 +/- 1.28 0.028% * 0.4973% (0.52 0.02 0.02) = 0.002% HG LEU 115 - QG2 VAL 18 12.52 +/- 1.32 0.027% * 0.3555% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 121 - QG2 VAL 18 14.23 +/- 1.71 0.014% * 0.6507% (0.69 0.02 0.02) = 0.001% QB ALA 120 - QG2 VAL 18 13.17 +/- 0.81 0.016% * 0.3555% (0.38 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 9.87 +/- 0.39 0.090% * 0.0546% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 15.16 +/- 0.69 0.007% * 0.5532% (0.58 0.02 0.02) = 0.001% QB ALA 120 - QG1 VAL 41 13.49 +/- 0.49 0.014% * 0.2717% (0.29 0.02 0.02) = 0.001% QD LYS+ 66 - QG1 VAL 41 14.20 +/- 0.51 0.010% * 0.2234% (0.24 0.02 0.02) = 0.000% HG LEU 115 - QG1 VAL 41 16.67 +/- 0.78 0.004% * 0.2717% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.52 +/- 0.63 0.006% * 0.1216% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 16.97 +/- 0.54 0.003% * 0.1443% (0.15 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.18 +/- 0.64 0.010% * 0.0449% (0.05 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 14.87 +/- 0.69 0.008% * 0.0546% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.38 +/- 0.62 0.003% * 0.1112% (0.12 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.24 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 0.02, residual support = 0.02: T HA ALA 61 - QG2 VAL 18 3.90 +/- 0.85 97.597% * 46.5616% (0.87 10.00 0.02 0.02) = 99.819% kept T HA ALA 61 - QG1 VAL 41 14.10 +/- 0.46 0.067% * 35.5837% (0.66 10.00 0.02 0.02) = 0.053% HD2 PRO 68 - QG2 VAL 18 10.23 +/- 0.72 0.410% * 5.2615% (0.98 1.00 0.02 0.02) = 0.047% HD2 PRO 68 - QG1 VAL 41 11.66 +/- 0.83 0.314% * 4.0210% (0.75 1.00 0.02 0.02) = 0.028% HA VAL 24 - QG2 VAL 18 11.79 +/- 1.10 0.296% * 2.6128% (0.49 1.00 0.02 0.02) = 0.017% HD3 PRO 58 - QG2 VAL 18 9.31 +/- 0.62 0.702% * 1.0623% (0.20 1.00 0.02 0.02) = 0.016% HA VAL 24 - QG1 VAL 41 11.21 +/- 0.91 0.363% * 1.9968% (0.37 1.00 0.02 0.02) = 0.016% HD2 PRO 68 - QD2 LEU 104 12.94 +/- 0.75 0.152% * 0.8085% (0.15 1.00 0.02 0.02) = 0.003% HA ALA 61 - QD2 LEU 104 16.36 +/- 0.64 0.029% * 0.7155% (0.13 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.31 +/- 0.36 0.022% * 0.8118% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 16.98 +/- 1.13 0.027% * 0.4015% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 17.66 +/- 0.46 0.021% * 0.1632% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 15 structures by 1.16 A, eliminated. Peak unassigned. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.14, residual support = 71.7: O T HA VAL 41 - QG1 VAL 41 2.80 +/- 0.22 99.149% * 98.8372% (0.65 10.00 4.14 71.67) = 99.999% kept T HA VAL 41 - QG2 VAL 18 9.39 +/- 0.59 0.081% * 0.7553% (0.49 10.00 0.02 0.02) = 0.001% HA PHE 45 - QG2 VAL 18 7.99 +/- 0.89 0.248% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.76 +/- 0.46 0.125% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.85 +/- 0.24 0.012% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 10.90 +/- 0.74 0.034% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 7.70 +/- 0.77 0.336% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 13.15 +/- 1.04 0.011% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 16.34 +/- 0.42 0.003% * 0.0082% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.991, support = 0.0199, residual support = 0.0199: QD PHE 60 - QG1 VAL 18 4.19 +/- 1.11 96.423% * 36.4324% (1.00 0.02 0.02) = 98.157% kept HN LYS+ 66 - QG1 VAL 18 8.58 +/- 1.27 2.043% * 25.0257% (0.69 0.02 0.02) = 1.428% kept QE PHE 59 - QG1 VAL 18 9.04 +/- 1.57 1.426% * 8.1111% (0.22 0.02 0.02) = 0.323% HN LYS+ 81 - QG1 VAL 18 15.45 +/- 1.06 0.108% * 30.4309% (0.84 0.02 0.02) = 0.092% Distance limit 2.99 A violated in 12 structures by 1.23 A, eliminated. Peak unassigned. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 78.3: HN VAL 18 - QG1 VAL 18 3.40 +/- 0.24 99.938% * 99.8233% (0.92 5.49 78.32) = 100.000% kept HN SER 13 - QG1 VAL 18 13.32 +/- 1.56 0.062% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.07 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.34, support = 0.0199, residual support = 0.0199: HN LYS+ 74 - QG1 VAL 18 4.33 +/- 0.73 96.264% * 13.9681% (0.31 0.02 0.02) = 91.612% kept HN THR 46 - QG1 VAL 18 7.71 +/- 0.58 3.520% * 32.8624% (0.73 0.02 0.02) = 7.880% kept HN MET 92 - QG1 VAL 18 13.27 +/- 0.87 0.169% * 40.5867% (0.90 0.02 0.02) = 0.468% HN ASP- 113 - QG1 VAL 18 16.90 +/- 0.90 0.047% * 12.5828% (0.28 0.02 0.02) = 0.041% Distance limit 3.42 A violated in 12 structures by 0.90 A, eliminated. Peak unassigned. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.84, residual support = 23.4: HN ILE 19 - QG1 VAL 18 2.76 +/- 0.40 94.119% * 99.8046% (0.84 4.84 23.37) = 99.994% kept HN LEU 73 - QG1 VAL 18 4.72 +/- 0.94 5.576% * 0.0977% (0.20 0.02 0.02) = 0.006% HN VAL 42 - QG1 VAL 18 7.80 +/- 1.18 0.305% * 0.0977% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.796, support = 0.0196, residual support = 0.0196: QD PHE 60 - QG2 VAL 18 3.89 +/- 0.89 91.467% * 13.8337% (0.80 0.02 0.02) = 92.475% kept HN LYS+ 66 - QG2 VAL 18 7.34 +/- 0.96 4.594% * 16.9341% (0.98 0.02 0.02) = 5.685% kept QE PHE 59 - QG2 VAL 18 8.49 +/- 1.32 1.116% * 9.7810% (0.57 0.02 0.02) = 0.798% QD PHE 60 - QG1 VAL 41 10.21 +/- 0.54 0.496% * 10.5721% (0.61 0.02 0.02) = 0.383% HN PHE 59 - QG2 VAL 18 8.73 +/- 0.75 0.988% * 3.8463% (0.22 0.02 0.02) = 0.278% QE PHE 59 - QG1 VAL 41 10.93 +/- 1.09 0.295% * 7.4749% (0.43 0.02 0.02) = 0.161% HN LYS+ 66 - QG1 VAL 41 13.29 +/- 0.37 0.089% * 12.9415% (0.75 0.02 0.02) = 0.084% QE PHE 59 - QD2 LEU 104 10.02 +/- 0.74 0.592% * 1.5030% (0.09 0.02 0.02) = 0.065% QD PHE 60 - QD2 LEU 104 12.11 +/- 0.88 0.199% * 2.1257% (0.12 0.02 0.02) = 0.031% HN LYS+ 81 - QG2 VAL 18 16.40 +/- 1.09 0.028% * 7.7455% (0.45 0.02 0.02) = 0.016% HN LYS+ 66 - QD2 LEU 104 14.34 +/- 0.59 0.060% * 2.6021% (0.15 0.02 0.02) = 0.011% HN PHE 59 - QG1 VAL 41 16.07 +/- 0.30 0.030% * 2.9394% (0.17 0.02 0.02) = 0.006% HN LYS+ 81 - QG1 VAL 41 19.28 +/- 1.86 0.012% * 5.9193% (0.34 0.02 0.02) = 0.005% HN PHE 59 - QD2 LEU 104 16.16 +/- 0.45 0.031% * 0.5910% (0.03 0.02 0.02) = 0.001% HN LYS+ 81 - QD2 LEU 104 23.57 +/- 1.85 0.003% * 1.1902% (0.07 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 13 structures by 0.91 A, eliminated. Peak unassigned. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.31, residual support = 78.3: HN VAL 18 - QG2 VAL 18 2.76 +/- 0.58 99.580% * 98.1586% (0.61 5.31 78.32) = 99.999% kept HN GLU- 29 - QG1 VAL 41 9.65 +/- 0.58 0.089% * 0.3384% (0.55 0.02 0.02) = 0.000% HN GLN 30 - QG1 VAL 41 8.19 +/- 0.62 0.240% * 0.1162% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 12.92 +/- 0.79 0.019% * 0.4428% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 11.28 +/- 0.76 0.044% * 0.1521% (0.25 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 12.84 +/- 0.38 0.016% * 0.2827% (0.46 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 16.78 +/- 0.79 0.003% * 0.0680% (0.11 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 20.72 +/- 1.06 0.001% * 0.1882% (0.31 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.13 +/- 0.66 0.003% * 0.0568% (0.09 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.48 +/- 0.74 0.005% * 0.0234% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 21.59 +/- 2.41 0.001% * 0.1438% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 24.25 +/- 2.66 0.000% * 0.0289% (0.05 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.16 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.51, residual support = 71.7: HN VAL 41 - QG1 VAL 41 2.02 +/- 0.23 99.804% * 98.4833% (0.14 4.51 71.67) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.40 +/- 0.47 0.144% * 0.0234% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 10.93 +/- 0.26 0.005% * 0.6380% (0.20 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.15 +/- 0.61 0.005% * 0.3334% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.66 +/- 0.05 0.041% * 0.0343% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.34 +/- 0.73 0.001% * 0.4876% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 87.3: HN VAL 83 - QG1 VAL 83 2.26 +/- 0.26 99.986% * 98.5473% (0.36 5.38 87.28) = 100.000% kept HN TRP 49 - QG1 VAL 83 13.21 +/- 1.32 0.008% * 0.5041% (0.49 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 13.59 +/- 0.93 0.004% * 0.7724% (0.75 0.02 0.02) = 0.000% HE22 GLN 30 - QG1 VAL 83 14.60 +/- 2.94 0.002% * 0.1762% (0.17 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.487, support = 0.02, residual support = 0.02: QG2 VAL 24 - QG1 VAL 83 6.59 +/- 3.06 49.475% * 3.7876% (0.46 1.00 0.02 0.02) = 43.895% kept QG1 VAL 24 - QG1 VAL 83 6.42 +/- 2.47 49.471% * 3.7876% (0.46 1.00 0.02 0.02) = 43.891% kept T QG1 VAL 107 - QG1 VAL 83 14.23 +/- 2.42 0.758% * 62.4465% (0.75 10.00 0.02 0.02) = 11.094% kept T HG LEU 63 - QG1 VAL 83 19.48 +/- 2.50 0.162% * 27.0188% (0.33 10.00 0.02 0.02) = 1.028% kept HD3 LYS+ 112 - QG1 VAL 83 21.50 +/- 2.14 0.133% * 2.9596% (0.36 1.00 0.02 0.02) = 0.092% Distance limit 2.89 A violated in 20 structures by 2.81 A, eliminated. Peak unassigned. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 0.02, residual support = 0.02: T HG3 GLU- 25 - HA ILE 19 16.73 +/- 0.37 10.329% * 27.9530% (0.14 10.00 0.02 0.02) = 30.713% kept HB3 PHE 97 - HA ILE 19 16.24 +/- 0.71 12.199% * 19.0666% (0.92 1.00 0.02 0.02) = 24.742% kept QG GLU- 79 - HA ILE 19 12.24 +/- 0.78 65.501% * 3.1869% (0.15 1.00 0.02 0.02) = 22.205% kept HB2 PRO 58 - HA ILE 19 17.61 +/- 0.78 7.621% * 19.0666% (0.92 1.00 0.02 0.02) = 15.457% kept HB2 GLU- 100 - HA ILE 19 20.49 +/- 0.71 3.089% * 14.1878% (0.69 1.00 0.02 0.02) = 4.662% kept HB2 GLN 116 - HA ILE 19 23.72 +/- 0.64 1.262% * 16.5389% (0.80 1.00 0.02 0.02) = 2.219% kept Distance limit 3.68 A violated in 20 structures by 7.70 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.05, residual support = 25.4: O HN ALA 20 - HA ILE 19 2.20 +/- 0.01 99.997% * 99.7480% (0.73 5.05 25.45) = 100.000% kept HN PHE 45 - HA ILE 19 12.36 +/- 0.26 0.003% * 0.1680% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 19.61 +/- 0.50 0.000% * 0.0840% (0.15 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.49, residual support = 169.6: O HN ILE 19 - HA ILE 19 2.90 +/- 0.02 99.437% * 99.6198% (0.98 6.49 169.56) = 99.999% kept HN LEU 73 - HA ILE 19 7.05 +/- 0.22 0.498% * 0.1901% (0.61 0.02 4.11) = 0.001% HN VAL 42 - HA ILE 19 9.92 +/- 0.39 0.065% * 0.1901% (0.61 0.02 0.02) = 0.000% Distance limit 3.52 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 = 4.11: HA LEU 73 - HB ILE 19 2.71 +/- 0.40 100.000% *100.0000% (0.95 2.00 4.11) = 100.000% kept Distance limit 3.73 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 = 5.7, residual support = 169.5: O HN ILE 19 - HB ILE 19 2.38 +/- 0.23 98.011% * 98.8161% (0.65 5.70 169.56) = 99.989% kept HN LEU 73 - HB ILE 19 4.86 +/- 0.30 1.847% * 0.5174% (0.97 0.02 4.11) = 0.010% HN VAL 42 - HB ILE 19 7.28 +/- 0.31 0.141% * 0.5174% (0.97 0.02 0.02) = 0.001% HN LYS+ 106 - HB ILE 19 18.31 +/- 0.31 0.001% * 0.1491% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 169.5: O HG13 ILE 19 - QG2 ILE 19 2.92 +/- 0.12 98.120% * 93.0198% (0.28 4.89 169.56) = 99.980% kept QB ALA 34 - QG2 ILE 19 6.82 +/- 0.69 0.830% * 1.3550% (0.99 0.02 0.02) = 0.012% QG2 THR 23 - QG2 ILE 19 7.82 +/- 0.60 0.316% * 1.0448% (0.76 0.02 0.02) = 0.004% QG2 THR 39 - QG2 ILE 19 8.86 +/- 1.34 0.180% * 0.8292% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 74 - QG2 ILE 19 7.37 +/- 0.50 0.446% * 0.1850% (0.14 0.02 6.23) = 0.001% HG3 LYS+ 38 - QG2 ILE 19 13.33 +/- 2.68 0.060% * 1.1859% (0.87 0.02 0.02) = 0.001% QG2 ILE 56 - QG2 ILE 19 11.37 +/- 0.67 0.032% * 1.3401% (0.98 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 19 13.90 +/- 0.53 0.009% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 15.11 +/- 1.04 0.006% * 0.2109% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2335 (1.43, 0.69, 58.05 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 5.44, residual support = 169.5: O HG12 ILE 19 - QG2 ILE 19 3.03 +/- 0.11 88.229% * 96.7613% (0.95 1.00 5.44 169.56) = 99.974% kept HG LEU 73 - QG2 ILE 19 4.80 +/- 0.62 8.268% * 0.1978% (0.53 1.00 0.02 4.11) = 0.019% HB3 LYS+ 74 - QG2 ILE 19 5.36 +/- 0.47 3.294% * 0.1411% (0.38 1.00 0.02 6.23) = 0.005% T QB LEU 98 - QG2 ILE 19 10.86 +/- 0.53 0.045% * 0.6583% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 ILE 19 10.17 +/- 0.61 0.069% * 0.3685% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.37 +/- 0.98 0.039% * 0.3371% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 80 - QG2 ILE 19 12.71 +/- 2.01 0.023% * 0.3726% (0.99 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 13.74 +/- 0.71 0.011% * 0.2730% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 14.55 +/- 0.64 0.007% * 0.3685% (0.98 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 13.98 +/- 1.66 0.011% * 0.2128% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 17.79 +/- 0.79 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 18.43 +/- 1.62 0.002% * 0.1545% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.04 A, kept. Peak 2336 (2.01, 0.69, 58.05 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 4.8, residual support = 164.0: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 77.450% * 86.3709% (0.80 4.89 169.56) = 96.427% kept HG3 GLN 30 - QG2 ILE 19 3.20 +/- 0.99 22.443% * 11.0410% (0.22 2.25 14.92) = 3.572% kept HB2 GLN 17 - QG2 ILE 19 6.95 +/- 0.29 0.064% * 0.4069% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 7.89 +/- 0.44 0.032% * 0.4069% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 10.11 +/- 0.39 0.007% * 0.4398% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 12.38 +/- 1.12 0.002% * 0.2496% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.69 +/- 0.67 0.001% * 0.3201% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 17.32 +/- 0.57 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 20.45 +/- 0.64 0.000% * 0.3824% (0.87 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.75, 0.69, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 2.13, residual support = 14.9: HG2 GLN 30 - QG2 ILE 19 3.39 +/- 0.41 99.719% * 96.5712% (0.65 2.13 14.92) = 99.998% kept HB3 ASN 28 - QG2 ILE 19 9.64 +/- 0.47 0.230% * 0.5750% (0.41 0.02 0.02) = 0.001% HB3 HIS 122 - QG2 ILE 19 15.23 +/- 0.68 0.016% * 1.2132% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 16.71 +/- 2.13 0.013% * 1.3956% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 14.42 +/- 0.77 0.022% * 0.2450% (0.18 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 2338 (4.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 169.6: O HA ILE 19 - QG2 ILE 19 2.54 +/- 0.21 99.958% * 99.1429% (0.92 5.75 169.56) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.74 +/- 0.33 0.038% * 0.3737% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 14.86 +/- 0.60 0.003% * 0.2567% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 18.31 +/- 1.29 0.001% * 0.2267% (0.61 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2339 (8.73, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.68, residual support = 25.4: HN ALA 20 - QG2 ILE 19 2.77 +/- 0.14 99.952% * 97.9083% (0.31 3.68 25.45) = 99.999% kept HN PHE 45 - QG2 ILE 19 10.24 +/- 0.60 0.045% * 1.2523% (0.73 0.02 0.02) = 0.001% HN ALA 110 - QG2 ILE 19 16.56 +/- 0.66 0.002% * 0.8394% (0.49 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2340 (8.94, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.73, residual support = 169.5: HN ILE 19 - QG2 ILE 19 3.61 +/- 0.16 90.886% * 98.8230% (0.65 5.73 169.56) = 99.948% kept HN LEU 73 - QG2 ILE 19 5.49 +/- 0.48 7.915% * 0.5144% (0.97 0.02 4.11) = 0.045% HN VAL 42 - QG2 ILE 19 7.47 +/- 0.40 1.190% * 0.5144% (0.97 0.02 0.02) = 0.007% HN LYS+ 106 - QG2 ILE 19 16.72 +/- 0.54 0.009% * 0.1482% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.05 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.414, support = 0.0196, residual support = 0.0196: QD2 LEU 67 - HG13 ILE 19 10.95 +/- 2.00 9.818% * 39.2581% (0.69 0.02 0.02) = 42.437% kept QD1 LEU 40 - HG13 ILE 19 9.63 +/- 0.72 9.596% * 23.4959% (0.41 0.02 0.02) = 24.826% kept QD1 LEU 40 - HG LEU 71 6.94 +/- 0.78 66.449% * 3.3680% (0.06 0.02 0.02) = 24.642% kept QD2 LEU 67 - HG LEU 71 10.08 +/- 1.58 9.833% * 5.6275% (0.10 0.02 0.02) = 6.093% kept QG2 ILE 119 - HG13 ILE 19 15.82 +/- 0.97 0.511% * 15.8904% (0.28 0.02 0.02) = 0.893% QD1 ILE 103 - HG13 ILE 19 15.08 +/- 0.71 0.633% * 8.8183% (0.15 0.02 0.02) = 0.614% QD1 ILE 103 - HG LEU 71 11.92 +/- 0.66 2.673% * 1.2641% (0.02 0.02 0.02) = 0.372% QG2 ILE 119 - HG LEU 71 15.71 +/- 0.84 0.488% * 2.2778% (0.04 0.02 0.02) = 0.122% Distance limit 2.94 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.7, residual support = 169.5: HN ILE 19 - HG13 ILE 19 3.15 +/- 0.48 91.188% * 98.5999% (0.65 5.70 169.56) = 99.985% kept HN LEU 73 - HG13 ILE 19 6.63 +/- 0.47 1.280% * 0.5162% (0.97 0.02 4.11) = 0.007% HN VAL 42 - HG LEU 71 5.21 +/- 0.42 5.878% * 0.0740% (0.14 0.02 4.34) = 0.005% HN VAL 42 - HG13 ILE 19 8.14 +/- 0.63 0.382% * 0.5162% (0.97 0.02 0.02) = 0.002% HN LEU 73 - HG LEU 71 7.49 +/- 0.55 0.680% * 0.0740% (0.14 0.02 0.02) = 0.001% HN ILE 19 - HG LEU 71 7.72 +/- 0.79 0.586% * 0.0496% (0.09 0.02 0.02) = 0.000% HN LYS+ 106 - HG13 ILE 19 19.61 +/- 0.55 0.002% * 0.1487% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 17.14 +/- 0.57 0.005% * 0.0213% (0.04 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.02 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 14.9: HE22 GLN 30 - QG2 ILE 19 3.29 +/- 0.53 99.682% * 97.3475% (0.41 2.13 14.92) = 99.998% kept QE PHE 45 - QG2 ILE 19 8.98 +/- 0.58 0.289% * 0.4390% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.66 +/- 0.47 0.029% * 2.2135% (1.00 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 2344 (7.18, 0.69, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.02, residual support = 14.9: HE21 GLN 30 - QG2 ILE 19 3.24 +/- 0.60 99.421% * 97.4256% (1.00 2.02 14.92) = 99.995% kept HD1 TRP 27 - QG2 ILE 19 8.11 +/- 0.69 0.533% * 0.8402% (0.87 0.02 0.02) = 0.005% QD PHE 59 - QG2 ILE 19 12.58 +/- 0.83 0.043% * 0.8402% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 20.07 +/- 0.75 0.003% * 0.8941% (0.92 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.03 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.24, residual support = 14.9: HE22 GLN 30 - QD1 ILE 19 4.05 +/- 0.30 99.952% * 93.9742% (0.25 2.24 14.92) = 99.999% kept HN CYS 50 - QD1 ILE 19 17.25 +/- 0.55 0.019% * 2.6975% (0.80 0.02 0.02) = 0.001% HN TRP 49 - QD1 ILE 19 18.24 +/- 0.57 0.013% * 2.1792% (0.65 0.02 0.02) = 0.000% HN VAL 83 - QD1 ILE 19 18.23 +/- 1.39 0.015% * 1.1491% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.13 A, kept. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 17.37 +/- 0.80 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.84 A violated in 20 structures by 13.53 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 25.4: HA ILE 19 - QB ALA 20 3.84 +/- 0.02 99.801% * 98.7249% (0.92 3.85 25.45) = 99.999% kept HA GLU- 25 - QB ALA 20 11.92 +/- 0.25 0.113% * 0.5560% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.91 +/- 0.70 0.073% * 0.3819% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 17.22 +/- 0.63 0.013% * 0.3372% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.07 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 0.0199, residual support = 7.02: QE LYS+ 74 - QB ALA 20 5.60 +/- 0.89 80.598% * 25.4326% (0.90 0.02 8.18) = 85.781% kept HB2 PHE 72 - QB ALA 20 7.69 +/- 0.38 14.122% * 16.0552% (0.57 0.02 0.02) = 9.488% kept QB CYS 50 - QB ALA 20 9.61 +/- 0.88 3.891% * 26.1780% (0.92 0.02 0.02) = 4.262% kept HB3 ASP- 78 - QB ALA 20 11.54 +/- 0.83 1.198% * 4.9664% (0.18 0.02 0.02) = 0.249% HB3 ASN 69 - QB ALA 20 15.91 +/- 0.48 0.192% * 27.3678% (0.97 0.02 0.02) = 0.219% Distance limit 3.52 A violated in 17 structures by 1.87 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.916, support = 2.03, residual support = 5.0: HD2 HIS 22 - QB ALA 20 3.76 +/- 0.53 94.986% * 69.9728% (0.92 2.04 5.10) = 98.094% kept HN THR 23 - QB ALA 20 6.51 +/- 0.17 4.645% * 27.7595% (0.53 1.42 0.02) = 1.903% kept QE PHE 95 - QB ALA 20 10.72 +/- 0.98 0.236% * 0.3613% (0.49 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 13.39 +/- 0.58 0.057% * 0.6657% (0.90 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 20 14.04 +/- 0.71 0.042% * 0.7357% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.46 +/- 0.85 0.013% * 0.3905% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 15.79 +/- 0.86 0.021% * 0.1145% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.65, residual support = 14.6: HN CYS 21 - QB ALA 20 3.51 +/- 0.04 99.932% * 99.0736% (0.95 3.65 14.64) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.74 +/- 0.45 0.045% * 0.3476% (0.61 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 18.40 +/- 0.64 0.005% * 0.3015% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 15.78 +/- 0.82 0.013% * 0.1004% (0.18 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 18.49 +/- 0.59 0.005% * 0.1769% (0.31 0.02 0.02) = 0.000% Distance limit 3.77 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 = 3.73, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.08 +/- 0.08 99.990% * 97.9387% (0.31 3.73 15.23) = 100.000% kept HN PHE 45 - QB ALA 20 9.94 +/- 0.51 0.009% * 1.2341% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.91 +/- 0.68 0.001% * 0.8272% (0.49 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.511, support = 0.0198, residual support = 0.0198: HB VAL 41 - HB2 CYS 21 11.57 +/- 0.63 23.572% * 9.0526% (0.65 0.02 0.02) = 35.451% kept QB LYS+ 33 - HB2 CYS 21 10.56 +/- 0.90 42.248% * 4.7734% (0.34 0.02 0.02) = 33.505% kept HG12 ILE 103 - HB2 CYS 21 15.56 +/- 0.85 4.156% * 11.2053% (0.80 0.02 0.02) = 7.737% kept QB LYS+ 81 - HB2 CYS 21 13.98 +/- 1.33 8.860% * 3.1155% (0.22 0.02 0.02) = 4.586% kept QB LYS+ 106 - HB2 CYS 21 14.19 +/- 0.79 7.420% * 2.7693% (0.20 0.02 0.02) = 3.414% kept HB3 PRO 52 - HB2 CYS 21 18.74 +/- 1.40 1.446% * 13.7167% (0.98 0.02 0.02) = 3.296% kept QB LYS+ 66 - HB2 CYS 21 17.27 +/- 0.58 2.154% * 6.2738% (0.45 0.02 0.02) = 2.246% kept HB ILE 103 - HB2 CYS 21 18.08 +/- 0.89 1.678% * 7.3624% (0.53 0.02 0.02) = 2.052% kept HG2 ARG+ 54 - HB2 CYS 21 18.62 +/- 1.58 1.544% * 6.8115% (0.49 0.02 0.02) = 1.747% kept HG2 PRO 93 - HB2 CYS 21 16.64 +/- 1.12 3.006% * 3.1155% (0.22 0.02 0.02) = 1.556% kept HB3 ASP- 105 - HB2 CYS 21 18.66 +/- 0.86 1.392% * 6.2738% (0.45 0.02 0.02) = 1.451% kept HG3 PRO 68 - HB2 CYS 21 19.93 +/- 0.72 0.904% * 7.9226% (0.57 0.02 0.02) = 1.190% kept HG LEU 123 - HB2 CYS 21 22.72 +/- 1.48 0.443% * 13.7167% (0.98 0.02 0.02) = 1.009% kept HB3 GLN 90 - HB2 CYS 21 19.30 +/- 1.20 1.176% * 3.8908% (0.28 0.02 0.02) = 0.760% Distance limit 3.61 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 1.5, residual support = 7.07: QD1 LEU 73 - HB2 CYS 21 3.49 +/- 0.46 96.590% * 94.3053% (0.80 1.50 7.07) = 99.978% kept QD2 LEU 80 - HB2 CYS 21 8.00 +/- 2.21 2.039% * 0.6456% (0.41 0.02 0.02) = 0.014% QG2 VAL 41 - HB2 CYS 21 8.59 +/- 0.46 0.551% * 0.5894% (0.38 0.02 0.02) = 0.004% QD1 LEU 80 - HB2 CYS 21 10.22 +/- 2.44 0.528% * 0.3496% (0.22 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 12.03 +/- 0.62 0.071% * 1.2574% (0.80 0.02 0.02) = 0.001% QD2 LEU 98 - HB2 CYS 21 10.58 +/- 0.87 0.167% * 0.3496% (0.22 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.68 +/- 0.75 0.033% * 1.4496% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 16.16 +/- 0.83 0.012% * 0.7040% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 16.74 +/- 0.42 0.010% * 0.3496% (0.22 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.08 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.61, residual support = 28.0: O T HA CYS 21 - HB2 CYS 21 2.81 +/- 0.28 99.989% * 99.6850% (0.92 10.00 2.61 28.02) = 100.000% kept HA CYS 50 - HB2 CYS 21 14.99 +/- 0.98 0.006% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 17.69 +/- 0.88 0.002% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 19.06 +/- 0.88 0.001% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 18.75 +/- 1.06 0.002% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.699, support = 2.48, residual support = 4.8: HN THR 23 - HB2 CYS 21 4.09 +/- 0.38 83.298% * 20.0098% (0.53 1.61 4.49) = 56.387% kept HD2 HIS 22 - HB2 CYS 21 5.77 +/- 0.67 16.411% * 78.5483% (0.92 3.61 5.20) = 43.610% kept QE PHE 95 - HB2 CYS 21 11.61 +/- 1.20 0.219% * 0.2297% (0.49 0.02 0.02) = 0.002% HN LEU 67 - HB2 CYS 21 16.66 +/- 0.64 0.020% * 0.4232% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 17.42 +/- 0.84 0.015% * 0.4678% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 16.09 +/- 1.34 0.028% * 0.2483% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.20 +/- 1.03 0.009% * 0.0728% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.07 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.38, residual support = 28.0: O HN CYS 21 - HB2 CYS 21 2.60 +/- 0.37 99.966% * 98.9986% (0.95 3.38 28.02) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.52 +/- 0.90 0.030% * 0.3758% (0.61 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.89 +/- 0.89 0.003% * 0.1085% (0.18 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 19.27 +/- 1.08 0.001% * 0.1912% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 20.67 +/- 0.96 0.000% * 0.3259% (0.53 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.327, support = 0.0195, residual support = 0.0195: QB LYS+ 33 - HB3 CYS 21 10.31 +/- 0.77 49.002% * 4.7734% (0.23 0.02 0.02) = 40.210% kept HB VAL 41 - HB3 CYS 21 11.90 +/- 0.83 20.887% * 9.0526% (0.44 0.02 0.02) = 32.505% kept HG12 ILE 103 - HB3 CYS 21 15.97 +/- 0.95 3.652% * 11.2053% (0.55 0.02 0.02) = 7.034% kept QB LYS+ 81 - HB3 CYS 21 13.82 +/- 1.59 10.444% * 3.1155% (0.15 0.02 0.02) = 5.593% kept QB LYS+ 106 - HB3 CYS 21 14.82 +/- 0.69 5.697% * 2.7693% (0.14 0.02 0.02) = 2.712% kept HB3 PRO 52 - HB3 CYS 21 19.77 +/- 1.03 1.035% * 13.7167% (0.67 0.02 0.02) = 2.440% kept HB ILE 103 - HB3 CYS 21 18.46 +/- 0.99 1.521% * 7.3624% (0.36 0.02 0.02) = 1.925% kept QB LYS+ 66 - HB3 CYS 21 18.31 +/- 0.61 1.557% * 6.2738% (0.31 0.02 0.02) = 1.680% kept HG2 ARG+ 54 - HB3 CYS 21 19.79 +/- 1.24 1.023% * 6.8115% (0.33 0.02 0.02) = 1.198% kept HB3 ASP- 105 - HB3 CYS 21 19.53 +/- 0.84 1.066% * 6.2738% (0.31 0.02 0.02) = 1.150% kept HG2 PRO 93 - HB3 CYS 21 17.66 +/- 0.79 2.025% * 3.1155% (0.15 0.02 0.02) = 1.084% kept HG3 PRO 68 - HB3 CYS 21 20.81 +/- 0.77 0.732% * 7.9226% (0.39 0.02 0.02) = 0.998% HG LEU 123 - HB3 CYS 21 23.91 +/- 1.56 0.332% * 13.7167% (0.67 0.02 0.02) = 0.783% HB3 GLN 90 - HB3 CYS 21 19.79 +/- 1.12 1.027% * 3.8908% (0.19 0.02 0.02) = 0.687% Distance limit 3.71 A violated in 20 structures by 5.42 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 2.57 +/- 0.47 99.475% * 95.4718% (0.60 2.00 2.73) = 99.994% kept HB2 LYS+ 74 - HB3 CYS 21 6.93 +/- 0.54 0.517% * 1.0982% (0.69 0.02 10.34) = 0.006% HB3 LEU 40 - HB3 CYS 21 16.23 +/- 1.12 0.003% * 0.6231% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 17.39 +/- 1.50 0.002% * 0.8813% (0.55 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 19.66 +/- 1.14 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 22.34 +/- 1.84 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 21.55 +/- 1.13 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 21.81 +/- 0.65 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.55, support = 1.5, residual support = 7.06: QD1 LEU 73 - HB3 CYS 21 3.60 +/- 0.42 95.310% * 94.3053% (0.55 1.50 7.07) = 99.969% kept QD2 LEU 80 - HB3 CYS 21 7.74 +/- 2.49 3.341% * 0.6456% (0.28 0.02 0.02) = 0.024% QG2 VAL 41 - HB3 CYS 21 8.80 +/- 0.71 0.520% * 0.5894% (0.26 0.02 0.02) = 0.003% QD1 LEU 80 - HB3 CYS 21 10.02 +/- 2.61 0.585% * 0.3496% (0.15 0.02 0.02) = 0.002% QD1 LEU 63 - HB3 CYS 21 13.04 +/- 0.55 0.049% * 1.2574% (0.55 0.02 0.02) = 0.001% QD2 LEU 98 - HB3 CYS 21 10.84 +/- 0.97 0.154% * 0.3496% (0.15 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.65 +/- 0.75 0.024% * 1.4496% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 17.21 +/- 0.61 0.009% * 0.7040% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 17.31 +/- 0.62 0.009% * 0.3496% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.07 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.32, residual support = 28.0: O HN CYS 21 - HB3 CYS 21 3.52 +/- 0.16 99.875% * 98.9798% (0.65 3.32 28.02) = 100.000% kept HN LYS+ 33 - HB3 CYS 21 11.11 +/- 0.71 0.107% * 0.3828% (0.42 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.77 +/- 0.99 0.013% * 0.1105% (0.12 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 19.46 +/- 1.26 0.004% * 0.1948% (0.21 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 21.83 +/- 0.84 0.002% * 0.3321% (0.36 0.02 0.02) = 0.000% Distance limit 3.68 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 3.58 +/- 0.41 99.916% * 88.5610% (0.52 0.75 1.50) = 99.998% kept HN THR 39 - HB3 CYS 21 16.38 +/- 0.99 0.017% * 2.9260% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 15.07 +/- 0.76 0.025% * 1.7512% (0.39 0.02 0.02) = 0.000% HN ALA 61 - HB3 CYS 21 15.55 +/- 0.64 0.021% * 1.0551% (0.23 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 CYS 21 18.64 +/- 1.24 0.006% * 2.8554% (0.63 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 17.99 +/- 0.68 0.007% * 1.2717% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.94 +/- 1.13 0.007% * 1.1609% (0.26 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 23.41 +/- 1.34 0.001% * 0.4186% (0.09 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.04 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.419, support = 2.44, residual support = 4.64: HN THR 23 - HB3 CYS 21 3.15 +/- 0.60 93.030% * 21.5650% (0.36 2.00 4.49) = 79.006% kept HD2 HIS 22 - HB3 CYS 21 5.45 +/- 0.50 6.907% * 77.1824% (0.63 4.08 5.20) = 20.993% kept QE PHE 95 - HB3 CYS 21 12.73 +/- 1.10 0.041% * 0.1996% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 15.70 +/- 1.09 0.010% * 0.2157% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.75 +/- 0.74 0.006% * 0.3677% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 18.06 +/- 0.80 0.004% * 0.4063% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 20.31 +/- 0.70 0.002% * 0.0633% (0.11 0.02 0.02) = 0.000% Distance limit 4.04 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 = 2.41, residual support = 28.0: O T HA CYS 21 - HB3 CYS 21 2.44 +/- 0.16 99.997% * 99.6850% (0.63 10.00 2.41 28.02) = 100.000% kept HA CYS 50 - HB3 CYS 21 16.00 +/- 0.64 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 19.30 +/- 1.07 0.000% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 18.48 +/- 0.75 0.001% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 19.65 +/- 0.67 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.625, support = 3.39, residual support = 29.7: O HD2 HIS 22 - HB2 HIS 22 3.94 +/- 0.06 68.149% * 45.0052% (0.74 2.43 33.21) = 64.201% kept HN THR 23 - HB2 HIS 22 4.48 +/- 0.07 31.805% * 53.7699% (0.42 5.10 23.50) = 35.798% kept HD1 TRP 49 - HB2 HIS 22 15.39 +/- 1.08 0.021% * 0.3974% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 15.93 +/- 1.32 0.018% * 0.1952% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.65 +/- 0.44 0.002% * 0.3596% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.97 +/- 1.06 0.002% * 0.2109% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 21.79 +/- 0.84 0.002% * 0.0619% (0.12 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.87, support = 3.31, residual support = 32.3: O HD2 HIS 22 - HB3 HIS 22 3.06 +/- 0.26 76.202% * 73.2481% (0.95 3.04 33.21) = 90.186% kept HN THR 23 - HB3 HIS 22 3.76 +/- 0.22 23.790% * 25.5308% (0.18 5.73 23.50) = 9.814% kept HD1 TRP 49 - HB3 HIS 22 16.96 +/- 0.99 0.003% * 0.4251% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.73 +/- 1.06 0.001% * 0.4698% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.30 +/- 1.21 0.004% * 0.0785% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 22.27 +/- 0.45 0.001% * 0.2477% (0.49 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 23.5: QG2 THR 23 - HB3 HIS 22 3.15 +/- 0.45 99.942% * 96.0008% (0.34 3.34 23.50) = 99.999% kept QG2 THR 77 - HB3 HIS 22 11.43 +/- 0.60 0.054% * 1.6720% (0.99 0.02 0.02) = 0.001% QB ALA 88 - HB3 HIS 22 19.39 +/- 0.90 0.002% * 1.2250% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 23.99 +/- 2.10 0.001% * 0.6331% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.59 +/- 0.81 0.000% * 0.4690% (0.28 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.21, residual support = 12.7: HN ALA 47 - HB THR 46 3.97 +/- 0.12 97.385% * 98.4523% (0.38 3.21 12.69) = 99.958% kept QD PHE 95 - HB THR 46 7.72 +/- 1.08 2.615% * 1.5477% (0.95 0.02 0.02) = 0.042% Distance limit 4.06 A violated in 0 structures by 0.02 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 2.92 +/- 0.24 99.490% * 97.9705% (0.87 3.25 34.52) = 99.997% kept HN LYS+ 74 - HB THR 46 7.75 +/- 0.52 0.303% * 0.6814% (0.98 0.02 0.02) = 0.002% HN MET 92 - HB THR 46 8.55 +/- 0.61 0.198% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 14.54 +/- 0.84 0.008% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 29.32 +/- 3.36 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.511, support = 0.0198, residual support = 0.0198: QG2 THR 77 - HB2 HIS 22 10.59 +/- 0.60 43.365% * 12.9434% (0.64 1.00 0.02 0.02) = 66.417% kept HB3 LEU 80 - HB2 HIS 22 10.40 +/- 0.93 49.005% * 4.0306% (0.20 1.00 0.02 0.02) = 23.373% kept HB2 LEU 31 - HB2 HIS 22 15.62 +/- 0.87 4.437% * 6.0667% (0.30 1.00 0.02 0.02) = 3.185% kept QB ALA 88 - HB2 HIS 22 18.31 +/- 0.94 1.626% * 16.1643% (0.80 1.00 0.02 0.02) = 3.109% kept T HB2 LEU 63 - HB2 HIS 22 20.23 +/- 0.69 0.913% * 28.3087% (0.14 10.00 0.02 0.02) = 3.059% kept HG2 LYS+ 38 - HB2 HIS 22 25.27 +/- 2.09 0.267% * 13.5016% (0.67 1.00 0.02 0.02) = 0.426% HG2 LYS+ 99 - HB2 HIS 22 26.40 +/- 0.72 0.185% * 11.7377% (0.58 1.00 0.02 0.02) = 0.256% HG2 LYS+ 111 - HB2 HIS 22 25.88 +/- 0.80 0.202% * 7.2470% (0.36 1.00 0.02 0.02) = 0.174% Distance limit 3.86 A violated in 20 structures by 5.31 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 = 14.6: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.998% * 98.8188% (0.95 2.86 14.64) = 100.000% kept HN LYS+ 33 - HA ALA 20 14.09 +/- 0.60 0.002% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 20.19 +/- 0.62 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 17.74 +/- 0.93 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 20.90 +/- 0.68 0.000% * 0.2256% (0.31 0.02 0.02) = 0.000% Distance limit 2.94 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 8.35 +/- 0.31 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.13 A violated in 20 structures by 5.22 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.569, support = 0.0198, residual support = 0.0198: QG GLU- 79 - HA HIS 22 4.01 +/- 1.01 99.025% * 18.5628% (0.57 0.02 0.02) = 99.221% kept HB3 PHE 45 - HA HIS 22 10.14 +/- 0.58 0.885% * 13.7211% (0.42 0.02 0.02) = 0.656% QG GLN 32 - HA HIS 22 15.71 +/- 1.19 0.058% * 27.4474% (0.85 0.02 0.02) = 0.086% HB VAL 107 - HA HIS 22 19.22 +/- 0.65 0.019% * 26.5475% (0.82 0.02 0.02) = 0.028% QE LYS+ 112 - HA HIS 22 20.67 +/- 1.00 0.013% * 13.7211% (0.42 0.02 0.02) = 0.009% Distance limit 3.24 A violated in 10 structures by 0.86 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.267, support = 0.0198, residual support = 0.0198: T HB2 LEU 73 - HA HIS 22 8.24 +/- 0.59 61.421% * 28.4146% (0.26 10.00 0.02 0.02) = 93.952% kept HD2 LYS+ 74 - HA HIS 22 9.31 +/- 0.49 30.763% * 1.7898% (0.17 1.00 0.02 0.02) = 2.964% kept HB VAL 83 - HA HIS 22 13.00 +/- 1.15 4.350% * 8.1833% (0.76 1.00 0.02 0.02) = 1.916% kept HG3 PRO 93 - HA HIS 22 16.63 +/- 0.98 0.923% * 8.5362% (0.79 1.00 0.02 0.02) = 0.424% HB3 MET 92 - HA HIS 22 16.19 +/- 0.73 1.108% * 4.2014% (0.39 1.00 0.02 0.02) = 0.251% QD LYS+ 65 - HA HIS 22 18.39 +/- 0.97 0.529% * 7.4210% (0.69 1.00 0.02 0.02) = 0.211% QD LYS+ 38 - HA HIS 22 22.59 +/- 2.77 0.248% * 9.4340% (0.87 1.00 0.02 0.02) = 0.126% QD LYS+ 102 - HA HIS 22 23.76 +/- 1.13 0.110% * 9.8627% (0.91 1.00 0.02 0.02) = 0.059% QD LYS+ 106 - HA HIS 22 19.45 +/- 0.88 0.365% * 1.5768% (0.15 1.00 0.02 0.02) = 0.031% HB2 LYS+ 121 - HA HIS 22 25.13 +/- 0.55 0.077% * 7.0200% (0.65 1.00 0.02 0.02) = 0.029% HD2 LYS+ 111 - HA HIS 22 25.79 +/- 0.73 0.066% * 5.3768% (0.50 1.00 0.02 0.02) = 0.019% HB2 LEU 123 - HA HIS 22 28.18 +/- 1.00 0.040% * 8.1833% (0.76 1.00 0.02 0.02) = 0.018% Distance limit 3.39 A violated in 20 structures by 4.22 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 10.79 +/- 0.27 97.970% * 67.5049% (0.39 0.02 0.02) = 99.012% kept HN LEU 40 - HA HIS 22 20.64 +/- 0.47 2.030% * 32.4951% (0.19 0.02 0.02) = 0.988% Distance limit 3.53 A violated in 20 structures by 7.27 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 5.23, residual support = 25.7: O HN VAL 24 - HA THR 23 2.25 +/- 0.10 100.000% *100.0000% (0.64 5.23 25.66) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.39, residual support = 25.7: HN VAL 24 - HB THR 23 3.34 +/- 0.30 100.000% *100.0000% (0.49 5.39 25.66) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.08 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.74, residual support = 19.4: HN THR 23 - QG2 THR 23 3.24 +/- 0.47 64.265% * 63.0343% (0.73 4.80 19.31) = 97.562% kept HD2 HIS 22 - QG2 THR 23 5.42 +/- 0.62 2.848% * 35.1473% (0.76 2.54 23.50) = 2.410% kept HD1 TRP 49 - QB ALA 91 4.10 +/- 1.16 31.796% * 0.0341% (0.09 0.02 0.02) = 0.026% HN LEU 67 - QG2 THR 39 8.91 +/- 1.04 0.193% * 0.0798% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 23 8.86 +/- 0.82 0.169% * 0.0806% (0.22 0.02 1.98) = 0.000% HD21 ASN 35 - QG2 THR 39 9.51 +/- 1.60 0.299% * 0.0275% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 91 9.64 +/- 1.29 0.150% * 0.0261% (0.07 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 14.44 +/- 1.01 0.010% * 0.2486% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 14.82 +/- 0.52 0.008% * 0.3245% (0.90 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 11.01 +/- 1.92 0.096% * 0.0179% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 12.88 +/- 1.41 0.020% * 0.0553% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 10.35 +/- 1.23 0.090% * 0.0106% (0.03 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 16.54 +/- 1.04 0.004% * 0.1234% (0.34 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 13.33 +/- 0.60 0.014% * 0.0276% (0.08 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.34 +/- 0.71 0.001% * 0.3587% (0.99 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.94 +/- 1.41 0.006% * 0.0585% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 16.35 +/- 1.64 0.005% * 0.0616% (0.17 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 14.52 +/- 1.03 0.010% * 0.0291% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 19.85 +/- 0.83 0.001% * 0.1006% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 14.37 +/- 1.33 0.010% * 0.0085% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.29 +/- 0.59 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 19.11 +/- 0.70 0.002% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 25.11 +/- 1.31 0.000% * 0.0723% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 24.09 +/- 1.08 0.000% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 10.7: HB3 ASP- 86 - HA VAL 83 3.38 +/- 0.76 99.978% * 91.0567% (0.34 1.74 10.73) = 99.999% kept HG3 MET 96 - HA VAL 83 17.65 +/- 3.92 0.017% * 3.0733% (1.00 0.02 0.02) = 0.001% HG2 GLU- 29 - HA VAL 83 21.49 +/- 2.74 0.004% * 0.6842% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 29.72 +/- 3.86 0.001% * 2.8370% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 27.83 +/- 1.65 0.001% * 2.3487% (0.76 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.05 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.7: T HB2 ASP- 86 - HA VAL 83 2.69 +/- 0.42 99.970% * 99.6258% (0.98 10.00 2.25 10.73) = 100.000% kept HB2 ASP- 78 - HA VAL 83 11.58 +/- 1.39 0.027% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA VAL 83 17.42 +/- 3.37 0.003% * 0.0912% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 24.29 +/- 2.97 0.000% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 25.10 +/- 4.06 0.000% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 26.90 +/- 0.99 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.74, residual support = 87.3: O HN VAL 83 - HA VAL 83 2.79 +/- 0.01 99.992% * 98.9857% (0.57 4.74 87.28) = 100.000% kept HN CYS 50 - HA VAL 83 16.46 +/- 1.46 0.003% * 0.7113% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 15.74 +/- 1.91 0.005% * 0.3030% (0.41 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 10.7: HN ASP- 86 - HA VAL 83 3.28 +/- 0.17 99.992% * 97.0740% (0.95 2.25 10.73) = 100.000% kept HN GLN 30 - HA VAL 83 20.26 +/- 2.87 0.003% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 19.03 +/- 2.95 0.004% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 24.81 +/- 3.85 0.001% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 26.10 +/- 3.46 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 32.40 +/- 2.79 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.717, support = 0.0199, residual support = 8.19: HD1 TRP 87 - HA VAL 83 4.52 +/- 0.12 96.177% * 16.2579% (0.73 0.02 8.23) = 98.211% kept HE3 TRP 87 - HA VAL 83 8.01 +/- 0.47 3.298% * 6.2250% (0.28 0.02 8.23) = 1.290% kept HN ALA 91 - HA VAL 83 11.13 +/- 0.44 0.448% * 14.4837% (0.65 0.02 0.02) = 0.407% HN TRP 27 - HA VAL 83 16.15 +/- 2.51 0.063% * 21.1793% (0.95 0.02 0.02) = 0.084% HN ALA 61 - HA VAL 83 23.91 +/- 1.21 0.005% * 12.6757% (0.57 0.02 0.02) = 0.004% HN THR 39 - HA VAL 83 28.56 +/- 3.31 0.002% * 17.1105% (0.76 0.02 0.02) = 0.002% HN GLU- 36 - HA VAL 83 27.33 +/- 3.61 0.003% * 7.6371% (0.34 0.02 0.02) = 0.001% HN LYS+ 102 - HA VAL 83 25.38 +/- 4.04 0.004% * 4.4308% (0.20 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 18 structures by 0.81 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 1.47, residual support = 5.4: QD2 LEU 80 - HA VAL 24 5.27 +/- 3.86 68.489% * 73.2004% (0.41 1.50 5.46) = 97.450% kept QD1 LEU 80 - HA VAL 24 7.38 +/- 3.91 4.541% * 17.7936% (0.22 0.67 5.46) = 1.571% kept QD1 LEU 73 - HA VAL 24 4.85 +/- 0.72 26.146% * 1.9010% (0.80 0.02 0.02) = 0.966% QG2 VAL 41 - HA VAL 24 8.84 +/- 0.94 0.512% * 0.8910% (0.38 0.02 0.02) = 0.009% QD2 LEU 98 - HA VAL 24 9.98 +/- 1.20 0.265% * 0.5285% (0.22 0.02 0.02) = 0.003% QD1 LEU 63 - HA VAL 24 14.32 +/- 0.74 0.023% * 1.9010% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HA VAL 24 16.09 +/- 0.84 0.012% * 2.1915% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HA VAL 24 18.14 +/- 0.71 0.005% * 1.0644% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 17.51 +/- 0.97 0.007% * 0.5285% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 9 structures by 2.12 A, eliminated. Peak unassigned. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.6: O T HB VAL 24 - HA VAL 24 2.44 +/- 0.21 99.986% * 98.9275% (1.00 10.00 3.97 65.58) = 100.000% kept QB GLN 32 - HA VAL 24 11.13 +/- 0.58 0.013% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 22.79 +/- 1.10 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.27 +/- 1.21 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 18.52 +/- 1.39 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 22.53 +/- 0.87 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 2.51, residual support = 21.1: T HB3 TRP 27 - HA VAL 24 3.58 +/- 0.17 99.946% * 99.7179% (1.00 10.00 2.51 21.08) = 100.000% kept QE LYS+ 106 - HA VAL 24 15.26 +/- 1.17 0.019% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 16.54 +/- 1.10 0.011% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 15.96 +/- 1.02 0.014% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 18.24 +/- 1.13 0.006% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 19.49 +/- 1.58 0.005% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.20 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.34, residual support = 65.6: O HN VAL 24 - HA VAL 24 2.77 +/- 0.04 100.000% *100.0000% (0.97 4.34 65.58) = 100.000% kept Distance limit 3.35 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 = 0.863, support = 5.56, residual support = 32.8: O HN GLU- 25 - HA VAL 24 3.57 +/- 0.03 74.065% * 65.6525% (0.92 5.64 36.38) = 84.775% kept HN ASN 28 - HA VAL 24 4.30 +/- 0.28 25.601% * 34.1088% (0.53 5.14 13.01) = 15.224% kept HN ASP- 44 - HA VAL 24 9.06 +/- 0.86 0.334% * 0.2387% (0.95 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.13, residual support = 21.1: HN TRP 27 - HA VAL 24 3.18 +/- 0.19 99.969% * 94.8160% (0.45 3.13 21.08) = 100.000% kept HD1 TRP 87 - HA VAL 24 15.64 +/- 1.80 0.010% * 1.3394% (0.99 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 24 15.82 +/- 0.60 0.007% * 1.1722% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.71 +/- 1.06 0.003% * 1.3246% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 18.14 +/- 1.43 0.003% * 0.9282% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 16.71 +/- 0.80 0.005% * 0.2367% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 18.13 +/- 0.89 0.003% * 0.1829% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 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 = 3.3, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.986% * 98.9402% (0.98 10.00 3.30 65.58) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.25 +/- 1.13 0.006% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 10.95 +/- 0.29 0.005% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.65 +/- 1.38 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 16.39 +/- 1.42 0.001% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 15.27 +/- 1.12 0.001% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.75 +/- 0.55 0.000% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 14.78 +/- 1.18 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.93 +/- 0.81 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 22.71 +/- 1.61 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.35 +/- 1.38 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 25.76 +/- 1.89 0.000% * 0.1009% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.43, residual support = 65.6: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.996% * 97.9768% (1.00 3.43 65.58) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.51 +/- 0.69 0.003% * 0.3319% (0.58 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 20.07 +/- 1.34 0.000% * 0.5611% (0.98 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 16.39 +/- 1.42 0.001% * 0.1275% (0.22 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 20.58 +/- 0.84 0.000% * 0.3379% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.75 +/- 0.55 0.000% * 0.0754% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 24.96 +/- 1.90 0.000% * 0.3703% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 24.22 +/- 0.85 0.000% * 0.2191% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.788, support = 1.47, residual support = 5.28: QD2 LEU 80 - HB VAL 24 4.00 +/- 4.65 84.732% * 77.6653% (0.80 1.50 5.46) = 96.762% kept QD1 LEU 73 - HB VAL 24 6.57 +/- 1.09 14.959% * 14.7036% (0.41 0.55 0.02) = 3.234% kept QG1 VAL 83 - HB VAL 24 7.61 +/- 3.59 0.175% * 1.1218% (0.87 0.02 0.02) = 0.003% QD1 LEU 104 - HB2 PRO 68 12.95 +/- 1.02 0.024% * 0.7383% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.41 +/- 0.36 0.042% * 0.3145% (0.24 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 15.21 +/- 1.23 0.019% * 0.5317% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 18.37 +/- 1.60 0.007% * 1.2481% (0.97 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.55 +/- 1.23 0.018% * 0.3225% (0.25 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.68 +/- 0.79 0.007% * 0.5846% (0.45 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 18.61 +/- 1.21 0.004% * 0.9883% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 14.25 +/- 0.58 0.013% * 0.3145% (0.24 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 22.79 +/- 1.74 0.000% * 0.6126% (0.47 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 25.64 +/- 2.11 0.000% * 0.6636% (0.51 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 26.00 +/- 0.72 0.000% * 0.1908% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 1 structures by 0.07 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 3.96, residual support = 65.4: O T HA VAL 24 - HB VAL 24 2.44 +/- 0.21 93.339% * 96.2206% (0.90 10.00 3.97 65.58) = 99.775% kept O HD2 PRO 68 - HB2 PRO 68 3.85 +/- 0.00 6.655% * 3.0383% (0.10 1.00 5.47 35.41) = 0.225% HA LYS+ 38 - HB2 PRO 68 14.06 +/- 2.27 0.006% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 22.79 +/- 1.10 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.05 +/- 1.56 0.000% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 24.46 +/- 1.69 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.12 +/- 0.02 99.992% * 98.6521% (0.92 10.00 3.30 65.58) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.68 +/- 0.45 0.006% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 21.65 +/- 1.38 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 15.98 +/- 1.22 0.001% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 18.77 +/- 1.46 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.17 +/- 2.04 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 20.53 +/- 1.70 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 24.74 +/- 3.82 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.425, support = 5.83, residual support = 33.0: HN GLU- 25 - HB VAL 24 3.98 +/- 0.38 38.477% * 48.4843% (0.53 5.86 36.38) = 59.861% kept O HN ASN 69 - HB2 PRO 68 3.66 +/- 0.50 57.289% * 19.6443% (0.20 6.20 29.68) = 36.112% kept HN ASN 28 - HB VAL 24 6.07 +/- 0.49 4.019% * 31.2116% (0.92 2.15 13.01) = 4.025% kept HN ASP- 44 - HB VAL 24 10.30 +/- 1.30 0.203% * 0.1779% (0.57 0.02 0.02) = 0.001% HN ASP- 44 - HB2 PRO 68 16.52 +/- 0.55 0.008% * 0.1053% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.59 +/- 0.64 0.001% * 0.1716% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 22.79 +/- 1.59 0.001% * 0.1072% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.20 +/- 0.86 0.001% * 0.0978% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.14 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.53 +/- 0.31 100.000% * 99.7479% (0.38 4.68 65.58) = 100.000% kept HN VAL 24 - HB2 PRO 68 24.95 +/- 1.17 0.000% * 0.2521% (0.22 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.09, residual support = 65.6: HN VAL 24 - QG1 VAL 24 2.07 +/- 0.38 100.000% *100.0000% (0.73 4.09 65.58) = 100.000% kept Distance limit 3.10 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 = 0.407, support = 6.08, residual support = 125.7: O HN GLU- 25 - HB2 GLU- 25 2.73 +/- 0.46 97.770% * 70.7745% (0.41 6.13 126.89) = 99.086% kept HN ASN 28 - HB2 GLU- 25 5.51 +/- 0.20 2.223% * 28.7222% (0.98 1.04 4.08) = 0.914% HN ASP- 44 - HB2 GLU- 25 14.24 +/- 0.70 0.007% * 0.2516% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.20 +/- 0.49 0.000% * 0.2516% (0.45 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.421, support = 5.85, residual support = 124.8: O HN GLU- 25 - HB3 GLU- 25 2.53 +/- 0.65 97.506% * 58.8243% (0.41 5.92 126.89) = 98.264% kept HN ASN 28 - HB3 GLU- 25 5.64 +/- 0.27 2.488% * 40.7424% (0.98 1.72 4.08) = 1.736% kept HN ASP- 44 - HB3 GLU- 25 14.39 +/- 0.87 0.006% * 0.2167% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.53 +/- 0.79 0.000% * 0.2167% (0.45 0.02 0.02) = 0.000% Distance limit 3.40 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 = 5.27, residual support = 28.9: HN THR 26 - HB3 GLU- 25 3.23 +/- 0.19 99.997% * 98.7482% (0.34 5.27 28.91) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.60 +/- 0.71 0.003% * 0.8395% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 29.12 +/- 1.37 0.000% * 0.4123% (0.38 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.42 +/- 0.08 98.879% * 88.7687% (0.26 2.00 2.00) = 99.985% kept HN GLN 32 - HA GLU- 25 9.29 +/- 0.47 0.254% * 3.4222% (1.00 0.02 0.02) = 0.010% HN LEU 80 - HA SER 82 7.84 +/- 0.39 0.745% * 0.3422% (0.10 0.02 0.34) = 0.003% HN LEU 80 - HA GLU- 25 12.08 +/- 2.06 0.070% * 1.0563% (0.31 0.02 0.02) = 0.001% HN ALA 34 - HA GLU- 25 12.74 +/- 0.38 0.037% * 1.4069% (0.41 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 25 17.52 +/- 2.57 0.007% * 2.7403% (0.80 0.02 0.02) = 0.000% HN GLN 32 - HA SER 82 23.53 +/- 3.66 0.001% * 1.1086% (0.32 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 19.05 +/- 1.50 0.004% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 22.82 +/- 0.92 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 25.97 +/- 3.21 0.001% * 0.4558% (0.13 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.52, support = 5.36, residual support = 103.3: O HN GLU- 25 - HA GLU- 25 2.73 +/- 0.04 83.569% * 44.9716% (0.41 5.92 126.89) = 80.796% kept HN ASN 28 - HA GLU- 25 3.60 +/- 0.18 16.413% * 54.4233% (0.98 3.01 4.08) = 19.203% kept HN ASP- 44 - HA GLU- 25 13.23 +/- 0.59 0.007% * 0.1656% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 13.79 +/- 3.32 0.008% * 0.0492% (0.13 0.02 0.02) = 0.000% HN ASN 28 - HA SER 82 17.42 +/- 3.66 0.002% * 0.1173% (0.32 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 18.86 +/- 1.60 0.001% * 0.0537% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.15 +/- 0.53 0.000% * 0.1656% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 32.78 +/- 1.47 0.000% * 0.0537% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.317, support = 3.39, residual support = 6.3: HN ALA 84 - HA SER 82 4.01 +/- 0.06 70.560% * 46.6611% (0.20 4.22 7.23) = 70.564% kept HD21 ASN 28 - HA GLU- 25 4.67 +/- 0.14 28.793% * 47.6955% (0.61 1.40 4.08) = 29.433% kept HE21 GLN 32 - HA GLU- 25 11.39 +/- 1.73 0.265% * 0.2508% (0.22 0.02 0.02) = 0.001% HZ2 TRP 87 - HA SER 82 10.01 +/- 0.39 0.304% * 0.1500% (0.13 0.02 0.02) = 0.001% HN ALA 84 - HA GLU- 25 15.62 +/- 2.32 0.027% * 0.6833% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HA SER 82 16.27 +/- 4.53 0.032% * 0.2213% (0.20 0.02 0.02) = 0.000% HZ2 TRP 87 - HA GLU- 25 18.53 +/- 1.37 0.008% * 0.4631% (0.41 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 23.31 +/- 0.59 0.002% * 1.1165% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 24.12 +/- 1.00 0.002% * 1.0656% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 24.26 +/- 0.96 0.001% * 0.6833% (0.61 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 22.63 +/- 1.15 0.002% * 0.3452% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 22.45 +/- 1.32 0.002% * 0.2213% (0.20 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 27.92 +/- 0.82 0.001% * 0.3617% (0.32 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 26.13 +/- 4.62 0.001% * 0.0812% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.23, residual support = 4.08: HB2 ASN 28 - HA GLU- 25 3.24 +/- 0.34 96.902% * 91.6555% (0.99 1.23 4.08) = 99.987% kept HB2 ASP- 86 - HA SER 82 6.15 +/- 0.60 2.673% * 0.3526% (0.24 0.02 0.02) = 0.011% HB2 ASP- 78 - HA SER 82 10.53 +/- 1.19 0.274% * 0.2945% (0.20 0.02 0.02) = 0.001% QE LYS+ 33 - HA GLU- 25 12.84 +/- 2.00 0.039% * 1.4957% (1.00 0.02 0.02) = 0.001% HB2 ASN 35 - HA GLU- 25 13.57 +/- 0.96 0.023% * 0.5626% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 12.99 +/- 0.92 0.029% * 0.2967% (0.20 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 15.81 +/- 1.24 0.008% * 0.9092% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 25 17.74 +/- 2.11 0.004% * 1.0885% (0.73 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 12.52 +/- 0.49 0.041% * 0.0961% (0.06 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 18.11 +/- 3.97 0.004% * 0.4813% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.45 +/- 1.29 0.001% * 1.3838% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 25.11 +/- 2.97 0.000% * 0.4845% (0.32 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.38 +/- 0.97 0.001% * 0.2029% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 27.84 +/- 1.51 0.000% * 0.4483% (0.30 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 26.93 +/- 4.03 0.000% * 0.1822% (0.12 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 34.10 +/- 1.93 0.000% * 0.0657% (0.04 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 1 structures by 0.06 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.309, support = 0.0195, residual support = 6.62: QB ALA 84 - HA SER 82 4.55 +/- 0.10 90.267% * 2.6264% (0.32 0.02 7.23) = 91.450% kept HB2 LEU 31 - HA GLU- 25 8.05 +/- 0.56 3.291% * 2.7903% (0.34 0.02 0.02) = 3.542% kept HB3 LEU 80 - HA SER 82 7.48 +/- 0.33 4.684% * 1.2898% (0.16 0.02 0.34) = 2.331% kept HB3 LEU 80 - HA GLU- 25 11.50 +/- 2.56 0.594% * 3.9817% (0.49 0.02 0.02) = 0.912% HB3 LEU 73 - HA GLU- 25 10.68 +/- 0.64 0.579% * 3.3630% (0.41 0.02 0.02) = 0.752% QB ALA 84 - HA GLU- 25 14.34 +/- 1.57 0.114% * 8.1077% (0.99 0.02 0.02) = 0.358% HG LEU 98 - HA GLU- 25 15.68 +/- 1.36 0.062% * 7.7381% (0.95 0.02 0.02) = 0.184% HG3 LYS+ 33 - HA GLU- 25 13.89 +/- 1.67 0.162% * 2.2744% (0.28 0.02 0.02) = 0.142% HB3 ASP- 44 - HA GLU- 25 16.07 +/- 0.93 0.049% * 5.9400% (0.73 0.02 0.02) = 0.113% HB VAL 42 - HA GLU- 25 16.22 +/- 0.42 0.044% * 2.7903% (0.34 0.02 0.02) = 0.048% HB3 PRO 93 - HA GLU- 25 20.42 +/- 1.02 0.011% * 8.1620% (1.00 0.02 0.02) = 0.036% HG3 LYS+ 106 - HA GLU- 25 20.20 +/- 1.27 0.013% * 5.2918% (0.65 0.02 0.02) = 0.026% HB3 PRO 93 - HA SER 82 18.71 +/- 0.89 0.020% * 2.6440% (0.32 0.02 0.02) = 0.020% HB2 LEU 63 - HA GLU- 25 21.66 +/- 0.97 0.008% * 4.9615% (0.61 0.02 0.02) = 0.015% HG3 LYS+ 102 - HA GLU- 25 21.11 +/- 1.80 0.011% * 3.6674% (0.45 0.02 0.02) = 0.015% HB3 ASP- 44 - HA SER 82 19.68 +/- 1.03 0.015% * 1.9242% (0.24 0.02 0.02) = 0.011% HB3 LEU 73 - HA SER 82 19.15 +/- 2.03 0.021% * 1.0894% (0.13 0.02 0.02) = 0.009% HG LEU 98 - HA SER 82 23.96 +/- 3.52 0.006% * 2.5067% (0.31 0.02 0.02) = 0.006% QB ALA 124 - HA GLU- 25 27.22 +/- 1.29 0.002% * 7.0957% (0.87 0.02 0.02) = 0.006% HB2 LEU 31 - HA SER 82 21.41 +/- 3.97 0.013% * 0.9039% (0.11 0.02 0.02) = 0.004% HG3 LYS+ 106 - HA SER 82 23.60 +/- 3.04 0.006% * 1.7142% (0.21 0.02 0.02) = 0.004% HG3 LYS+ 65 - HA GLU- 25 25.02 +/- 1.01 0.003% * 2.7903% (0.34 0.02 0.02) = 0.004% HG2 LYS+ 111 - HA GLU- 25 26.09 +/- 1.18 0.003% * 2.2744% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA GLU- 25 29.42 +/- 0.83 0.001% * 4.3037% (0.53 0.02 0.02) = 0.002% HG2 LYS+ 111 - HA SER 82 23.37 +/- 1.49 0.005% * 0.7368% (0.09 0.02 0.02) = 0.002% HB VAL 42 - HA SER 82 24.30 +/- 1.95 0.004% * 0.9039% (0.11 0.02 0.02) = 0.002% HB2 LEU 63 - HA SER 82 26.70 +/- 1.11 0.002% * 1.6072% (0.20 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 27.31 +/- 0.89 0.002% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 102 - HA SER 82 29.55 +/- 4.30 0.002% * 1.1880% (0.15 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 31.77 +/- 1.52 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 33 - HA SER 82 27.48 +/- 3.19 0.002% * 0.7368% (0.09 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 30.61 +/- 1.19 0.001% * 0.9039% (0.11 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 20 structures by 1.00 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.717, support = 0.0196, residual support = 0.0196: QG2 VAL 108 - HA GLU- 25 15.80 +/- 1.58 35.255% * 22.9376% (0.92 0.02 0.02) = 59.227% kept QG2 VAL 108 - HA SER 82 15.62 +/- 2.58 42.589% * 7.4304% (0.30 0.02 0.02) = 23.177% kept HB2 LEU 104 - HA GLU- 25 21.27 +/- 1.01 6.059% * 19.8967% (0.80 0.02 0.02) = 8.830% kept QD1 ILE 119 - HA GLU- 25 22.21 +/- 0.70 4.645% * 12.0948% (0.49 0.02 0.02) = 4.114% kept HG LEU 63 - HA GLU- 25 22.69 +/- 0.88 4.228% * 5.5320% (0.22 0.02 0.02) = 1.713% kept HG3 LYS+ 112 - HA GLU- 25 29.30 +/- 1.55 0.924% * 15.0711% (0.61 0.02 0.02) = 1.020% kept QD1 ILE 119 - HA SER 82 24.39 +/- 0.75 2.553% * 3.9180% (0.16 0.02 0.02) = 0.733% HB2 LEU 104 - HA SER 82 28.13 +/- 2.82 1.177% * 6.4453% (0.26 0.02 0.02) = 0.556% HG3 LYS+ 112 - HA SER 82 27.57 +/- 1.74 1.293% * 4.8821% (0.20 0.02 0.02) = 0.462% HG LEU 63 - HA SER 82 27.50 +/- 1.31 1.276% * 1.7920% (0.07 0.02 0.02) = 0.167% Distance limit 3.85 A violated in 20 structures by 9.42 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.258, support = 2.35, residual support = 13.1: HB2 GLU- 29 - HA THR 26 2.69 +/- 0.59 87.575% * 15.6644% (0.22 1.13 1.94) = 58.469% kept HB2 GLU- 25 - HA THR 26 4.23 +/- 0.46 12.405% * 78.5464% (0.31 4.07 28.91) = 41.530% kept HB3 ASP- 76 - HA THR 26 14.28 +/- 0.82 0.007% * 1.1206% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 14.52 +/- 0.63 0.006% * 1.1206% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 15.21 +/- 1.41 0.005% * 0.5137% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 18.25 +/- 0.48 0.001% * 0.6082% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 20.59 +/- 1.12 0.001% * 1.1820% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.14 +/- 0.58 0.000% * 0.8583% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 22.38 +/- 1.39 0.000% * 0.3857% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.05 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.72, residual support = 35.7: O HN THR 26 - HA THR 26 2.82 +/- 0.03 99.996% * 98.6039% (0.34 4.72 35.74) = 100.000% kept HN LEU 71 - HA THR 26 15.08 +/- 0.37 0.004% * 0.9363% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 28.54 +/- 0.54 0.000% * 0.4598% (0.38 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.371, support = 1.22, residual support = 2.82: HN GLU- 29 - HA THR 26 3.01 +/- 0.19 92.956% * 13.2903% (0.22 0.92 1.94) = 68.060% kept HN GLN 30 - HA THR 26 4.66 +/- 0.29 7.036% * 82.4006% (0.69 1.85 4.69) = 31.940% kept HN GLU- 14 - HA THR 26 16.85 +/- 2.72 0.005% * 1.2727% (0.98 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 19.47 +/- 0.70 0.001% * 1.0845% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 21.01 +/- 1.31 0.001% * 1.1644% (0.90 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 21.37 +/- 1.71 0.001% * 0.7875% (0.61 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.394, support = 2.19, residual support = 13.8: HN THR 23 - HB THR 26 3.35 +/- 0.26 92.678% * 68.6254% (0.38 2.25 14.21) = 97.009% kept HD2 HIS 22 - HB THR 26 5.74 +/- 1.01 7.302% * 26.8507% (0.99 0.33 0.02) = 2.990% kept HD21 ASN 35 - HB THR 26 15.99 +/- 1.00 0.009% * 1.1164% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 16.48 +/- 0.80 0.008% * 0.5544% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 20.36 +/- 0.79 0.002% * 1.6109% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.39 +/- 0.45 0.001% * 1.2421% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 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 = 4.42, residual support = 22.1: HN TRP 27 - HB THR 26 3.21 +/- 0.12 99.982% * 98.0693% (0.84 4.42 22.09) = 100.000% kept HN GLU- 36 - HB THR 26 15.51 +/- 0.36 0.008% * 0.2587% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 18.14 +/- 0.56 0.003% * 0.4766% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 26 19.97 +/- 0.88 0.002% * 0.4610% (0.87 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.67 +/- 0.62 0.002% * 0.2185% (0.41 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 20.29 +/- 0.70 0.002% * 0.2587% (0.49 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 21.02 +/- 1.06 0.001% * 0.1640% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 24.52 +/- 1.12 0.001% * 0.0931% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.16, residual support = 35.7: O HN THR 26 - HB THR 26 1.99 +/- 0.05 100.000% * 99.8152% (0.80 4.16 35.74) = 100.000% kept HN LEU 71 - HB THR 26 15.75 +/- 0.44 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.189, support = 0.745, residual support = 2.68: HA CYS 21 - QG2 THR 26 2.59 +/- 0.36 99.315% * 23.7665% (0.18 0.75 2.73) = 98.053% kept HA ALA 20 - QG2 THR 26 6.08 +/- 0.36 0.632% * 74.0527% (0.87 0.47 0.02) = 1.946% kept HA LEU 71 - QG2 THR 26 9.73 +/- 0.54 0.051% * 0.5584% (0.15 0.02 0.02) = 0.001% HA LYS+ 102 - QG2 THR 26 17.03 +/- 0.91 0.002% * 1.6224% (0.45 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.859, support = 0.0198, residual support = 0.0198: HB2 GLU- 14 - QG2 THR 26 11.40 +/- 2.04 59.716% * 18.7520% (0.92 0.02 0.02) = 71.296% kept HB2 PRO 93 - QG2 THR 26 15.42 +/- 0.56 11.165% * 12.3210% (0.61 0.02 0.02) = 8.759% kept HG2 MET 11 - QG2 THR 26 17.87 +/- 3.60 6.510% * 19.2160% (0.95 0.02 0.02) = 7.965% kept HG3 PRO 52 - QG2 THR 26 18.12 +/- 1.10 4.144% * 17.6208% (0.87 0.02 0.02) = 4.649% kept HG2 PRO 58 - QG2 THR 26 19.64 +/- 0.49 2.545% * 17.6208% (0.87 0.02 0.02) = 2.856% kept HB VAL 108 - QG2 THR 26 16.89 +/- 0.61 6.676% * 5.0653% (0.25 0.02 0.02) = 2.153% kept HB2 PRO 68 - QG2 THR 26 16.66 +/- 0.85 6.851% * 3.1343% (0.15 0.02 0.02) = 1.367% kept HB2 ARG+ 54 - QG2 THR 26 20.02 +/- 1.00 2.393% * 6.2698% (0.31 0.02 0.02) = 0.955% Distance limit 3.35 A violated in 20 structures by 6.97 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 4.69: T HG2 GLN 30 - QG2 THR 26 3.49 +/- 0.20 98.439% * 99.5048% (0.99 10.00 0.75 4.69) = 99.996% kept HB3 ASN 28 - QG2 THR 26 7.05 +/- 0.21 1.551% * 0.2584% (0.97 1.00 0.02 0.19) = 0.004% QE LYS+ 121 - QG2 THR 26 18.97 +/- 2.23 0.006% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.66 +/- 0.59 0.004% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.19 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.8, residual support = 29.1: QD1 LEU 73 - HB3 TRP 27 1.99 +/- 0.37 99.765% * 97.9652% (1.00 3.80 29.12) = 99.999% kept QD2 LEU 80 - HB3 TRP 27 7.69 +/- 3.44 0.216% * 0.4132% (0.80 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 TRP 27 12.18 +/- 0.50 0.003% * 0.5160% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 TRP 27 11.11 +/- 3.03 0.014% * 0.0904% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 13.75 +/- 0.62 0.001% * 0.2921% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 16.54 +/- 0.49 0.000% * 0.4310% (0.84 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 15.39 +/- 0.66 0.001% * 0.2921% (0.57 0.02 0.02) = 0.000% Distance limit 3.44 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 = 2.51, residual support = 21.1: T HA VAL 24 - HB3 TRP 27 3.58 +/- 0.17 99.948% * 98.5200% (0.76 10.00 2.51 21.08) = 100.000% kept T HA LYS+ 38 - HB3 TRP 27 15.62 +/- 0.80 0.015% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 15.75 +/- 1.14 0.015% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 TRP 27 15.94 +/- 3.20 0.022% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.18 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 21.1: HA VAL 24 - HB2 TRP 27 2.13 +/- 0.17 99.999% * 99.1878% (0.97 3.00 21.08) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.56 +/- 0.70 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 16.95 +/- 0.67 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 20.85 +/- 1.03 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.897, support = 4.31, residual support = 29.1: QD1 LEU 73 - HB2 TRP 27 3.30 +/- 0.44 93.060% * 97.7816% (0.90 4.31 29.12) = 99.963% kept QD2 LEU 80 - HB2 TRP 27 6.83 +/- 3.44 6.607% * 0.4956% (0.98 0.02 0.02) = 0.036% QG1 VAL 83 - HB2 TRP 27 10.38 +/- 2.85 0.286% * 0.1898% (0.38 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 TRP 27 13.46 +/- 0.56 0.023% * 0.4535% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.41 +/- 0.68 0.007% * 0.4223% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 17.66 +/- 0.55 0.005% * 0.5012% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 15.07 +/- 0.67 0.012% * 0.1561% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.05 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 3.27, residual support = 19.5: QD1 LEU 31 - HA ASN 28 3.02 +/- 0.35 100.000% *100.0000% (0.76 3.27 19.50) = 100.000% kept Distance limit 3.59 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 = 4.23, residual support = 87.8: O T HA GLU- 29 - HG3 GLU- 29 3.19 +/- 0.26 99.774% * 97.0747% (0.22 10.00 4.23 87.84) = 99.997% kept T HA LYS+ 33 - HG3 GLU- 29 10.18 +/- 0.81 0.167% * 1.4873% (0.34 10.00 0.02 0.02) = 0.003% HB2 SER 37 - HG3 GLU- 29 14.70 +/- 1.64 0.022% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.21 +/- 1.32 0.008% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.40 +/- 1.43 0.020% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.25 +/- 1.57 0.004% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 17.86 +/- 3.76 0.005% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 29.36 +/- 1.05 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 92.1: O HD1 TRP 27 - HB2 TRP 27 2.93 +/- 0.31 95.234% * 98.5332% (0.98 3.66 92.15) = 99.974% kept HE21 GLN 30 - HB2 TRP 27 6.06 +/- 1.94 4.762% * 0.5076% (0.92 0.02 0.02) = 0.026% QD PHE 59 - HB2 TRP 27 16.17 +/- 1.05 0.004% * 0.5390% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 21.72 +/- 1.08 0.001% * 0.4202% (0.76 0.02 0.02) = 0.000% Distance limit 3.72 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 = 5.22, residual support = 92.1: O HN TRP 27 - HB2 TRP 27 2.02 +/- 0.01 99.997% * 98.1809% (0.76 5.22 92.15) = 100.000% kept HN GLU- 36 - HB2 TRP 27 13.98 +/- 0.30 0.001% * 0.2785% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.78 +/- 0.84 0.000% * 0.4653% (0.95 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 TRP 27 17.21 +/- 1.70 0.000% * 0.4541% (0.92 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 16.92 +/- 1.17 0.000% * 0.1846% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 17.27 +/- 0.64 0.000% * 0.1678% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HB2 TRP 27 18.00 +/- 0.71 0.000% * 0.2022% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 21.69 +/- 1.64 0.000% * 0.0666% (0.14 0.02 0.02) = 0.000% Distance limit 3.16 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 = 5.06, residual support = 39.3: HN ASN 28 - HB2 TRP 27 3.18 +/- 0.19 90.769% * 99.5187% (0.92 5.06 39.27) = 99.993% kept HN GLU- 25 - HB2 TRP 27 4.72 +/- 0.13 8.837% * 0.0657% (0.15 0.02 0.12) = 0.006% HN ASP- 44 - HB2 TRP 27 8.18 +/- 0.58 0.392% * 0.0746% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 19.04 +/- 0.82 0.002% * 0.3410% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.01 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 3.71, residual support = 90.8: O HE3 TRP 27 - HB3 TRP 27 2.59 +/- 0.28 98.067% * 53.2573% (0.76 3.73 92.15) = 98.457% kept HN THR 23 - HB3 TRP 27 5.35 +/- 0.38 1.795% * 45.5916% (0.98 2.49 1.98) = 1.543% kept HD2 HIS 22 - HB3 TRP 27 8.42 +/- 0.66 0.122% * 0.0833% (0.22 0.02 0.02) = 0.000% QE PHE 95 - HB3 TRP 27 12.16 +/- 0.68 0.013% * 0.3708% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 17.41 +/- 0.68 0.001% * 0.2570% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 20.17 +/- 0.58 0.001% * 0.3124% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 19.20 +/- 0.94 0.001% * 0.1276% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.977, support = 3.53, residual support = 91.8: O HD1 TRP 27 - HB3 TRP 27 3.79 +/- 0.15 60.696% * 98.4868% (0.98 3.54 92.15) = 99.657% kept HE21 GLN 30 - HB3 TRP 27 4.81 +/- 1.84 39.282% * 0.5237% (0.92 0.02 0.02) = 0.343% QD PHE 59 - HB3 TRP 27 14.90 +/- 1.01 0.020% * 0.5560% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 21.45 +/- 1.12 0.002% * 0.4335% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.93, residual support = 92.1: O HN TRP 27 - HB3 TRP 27 3.12 +/- 0.08 99.953% * 98.0743% (0.76 4.93 92.15) = 100.000% kept HN THR 39 - HB3 TRP 27 14.67 +/- 0.99 0.011% * 0.4926% (0.95 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 13.39 +/- 0.47 0.017% * 0.2948% (0.57 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 TRP 27 17.78 +/- 1.95 0.003% * 0.4807% (0.92 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.13 +/- 1.19 0.006% * 0.1954% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 15.76 +/- 0.56 0.006% * 0.1776% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HB3 TRP 27 18.05 +/- 0.87 0.003% * 0.2141% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 22.33 +/- 1.87 0.001% * 0.0705% (0.14 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 0.02, residual support = 39.3: HN ASN 28 - HB3 TRP 27 4.21 +/- 0.10 99.979% * 39.4923% (0.65 0.02 39.27) = 99.967% kept HN ASN 69 - HB3 TRP 27 17.42 +/- 0.85 0.021% * 60.5077% (0.99 0.02 0.02) = 0.033% Distance limit 3.65 A violated in 8 structures by 0.56 A, eliminated. Peak unassigned. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.7, residual support = 19.5: HN LEU 31 - HA ASN 28 3.12 +/- 0.21 99.930% * 95.2779% (0.22 3.70 19.50) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.16 +/- 0.50 0.029% * 2.2690% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.59 +/- 0.47 0.039% * 0.4054% (0.18 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 24.09 +/- 0.90 0.001% * 1.4040% (0.61 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.38 +/- 0.43 0.001% * 0.6436% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 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 = 4.63, residual support = 8.23: HN GLN 30 - HA ASN 28 4.07 +/- 0.10 98.379% * 93.6680% (0.18 4.63 8.23) = 99.989% kept HN ASN 35 - HA ASN 28 8.32 +/- 0.56 1.516% * 0.5146% (0.22 0.02 0.02) = 0.008% HN LYS+ 99 - HA ASN 28 14.02 +/- 0.85 0.063% * 2.1338% (0.92 0.02 0.02) = 0.001% HE1 HIS 122 - HA ASN 28 17.03 +/- 1.95 0.022% * 2.0051% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 18.18 +/- 2.54 0.020% * 1.6785% (0.73 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.22 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.44, residual support = 95.9: O HN ASN 28 - HB2 ASN 28 2.32 +/- 0.09 99.988% * 99.2846% (0.65 6.44 95.88) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.85 +/- 0.86 0.011% * 0.0959% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 15.74 +/- 0.98 0.001% * 0.1470% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.06 +/- 0.63 0.000% * 0.4725% (0.99 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.84, residual support = 95.9: O HD22 ASN 28 - HB3 ASN 28 3.43 +/- 0.10 99.991% * 99.8676% (0.98 3.84 95.88) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.23 +/- 0.30 0.009% * 0.1324% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.02, residual support = 95.8: O HD21 ASN 28 - HB3 ASN 28 4.08 +/- 0.05 99.943% * 29.3147% (0.87 0.02 95.88) = 99.955% kept QE PHE 60 - HB3 ASN 28 14.97 +/- 0.83 0.043% * 23.2140% (0.69 0.02 0.02) = 0.034% HZ2 TRP 87 - HB3 ASN 28 20.47 +/- 2.68 0.008% * 33.1258% (0.98 0.02 0.02) = 0.009% HN LEU 63 - HB3 ASN 28 22.57 +/- 0.42 0.004% * 8.4269% (0.25 0.02 0.02) = 0.001% HN ILE 56 - HB3 ASN 28 25.14 +/- 0.92 0.002% * 5.9185% (0.18 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 20 structures by 0.70 A, eliminated. Peak unassigned. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 5.33, residual support = 28.9: HN GLU- 29 - HB3 ASN 28 3.63 +/- 0.17 90.888% * 45.3361% (0.45 5.58 31.31) = 89.428% kept HN GLN 30 - HB3 ASN 28 5.35 +/- 0.09 9.085% * 53.6192% (0.92 3.20 8.23) = 10.572% kept HN LYS+ 99 - HB3 ASN 28 16.00 +/- 0.92 0.013% * 0.2053% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.49 +/- 2.65 0.006% * 0.2904% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 19.49 +/- 2.02 0.005% * 0.2346% (0.65 0.02 0.02) = 0.000% HN ASP- 86 - HB3 ASN 28 21.19 +/- 3.26 0.003% * 0.3145% (0.87 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.02 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.16, residual support = 95.9: O HN ASN 28 - HB3 ASN 28 3.52 +/- 0.03 98.623% * 99.6042% (0.92 6.16 95.88) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.22 +/- 0.22 1.341% * 0.0540% (0.15 0.02 4.08) = 0.001% HN ASP- 44 - HB3 ASN 28 13.38 +/- 0.45 0.034% * 0.0613% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.71 +/- 0.70 0.002% * 0.2804% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.12 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 0.0199, residual support = 8.0: HN GLN 30 - HB2 ASN 28 5.07 +/- 0.12 94.784% * 7.8959% (0.38 0.02 8.23) = 97.145% kept HN LYS+ 99 - HB2 ASN 35 10.86 +/- 1.33 1.321% * 6.5298% (0.31 0.02 0.02) = 1.120% kept HN GLN 30 - HB2 ASN 35 8.92 +/- 0.52 3.462% * 2.4562% (0.12 0.02 0.02) = 1.104% kept HN LYS+ 99 - HB2 ASN 28 16.98 +/- 0.87 0.070% * 20.9915% (1.00 0.02 0.02) = 0.190% HE1 HIS 122 - HB2 ASN 35 15.53 +/- 2.56 0.160% * 6.5298% (0.31 0.02 0.02) = 0.136% HN GLU- 14 - HB2 ASN 28 19.36 +/- 2.68 0.049% * 19.9013% (0.95 0.02 0.02) = 0.128% HE1 HIS 122 - HB2 ASN 28 19.95 +/- 1.85 0.029% * 20.9915% (1.00 0.02 0.02) = 0.079% HN GLU- 14 - HB2 ASN 35 17.14 +/- 2.09 0.089% * 6.1907% (0.29 0.02 0.02) = 0.072% HN ASP- 86 - HB2 ASN 28 20.24 +/- 3.00 0.031% * 6.4934% (0.31 0.02 0.02) = 0.026% HN ASP- 86 - HB2 ASN 35 28.09 +/- 3.46 0.004% * 2.0199% (0.10 0.02 0.02) = 0.001% Distance limit 3.12 A violated in 20 structures by 1.91 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.64, residual support = 95.9: O HD21 ASN 28 - HB2 ASN 28 3.85 +/- 0.14 99.681% * 97.8284% (0.61 3.64 95.88) = 99.999% kept HD21 ASN 28 - HB2 ASN 35 11.01 +/- 1.27 0.249% * 0.1673% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 14.63 +/- 0.70 0.036% * 0.8186% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.54 +/- 1.25 0.027% * 0.2547% (0.29 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 28 19.99 +/- 2.23 0.006% * 0.7101% (0.80 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 26.07 +/- 3.61 0.001% * 0.2209% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.27 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.99, residual support = 24.9: O HN GLN 30 - HA GLU- 29 3.56 +/- 0.04 96.798% * 96.5089% (0.49 5.99 24.91) = 99.997% kept HN GLN 30 - HA GLN 32 6.88 +/- 0.19 1.912% * 0.0722% (0.11 0.02 1.37) = 0.001% HN GLN 30 - HA LYS+ 33 7.67 +/- 0.39 1.031% * 0.0884% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA LYS+ 33 12.33 +/- 2.23 0.114% * 0.1799% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.11 +/- 2.75 0.024% * 0.6560% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.10 +/- 1.28 0.049% * 0.1431% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.14 +/- 0.90 0.008% * 0.6388% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.40 +/- 0.39 0.023% * 0.1752% (0.26 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 16.45 +/- 2.40 0.016% * 0.1469% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 19.88 +/- 1.71 0.004% * 0.6560% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 17.01 +/- 1.58 0.009% * 0.1799% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 17.20 +/- 2.24 0.010% * 0.1469% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 24.25 +/- 2.69 0.001% * 0.2721% (0.41 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 27.12 +/- 3.24 0.001% * 0.0609% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 30.00 +/- 2.78 0.000% * 0.0746% (0.11 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.49 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 5.83, residual support = 64.2: O HN GLU- 29 - HB2 GLU- 29 2.45 +/- 0.42 78.857% * 30.6542% (0.41 5.77 87.84) = 62.514% kept HN GLN 30 - HB2 GLU- 29 3.13 +/- 0.44 21.136% * 68.5800% (0.90 5.92 24.91) = 37.486% kept HN GLU- 14 - HB2 GLU- 29 15.13 +/- 2.63 0.005% * 0.2158% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 18.32 +/- 0.72 0.001% * 0.1567% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 20.09 +/- 1.32 0.000% * 0.1775% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 23.45 +/- 2.16 0.000% * 0.2158% (0.84 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 5.24, residual support = 54.8: HN GLN 30 - HB3 GLU- 29 3.60 +/- 0.20 37.706% * 63.6342% (0.90 4.78 24.91) = 52.456% kept O HN GLU- 29 - HB3 GLU- 29 3.28 +/- 0.49 61.969% * 35.0928% (0.41 5.75 87.84) = 47.543% kept HN GLN 30 - QB GLU- 36 8.97 +/- 0.34 0.170% * 0.0825% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.65 +/- 2.80 0.023% * 0.2480% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.22 +/- 0.35 0.076% * 0.0378% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 12.54 +/- 1.99 0.031% * 0.0768% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 13.37 +/- 0.63 0.016% * 0.0558% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 18.57 +/- 0.76 0.002% * 0.1801% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 16.40 +/- 1.80 0.005% * 0.0632% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 20.44 +/- 1.41 0.001% * 0.2040% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 24.57 +/- 2.47 0.000% * 0.2480% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 28.51 +/- 2.65 0.000% * 0.0768% (0.26 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.04 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.928, support = 4.34, residual support = 87.6: O T HG2 GLU- 29 - HB3 GLU- 29 2.74 +/- 0.18 37.301% * 95.1378% (0.99 10.00 4.34 87.84) = 93.365% kept O T HG2 GLU- 36 - QB GLU- 36 2.50 +/- 0.09 62.665% * 4.0244% (0.04 10.00 4.29 83.63) = 6.635% kept T HG2 GLU- 29 - QB GLU- 36 9.67 +/- 0.68 0.023% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.40 +/- 1.10 0.008% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 17.82 +/- 0.90 0.001% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 16.60 +/- 1.04 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 15.67 +/- 0.82 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 24.98 +/- 2.52 0.000% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.90 +/- 0.76 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 21.25 +/- 0.55 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.12 +/- 0.64 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.95 +/- 0.65 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 22.81 +/- 0.61 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 25.07 +/- 0.76 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 28.30 +/- 2.89 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 21.74 +/- 0.61 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 4.46 +/- 0.69 99.816% * 23.5232% (0.95 0.02 0.02) = 99.914% kept HD2 LYS+ 74 - HA GLN 30 13.89 +/- 0.82 0.146% * 9.3329% (0.38 0.02 0.02) = 0.058% QB ALA 57 - HA GLN 30 18.39 +/- 0.82 0.029% * 17.0813% (0.69 0.02 0.02) = 0.021% HB3 LEU 123 - HA GLN 30 25.12 +/- 1.12 0.004% * 23.5232% (0.95 0.02 0.02) = 0.004% HD3 LYS+ 111 - HA GLN 30 29.21 +/- 0.74 0.002% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 27.06 +/- 1.06 0.003% * 8.4823% (0.34 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 12 structures by 0.83 A, eliminated. Peak unassigned. 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 4.52 +/- 0.72 99.912% * 8.2693% (0.15 0.02 0.02) = 99.777% kept QD2 LEU 123 - HA GLN 30 20.26 +/- 1.27 0.017% * 48.0646% (0.90 0.02 0.02) = 0.099% HB3 LEU 104 - HA GLN 30 19.08 +/- 0.50 0.028% * 22.0331% (0.41 0.02 0.02) = 0.073% QD1 LEU 123 - HA GLN 30 18.60 +/- 1.25 0.031% * 8.2693% (0.15 0.02 0.02) = 0.031% HG3 LYS+ 121 - HA GLN 30 21.73 +/- 0.95 0.012% * 13.3638% (0.25 0.02 0.02) = 0.020% Distance limit 3.87 A violated in 8 structures by 0.68 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.44, residual support = 159.4: O HN GLN 30 - HA GLN 30 2.84 +/- 0.02 97.277% * 99.0047% (0.98 6.44 159.37) = 99.995% kept HN GLU- 29 - HA GLN 30 5.20 +/- 0.17 2.658% * 0.1776% (0.57 0.02 24.91) = 0.005% HN GLU- 14 - HA GLN 30 12.13 +/- 2.62 0.057% * 0.2154% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 15.11 +/- 0.64 0.004% * 0.1406% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 16.62 +/- 1.44 0.003% * 0.1650% (0.53 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 25.67 +/- 2.28 0.000% * 0.2967% (0.95 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 6.54, residual support = 157.9: O HN GLN 30 - HB2 GLN 30 3.53 +/- 0.06 96.363% * 75.3595% (0.98 6.57 159.37) = 98.896% kept HN GLU- 29 - HB2 GLN 30 6.19 +/- 0.24 3.371% * 24.0302% (0.57 3.63 24.91) = 1.103% kept HN GLU- 14 - HB2 GLN 30 11.98 +/- 2.34 0.214% * 0.1608% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 13.80 +/- 0.64 0.028% * 0.1049% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 14.57 +/- 1.46 0.022% * 0.1232% (0.53 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 24.73 +/- 2.17 0.001% * 0.2214% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.04 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.51, residual support = 159.4: O HN GLN 30 - HB3 GLN 30 2.38 +/- 0.19 98.608% * 98.3447% (0.65 6.51 159.37) = 99.999% kept HN GLU- 29 - HB3 GLN 30 4.87 +/- 0.36 1.378% * 0.0924% (0.20 0.02 24.91) = 0.001% HN GLU- 14 - HB3 GLN 30 13.40 +/- 2.44 0.009% * 0.4627% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 14.04 +/- 0.57 0.003% * 0.4050% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 15.08 +/- 1.34 0.002% * 0.4310% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 23.18 +/- 2.25 0.000% * 0.2643% (0.57 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.37, residual support = 159.4: HN GLN 30 - HG2 GLN 30 2.83 +/- 0.46 96.103% * 98.5347% (0.65 7.37 159.37) = 99.996% kept HN GLU- 29 - HG2 GLN 30 4.92 +/- 0.48 3.827% * 0.0818% (0.20 0.02 24.91) = 0.003% HN GLU- 14 - HG2 GLN 30 12.17 +/- 2.69 0.062% * 0.4096% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 16.37 +/- 0.64 0.004% * 0.3585% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 17.02 +/- 1.48 0.004% * 0.3815% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 24.16 +/- 1.75 0.000% * 0.2340% (0.57 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.44, residual support = 159.4: O HE21 GLN 30 - HG2 GLN 30 3.71 +/- 0.41 97.984% * 98.6250% (0.87 4.44 159.37) = 99.989% kept HD1 TRP 27 - HG2 GLN 30 7.78 +/- 0.93 2.004% * 0.5115% (1.00 0.02 0.02) = 0.011% QD PHE 59 - HG2 GLN 30 17.43 +/- 0.98 0.011% * 0.5115% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 26.57 +/- 0.99 0.001% * 0.3521% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 4 structures by 0.32 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.59, residual support = 159.4: O HE21 GLN 30 - HG3 GLN 30 3.82 +/- 0.41 95.492% * 97.6953% (0.87 3.59 159.37) = 99.991% kept HD1 TRP 27 - HG3 GLN 30 8.54 +/- 0.99 0.974% * 0.6262% (1.00 0.02 0.02) = 0.007% QD PHE 59 - HB2 LYS+ 111 8.35 +/- 0.45 1.078% * 0.1259% (0.20 0.02 0.02) = 0.001% QD PHE 59 - HB2 PRO 93 7.92 +/- 0.75 1.729% * 0.0488% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 9.11 +/- 0.63 0.643% * 0.0336% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.25 +/- 1.17 0.013% * 0.6262% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 15.04 +/- 1.35 0.035% * 0.0866% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.94 +/- 1.19 0.017% * 0.0488% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 17.15 +/- 1.38 0.014% * 0.0424% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 26.92 +/- 1.25 0.001% * 0.4311% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 23.06 +/- 1.26 0.003% * 0.1259% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 23.75 +/- 0.84 0.002% * 0.1094% (0.17 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.28 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.19, residual support = 159.4: HN GLN 30 - HG3 GLN 30 3.48 +/- 0.62 94.657% * 97.6981% (0.65 6.19 159.37) = 99.993% kept HN GLU- 29 - HG3 GLN 30 5.75 +/- 0.68 4.888% * 0.0966% (0.20 0.02 24.91) = 0.005% HN GLU- 14 - HG3 GLN 30 11.40 +/- 2.74 0.372% * 0.4839% (0.99 0.02 0.02) = 0.002% HE1 HIS 122 - HG3 GLN 30 16.64 +/- 1.20 0.013% * 0.4507% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 16.19 +/- 0.52 0.013% * 0.4235% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 16.01 +/- 1.06 0.014% * 0.0906% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.54 +/- 1.16 0.013% * 0.0351% (0.07 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 19.08 +/- 0.78 0.005% * 0.0851% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 24.90 +/- 2.16 0.001% * 0.2764% (0.57 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 16.91 +/- 0.60 0.009% * 0.0215% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 19.86 +/- 0.20 0.004% * 0.0330% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 22.69 +/- 1.97 0.002% * 0.0556% (0.11 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 19.93 +/- 0.59 0.004% * 0.0246% (0.05 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 26.17 +/- 0.66 0.001% * 0.0635% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 26.23 +/- 1.66 0.001% * 0.0377% (0.08 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 20.68 +/- 0.56 0.003% * 0.0075% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 32.00 +/- 1.34 0.000% * 0.0973% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 27.19 +/- 0.72 0.001% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 3 structures by 0.21 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 2.81, residual support = 16.7: QD2 LEU 73 - HB3 GLN 30 3.12 +/- 1.16 85.026% * 28.9149% (0.25 1.00 1.67 5.86) = 72.556% kept HG LEU 31 - HB3 GLN 30 5.01 +/- 0.35 14.962% * 62.1478% (0.15 1.00 5.82 45.38) = 27.442% kept T QD1 ILE 56 - HB3 GLN 30 16.85 +/- 0.40 0.007% * 6.7401% (0.49 10.00 0.02 0.02) = 0.001% HG3 LYS+ 121 - HB3 GLN 30 20.02 +/- 0.93 0.002% * 1.3573% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 19.10 +/- 1.29 0.003% * 0.8399% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 3 structures by 0.13 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.95, residual support = 5.86: QD1 LEU 73 - HB3 GLN 30 2.52 +/- 0.51 99.949% * 96.6653% (0.87 2.95 5.86) = 100.000% kept QD2 LEU 80 - HB3 GLN 30 11.52 +/- 2.80 0.023% * 0.7490% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.50 +/- 0.59 0.010% * 0.6555% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 14.27 +/- 0.37 0.005% * 0.6555% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.47 +/- 0.78 0.007% * 0.2101% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 GLN 30 14.79 +/- 2.62 0.004% * 0.3107% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 17.63 +/- 0.64 0.001% * 0.7540% (1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.764, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 18.43 +/- 1.21 31.368% * 54.6388% (0.97 0.02 0.02) = 59.228% kept HG3 LYS+ 121 - HB2 GLN 30 19.74 +/- 1.00 20.806% * 36.6255% (0.65 0.02 0.02) = 26.334% kept QD1 ILE 56 - HB2 GLN 30 17.06 +/- 0.41 47.826% * 8.7356% (0.15 0.02 0.02) = 14.438% kept Distance limit 3.39 A violated in 20 structures by 11.67 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.26, residual support = 5.86: QD1 LEU 73 - HB2 GLN 30 3.63 +/- 0.40 99.718% * 92.5011% (0.87 1.26 5.86) = 99.996% kept QD2 LEU 80 - HB2 GLN 30 12.82 +/- 2.67 0.080% * 1.6843% (0.99 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 GLN 30 12.31 +/- 0.56 0.078% * 1.4740% (0.87 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 GLN 30 13.86 +/- 0.34 0.039% * 1.4740% (0.87 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 GLN 30 13.06 +/- 0.76 0.058% * 0.4725% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 17.61 +/- 0.72 0.009% * 1.6955% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 GLN 30 16.10 +/- 2.58 0.018% * 0.6986% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 1 structures by 0.18 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.68, residual support = 159.4: O T HA GLN 30 - HG3 GLN 30 2.69 +/- 0.44 93.981% * 98.6729% (0.65 10.00 4.68 159.37) = 99.999% kept T HD3 PRO 52 - HB2 PRO 93 6.98 +/- 0.50 0.471% * 0.0863% (0.06 10.00 0.02 1.14) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.65 +/- 0.54 5.129% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 9.90 +/- 1.26 0.075% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 30 10.86 +/- 1.82 0.033% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 12.59 +/- 2.44 0.020% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.88 +/- 0.70 0.239% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 14.04 +/- 0.91 0.006% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 20.96 +/- 2.96 0.001% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 12.20 +/- 0.56 0.015% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 13.93 +/- 0.55 0.006% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.05 +/- 0.55 0.015% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 21.33 +/- 0.72 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 20.24 +/- 1.33 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 17.89 +/- 1.18 0.002% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 25.17 +/- 1.29 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.19 +/- 0.66 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.59 +/- 0.70 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 25.63 +/- 1.54 0.000% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 17.78 +/- 0.84 0.002% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 24.65 +/- 2.16 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.44 +/- 0.85 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 22.95 +/- 1.04 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 24.98 +/- 1.56 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.41 +/- 0.75 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 29.90 +/- 1.12 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 25.05 +/- 0.90 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 2.31, residual support = 18.6: HZ2 TRP 27 - QD1 LEU 31 2.46 +/- 0.35 99.993% * 99.8463% (0.87 2.31 18.57) = 100.000% kept HZ PHE 72 - QD1 LEU 31 12.35 +/- 0.59 0.007% * 0.1537% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 0.987, residual support = 19.5: HD21 ASN 28 - QD1 LEU 31 3.89 +/- 0.34 99.344% * 93.9590% (0.92 0.99 19.50) = 99.996% kept QE PHE 60 - QD1 LEU 31 9.61 +/- 0.84 0.528% * 0.4081% (0.20 0.02 0.02) = 0.002% HZ2 TRP 87 - QD1 LEU 31 16.18 +/- 3.06 0.034% * 1.5760% (0.76 0.02 0.02) = 0.001% HN LEU 63 - QD1 LEU 31 15.37 +/- 0.64 0.030% * 1.5760% (0.76 0.02 0.02) = 0.001% HN ALA 84 - QD1 LEU 31 15.85 +/- 2.73 0.036% * 0.5734% (0.28 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 18.13 +/- 0.75 0.011% * 1.3341% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 16.97 +/- 0.71 0.017% * 0.5734% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.22 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.386, support = 0.02, residual support = 0.02: HN ASP- 105 - QD1 LEU 31 10.34 +/- 0.82 95.625% * 18.6164% (0.34 0.02 0.02) = 90.737% kept HN ALA 88 - QD1 LEU 31 20.21 +/- 2.34 2.343% * 52.6698% (0.97 0.02 0.02) = 6.289% kept HN PHE 55 - QD1 LEU 31 19.85 +/- 0.76 2.032% * 28.7138% (0.53 0.02 0.02) = 2.974% kept Distance limit 4.12 A violated in 20 structures by 6.14 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.26, residual support = 229.5: HN LEU 31 - HG LEU 31 3.27 +/- 0.45 99.703% * 99.0905% (0.67 7.26 229.53) = 99.999% kept HN LYS+ 38 - HG LEU 31 10.07 +/- 1.24 0.291% * 0.2113% (0.52 0.02 0.02) = 0.001% HN ASP- 62 - HG LEU 31 19.24 +/- 1.01 0.004% * 0.2929% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 23.17 +/- 0.96 0.001% * 0.3238% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 23.49 +/- 0.97 0.001% * 0.0814% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 1 structures by 0.22 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.11, residual support = 229.5: O HN LEU 31 - HB3 LEU 31 3.48 +/- 0.07 99.604% * 98.2389% (0.34 7.11 229.53) = 99.997% kept HN LYS+ 38 - HB3 LEU 31 8.87 +/- 0.60 0.393% * 0.8086% (1.00 0.02 0.02) = 0.003% HN ASP- 62 - HB3 LEU 31 21.04 +/- 0.53 0.002% * 0.3332% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 25.41 +/- 0.81 0.001% * 0.6193% (0.76 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.09 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 5.76, residual support = 42.8: HN GLN 32 - HB3 LEU 31 3.56 +/- 0.26 89.553% * 76.9299% (0.76 5.90 44.10) = 96.700% kept HN ALA 34 - HB3 LEU 31 5.20 +/- 0.24 10.437% * 22.5281% (0.84 1.58 6.03) = 3.300% kept HN LEU 80 - HB3 LEU 31 17.90 +/- 2.77 0.007% * 0.2478% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 23.57 +/- 3.22 0.001% * 0.1281% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 24.12 +/- 0.84 0.001% * 0.1661% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.06 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.56, residual support = 19.5: T HA ASN 28 - HB2 LEU 31 2.53 +/- 0.71 99.210% * 98.0556% (0.73 10.00 2.56 19.50) = 99.996% kept T HA ALA 34 - HB2 LEU 31 7.97 +/- 0.24 0.290% * 1.2110% (0.90 10.00 0.02 6.03) = 0.004% HA1 GLY 101 - HB2 LEU 31 9.68 +/- 2.04 0.304% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 LEU 31 7.86 +/- 0.51 0.194% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 21.39 +/- 0.71 0.001% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 26.08 +/- 1.71 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 24.53 +/- 0.90 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 22.23 +/- 0.78 0.001% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 25.20 +/- 1.00 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 7.11, residual support = 229.5: O HN LEU 31 - HB2 LEU 31 2.28 +/- 0.17 99.982% * 98.2389% (0.34 7.11 229.53) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.86 +/- 0.39 0.017% * 0.8086% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 21.23 +/- 0.57 0.000% * 0.3332% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 25.12 +/- 0.85 0.000% * 0.6193% (0.76 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.9, residual support = 44.1: HN GLN 32 - HB2 LEU 31 2.89 +/- 0.22 97.875% * 98.9364% (0.76 5.90 44.10) = 99.992% kept HN ALA 34 - HB2 LEU 31 5.57 +/- 0.14 2.120% * 0.3666% (0.84 0.02 6.03) = 0.008% HN LEU 80 - HB2 LEU 31 16.92 +/- 2.75 0.003% * 0.3187% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 22.79 +/- 3.09 0.001% * 0.1647% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 23.80 +/- 0.85 0.000% * 0.2136% (0.49 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.11, residual support = 229.5: O HN LEU 31 - HA LEU 31 2.75 +/- 0.04 99.782% * 98.2389% (0.34 7.11 229.53) = 99.998% kept HN LYS+ 38 - HA LEU 31 7.76 +/- 0.48 0.216% * 0.8086% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HA LEU 31 19.11 +/- 0.46 0.001% * 0.3332% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 24.26 +/- 0.75 0.000% * 0.6193% (0.76 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 4.35, residual support = 28.6: O HN GLN 32 - HA LEU 31 3.59 +/- 0.03 36.130% * 71.5630% (0.76 5.90 44.10) = 59.173% kept HN ALA 34 - HA LEU 31 3.26 +/- 0.31 63.866% * 27.9328% (0.84 2.11 6.03) = 40.827% kept HN LEU 80 - HA LEU 31 17.96 +/- 2.61 0.003% * 0.2305% (0.73 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.18 +/- 0.79 0.001% * 0.1545% (0.49 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 24.22 +/- 2.84 0.001% * 0.1191% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.486, support = 0.0197, residual support = 1.37: QD1 LEU 73 - HA LEU 31 4.67 +/- 0.92 98.383% * 10.4319% (0.49 0.02 1.41) = 97.367% kept QD1 LEU 104 - HA LEU 31 11.90 +/- 0.50 0.609% * 21.2420% (0.99 0.02 0.02) = 1.227% kept QD2 LEU 80 - HA LEU 31 13.32 +/- 3.39 0.394% * 18.5904% (0.87 0.02 0.02) = 0.696% QD1 LEU 63 - HA LEU 31 12.52 +/- 0.67 0.386% * 10.4319% (0.49 0.02 0.02) = 0.382% QG1 VAL 83 - HA LEU 31 15.60 +/- 3.46 0.139% * 17.1611% (0.80 0.02 0.02) = 0.227% QD2 LEU 115 - HA LEU 31 17.81 +/- 0.71 0.050% * 17.9012% (0.84 0.02 0.02) = 0.086% QG2 ILE 89 - HA LEU 31 18.91 +/- 1.28 0.038% * 4.2413% (0.20 0.02 0.02) = 0.015% Distance limit 3.70 A violated in 12 structures by 0.99 A, eliminated. Peak unassigned. Peak 2472 (7.73, 0.08, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 2.69, residual support = 8.23: HD1 TRP 87 - QG2 VAL 83 2.89 +/- 0.42 98.936% * 94.8819% (0.53 2.69 8.23) = 99.991% kept HE3 TRP 87 - QG2 VAL 83 6.73 +/- 0.45 0.713% * 0.6020% (0.45 0.02 8.23) = 0.005% HN ALA 91 - QG2 VAL 83 7.80 +/- 0.49 0.321% * 1.1215% (0.84 0.02 0.02) = 0.004% HN TRP 27 - QG2 VAL 83 12.59 +/- 1.50 0.025% * 1.3427% (1.00 0.02 0.02) = 0.000% HN ALA 61 - QG2 VAL 83 17.71 +/- 1.26 0.003% * 1.0261% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 22.15 +/- 2.41 0.001% * 0.7602% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 21.55 +/- 2.50 0.001% * 0.2657% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.02 A, kept. Peak 2473 (6.72, 0.08, 62.25 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 19.38 +/- 1.97 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.06 A violated in 20 structures by 16.32 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.482, support = 0.0199, residual support = 0.0199: QD PHE 59 - QG2 VAL 42 6.86 +/- 0.52 72.026% * 17.5479% (0.39 0.02 0.02) = 61.826% kept HE21 GLN 30 - QG2 VAL 42 8.63 +/- 1.27 22.815% * 30.1124% (0.67 0.02 0.02) = 33.606% kept HD1 TRP 27 - QG2 VAL 42 10.75 +/- 0.83 4.994% * 17.5479% (0.39 0.02 0.02) = 4.287% kept HH2 TRP 49 - QG2 VAL 42 19.03 +/- 0.66 0.165% * 34.7918% (0.77 0.02 0.02) = 0.281% Distance limit 3.24 A violated in 20 structures by 3.22 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.79, support = 0.327, residual support = 1.3: QD2 LEU 40 - QG2 VAL 42 3.33 +/- 1.25 66.603% * 65.1565% (0.79 1.00 0.34 1.33) = 97.295% kept QD1 LEU 67 - QG2 VAL 42 4.09 +/- 0.76 25.196% * 3.9120% (0.80 1.00 0.02 0.02) = 2.210% kept QD2 LEU 71 - QG2 VAL 42 5.86 +/- 0.44 5.884% * 1.9084% (0.39 1.00 0.02 4.34) = 0.252% T HB VAL 75 - QG2 VAL 42 10.35 +/- 1.20 0.315% * 19.0840% (0.39 10.00 0.02 0.02) = 0.135% QG2 ILE 103 - QG2 VAL 42 7.27 +/- 0.89 0.607% * 3.8860% (0.79 1.00 0.02 0.02) = 0.053% HG3 LYS+ 74 - QG2 VAL 42 10.53 +/- 1.18 0.304% * 3.7088% (0.76 1.00 0.02 0.02) = 0.025% QD1 ILE 103 - QG2 VAL 42 7.17 +/- 0.86 0.687% * 1.4715% (0.30 1.00 0.02 0.02) = 0.023% QG2 ILE 119 - QG2 VAL 42 8.16 +/- 0.56 0.403% * 0.8729% (0.18 1.00 0.02 0.02) = 0.008% Distance limit 2.97 A violated in 4 structures by 0.36 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 = 0.983, support = 4.11, residual support = 18.4: T HZ2 TRP 27 - QD2 LEU 31 3.28 +/- 0.27 78.475% * 97.0281% (0.99 10.00 4.15 18.57) = 99.167% kept T HZ2 TRP 27 - QG2 VAL 43 4.30 +/- 0.68 21.525% * 2.9719% (0.07 10.00 0.91 7.79) = 0.833% Distance limit 3.22 A violated in 1 structures by 0.13 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 45.4: HE22 GLN 30 - QD2 LEU 31 4.05 +/- 0.17 86.565% * 99.1227% (0.90 3.20 45.38) = 99.993% kept HE22 GLN 30 - QG2 VAL 43 6.04 +/- 1.22 13.271% * 0.0419% (0.06 0.02 0.02) = 0.006% HD22 ASN 69 - QD2 LEU 31 14.05 +/- 0.79 0.055% * 0.4465% (0.65 0.02 0.02) = 0.000% HN TRP 49 - QD2 LEU 31 18.35 +/- 0.62 0.010% * 0.3359% (0.49 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.64 +/- 0.46 0.063% * 0.0227% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.84 +/- 0.44 0.037% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 1 structures by 0.35 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 2.38 +/- 0.28 98.993% * 99.3737% (0.50 10.00 3.00 60.14) = 99.997% kept T HA VAL 43 - QD2 LEU 31 5.53 +/- 0.52 0.925% * 0.2851% (0.14 10.00 0.02 0.02) = 0.003% HA HIS 22 - QG2 VAL 43 8.56 +/- 0.78 0.051% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.32 +/- 0.55 0.018% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.55 +/- 0.58 0.003% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.08 +/- 0.95 0.009% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.222, support = 1.84, residual support = 16.2: T HZ3 TRP 27 - QD2 LEU 31 3.42 +/- 0.98 48.338% * 78.8497% (0.14 10.00 1.94 18.57) = 77.720% kept HZ3 TRP 27 - QG2 VAL 43 3.15 +/- 1.18 51.662% * 21.1503% (0.50 1.00 1.50 7.79) = 22.280% kept Distance limit 2.91 A violated in 0 structures by 0.02 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 4.41, residual support = 43.3: HN GLN 32 - QG GLN 32 3.11 +/- 0.74 93.129% * 82.8062% (0.92 4.42 43.92) = 98.538% kept HN ALA 34 - QG GLN 32 5.51 +/- 0.39 6.866% * 16.6686% (0.22 3.69 0.59) = 1.462% kept HN SER 85 - QG GLN 32 24.37 +/- 3.05 0.001% * 0.3915% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 19.12 +/- 2.70 0.003% * 0.0626% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 19.82 +/- 1.03 0.002% * 0.0711% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.35, residual support = 43.9: O HN GLN 32 - QB GLN 32 2.23 +/- 0.15 99.044% * 99.2508% (0.92 4.35 43.92) = 99.999% kept HN ALA 34 - QB GLN 32 4.93 +/- 0.21 0.955% * 0.1099% (0.22 0.02 0.59) = 0.001% HN SER 85 - QB GLN 32 24.06 +/- 2.56 0.000% * 0.4766% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 18.67 +/- 2.16 0.000% * 0.0762% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.39 +/- 0.66 0.000% * 0.0865% (0.18 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.216, support = 6.05, residual support = 65.5: O HN GLU- 29 - HA GLU- 29 2.76 +/- 0.06 81.628% * 26.7914% (0.14 6.08 87.84) = 64.505% kept O HN GLN 30 - HA GLU- 29 3.56 +/- 0.04 17.568% * 68.4867% (0.36 5.99 24.91) = 35.488% kept HN GLN 30 - HA GLN 32 6.88 +/- 0.19 0.343% * 0.3513% (0.55 0.02 1.37) = 0.004% HN GLN 30 - HA LYS+ 33 7.67 +/- 0.39 0.186% * 0.3615% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.71 +/- 0.37 0.176% * 0.1354% (0.21 0.02 0.02) = 0.001% HN GLU- 14 - HA LYS+ 33 12.33 +/- 2.23 0.021% * 0.4168% (0.65 0.02 0.02) = 0.000% HN GLU- 29 - HA LYS+ 33 9.44 +/- 0.44 0.053% * 0.1393% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 13.10 +/- 1.28 0.009% * 0.3186% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 14.40 +/- 0.39 0.004% * 0.3278% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 16.45 +/- 2.40 0.003% * 0.4050% (0.63 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.11 +/- 2.75 0.004% * 0.2636% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 17.20 +/- 2.24 0.002% * 0.3513% (0.55 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 17.01 +/- 1.58 0.002% * 0.3615% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 17.14 +/- 0.90 0.002% * 0.2073% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 19.88 +/- 1.71 0.001% * 0.2286% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 24.25 +/- 2.69 0.000% * 0.2073% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 27.12 +/- 3.24 0.000% * 0.3186% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 30.00 +/- 2.78 0.000% * 0.3278% (0.51 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.387, support = 4.14, residual support = 42.5: O HN GLN 32 - HA GLN 32 2.75 +/- 0.04 85.168% * 43.3329% (0.39 4.18 43.92) = 96.010% kept HN GLN 32 - HA LYS+ 33 5.23 +/- 0.09 1.847% * 50.5057% (0.40 4.73 13.25) = 2.427% kept HN GLN 32 - HA GLU- 29 3.81 +/- 0.25 12.981% * 4.6264% (0.25 0.69 0.02) = 1.562% kept HN THR 94 - HA GLN 32 21.02 +/- 0.81 0.000% * 0.1783% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 19.93 +/- 0.52 0.001% * 0.1160% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.32 +/- 0.59 0.000% * 0.1834% (0.34 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 29 23.83 +/- 2.71 0.000% * 0.2200% (0.41 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 18.36 +/- 1.47 0.001% * 0.0368% (0.07 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 27.11 +/- 3.05 0.000% * 0.3380% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 29.70 +/- 2.57 0.000% * 0.3479% (0.65 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 22.16 +/- 1.43 0.000% * 0.0565% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 23.50 +/- 1.29 0.000% * 0.0581% (0.11 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.664, support = 5.75, residual support = 150.1: O HN LYS+ 33 - HA LYS+ 33 2.83 +/- 0.04 78.476% * 83.0011% (0.69 5.81 156.66) = 95.438% kept O HN LYS+ 33 - HA GLN 32 3.57 +/- 0.03 19.570% * 15.9011% (0.18 4.33 13.25) = 4.559% kept HN LYS+ 33 - HA GLU- 29 5.36 +/- 0.43 1.934% * 0.0797% (0.19 0.02 0.02) = 0.002% HN CYS 21 - HA GLU- 29 12.14 +/- 0.51 0.013% * 0.1041% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.30 +/- 0.61 0.003% * 0.3727% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 15.45 +/- 0.58 0.003% * 0.0959% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 24.64 +/- 0.58 0.000% * 0.1863% (0.45 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 24.58 +/- 1.05 0.000% * 0.0479% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 26.35 +/- 0.58 0.000% * 0.0520% (0.13 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 31.06 +/- 1.88 0.000% * 0.1036% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 25.82 +/- 1.84 0.000% * 0.0289% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 28.54 +/- 2.13 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.506, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 9.23 +/- 1.38 84.964% * 5.4417% (0.14 0.02 0.02) = 48.746% kept QD PHE 60 - QB LYS+ 33 13.52 +/- 0.61 10.365% * 37.1179% (0.92 0.02 0.02) = 40.560% kept HN LYS+ 66 - QB LYS+ 33 16.36 +/- 1.11 3.866% * 18.0271% (0.45 0.02 0.02) = 7.347% kept HN LYS+ 81 - QB LYS+ 33 21.22 +/- 2.03 0.806% * 39.4132% (0.98 0.02 0.02) = 3.347% kept Distance limit 3.56 A violated in 20 structures by 5.39 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.8, residual support = 156.7: O HN LYS+ 33 - QB LYS+ 33 2.21 +/- 0.29 99.994% * 99.7360% (0.97 5.80 156.66) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.70 +/- 0.57 0.006% * 0.2016% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 21.12 +/- 0.71 0.000% * 0.0624% (0.18 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.912, support = 6.02, residual support = 44.1: HN ALA 34 - QB LYS+ 33 2.87 +/- 0.26 91.679% * 68.0702% (0.92 6.10 45.35) = 95.968% kept HN GLN 32 - QB LYS+ 33 4.54 +/- 0.36 8.319% * 31.5141% (0.65 4.03 13.25) = 4.032% kept HN LEU 80 - QB LYS+ 33 19.11 +/- 2.09 0.001% * 0.2019% (0.84 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 23.60 +/- 0.72 0.000% * 0.1466% (0.61 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 25.26 +/- 2.18 0.000% * 0.0672% (0.28 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.301, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 9.74 +/- 1.56 90.260% * 8.4971% (0.20 0.02 0.02) = 75.255% kept HN ILE 103 - QB LYS+ 33 15.37 +/- 0.71 8.158% * 24.3087% (0.57 0.02 0.02) = 19.458% kept HN SER 82 - QB LYS+ 33 22.00 +/- 2.60 1.256% * 34.3809% (0.80 0.02 0.02) = 4.237% kept HN GLN 90 - QB LYS+ 33 26.23 +/- 1.36 0.326% * 32.8133% (0.76 0.02 0.02) = 1.050% kept Distance limit 3.76 A violated in 20 structures by 5.78 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.517, support = 5.59, residual support = 153.4: O HA LYS+ 33 - HG2 LYS+ 33 3.86 +/- 0.03 76.135% * 80.7641% (0.53 5.63 156.66) = 97.655% kept HB2 SER 82 - QG LYS+ 81 5.81 +/- 0.82 9.802% * 14.4653% (0.13 3.99 19.82) = 2.252% kept HB2 SER 37 - HG2 LYS+ 33 5.92 +/- 1.30 11.122% * 0.4553% (0.84 0.02 0.02) = 0.080% HA GLU- 29 - HG2 LYS+ 33 7.77 +/- 1.12 1.832% * 0.2046% (0.38 0.02 0.02) = 0.006% HA VAL 70 - HG2 LYS+ 33 9.19 +/- 1.80 0.738% * 0.4553% (0.84 0.02 0.02) = 0.005% HA1 GLY 16 - HG2 LYS+ 33 11.82 +/- 1.36 0.119% * 0.2653% (0.49 0.02 0.02) = 0.001% HA VAL 18 - HG2 LYS+ 33 11.02 +/- 0.98 0.166% * 0.1859% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.09 +/- 0.77 0.034% * 0.2761% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 16.49 +/- 0.51 0.013% * 0.2761% (0.51 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 18.61 +/- 0.37 0.006% * 0.1128% (0.21 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 19.22 +/- 2.27 0.006% * 0.0979% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 22.25 +/- 0.78 0.002% * 0.2761% (0.51 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 24.92 +/- 1.44 0.001% * 0.4553% (0.84 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 19.19 +/- 0.71 0.005% * 0.0890% (0.16 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.79 +/- 0.88 0.002% * 0.1739% (0.32 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 21.78 +/- 1.01 0.002% * 0.1609% (0.30 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.36 +/- 1.38 0.003% * 0.1241% (0.23 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 22.13 +/- 3.70 0.003% * 0.0919% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 24.58 +/- 0.66 0.001% * 0.2180% (0.40 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 24.96 +/- 1.30 0.001% * 0.2180% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 24.44 +/- 3.55 0.002% * 0.1516% (0.28 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 24.47 +/- 1.80 0.001% * 0.1373% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 27.16 +/- 1.61 0.001% * 0.2180% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 25.14 +/- 0.75 0.001% * 0.1270% (0.23 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.15 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.92, residual support = 116.2: T QD1 ILE 56 - QG2 ILE 56 3.25 +/- 0.02 99.678% * 99.6085% (0.98 10.00 3.92 116.23) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 9.86 +/- 1.23 0.215% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 12.90 +/- 0.59 0.027% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 13.33 +/- 0.49 0.021% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.17 +/- 0.95 0.010% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 11.86 +/- 0.98 0.049% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.57 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.10 +/- 0.46 99.976% * 49.9558% (0.99 10.00 0.02 0.02) = 99.995% kept T HA ILE 19 - QG2 ILE 56 12.89 +/- 0.63 0.005% * 42.0992% (0.84 10.00 0.02 0.02) = 0.004% HA GLU- 114 - QG2 ILE 56 10.16 +/- 0.27 0.017% * 1.2568% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 17.51 +/- 0.83 0.001% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA THR 26 - QG2 ILE 56 17.55 +/- 0.55 0.001% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 18.16 +/- 1.13 0.001% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.01 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 = 0.743, support = 1.76, residual support = 9.45: HA ALA 110 - QG2 ILE 56 3.63 +/- 0.36 71.442% * 12.4777% (0.65 0.75 6.24) = 64.678% kept HA PHE 55 - QG2 ILE 56 5.55 +/- 0.20 5.609% * 86.3591% (0.92 3.64 15.41) = 35.148% kept HA THR 46 - QG2 ILE 56 4.54 +/- 0.38 22.673% * 0.1018% (0.20 0.02 0.02) = 0.167% HA VAL 42 - QG2 ILE 56 10.23 +/- 0.69 0.174% * 0.4119% (0.80 0.02 0.02) = 0.005% HA GLN 90 - QG2 ILE 56 12.05 +/- 0.77 0.056% * 0.3931% (0.76 0.02 0.02) = 0.002% HA GLN 17 - QG2 ILE 56 12.89 +/- 0.84 0.044% * 0.1283% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.06 +/- 0.79 0.002% * 0.1283% (0.25 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 5 structures by 0.38 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 10.37 +/- 0.61 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 7.49 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 25.2: HN ALA 57 - QG2 ILE 56 3.30 +/- 0.26 99.853% * 99.0187% (0.92 4.79 25.17) = 100.000% kept HE21 GLN 116 - QG2 ILE 56 11.24 +/- 0.65 0.071% * 0.3888% (0.87 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 11.67 +/- 0.46 0.057% * 0.2182% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 14.27 +/- 0.94 0.019% * 0.3743% (0.84 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.08 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.639, support = 6.26, residual support = 114.3: HN ILE 56 - QG2 ILE 56 2.64 +/- 0.28 66.919% * 95.1715% (0.65 6.36 116.23) = 98.279% kept QE PHE 60 - QG2 ILE 56 4.08 +/- 1.53 32.421% * 3.4360% (0.20 0.75 4.01) = 1.719% kept HN LYS+ 111 - QG2 ILE 56 5.81 +/- 0.34 0.560% * 0.1287% (0.28 0.02 2.28) = 0.001% HN LEU 63 - QG2 ILE 56 8.02 +/- 0.64 0.096% * 0.3538% (0.76 0.02 0.02) = 0.001% HD21 ASN 28 - QG2 ILE 56 15.70 +/- 1.06 0.002% * 0.4274% (0.92 0.02 0.02) = 0.000% HZ2 TRP 87 - QG2 ILE 56 16.63 +/- 1.49 0.001% * 0.3538% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 14.20 +/- 0.72 0.003% * 0.1287% (0.28 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.797, support = 2.6, residual support = 7.42: T HB THR 39 - QB ALA 34 3.93 +/- 1.34 66.514% * 92.0338% (0.80 10.00 2.64 7.57) = 97.943% kept HB3 SER 37 - QB ALA 34 4.73 +/- 0.33 18.331% * 4.4111% (0.69 1.00 1.12 0.38) = 1.294% kept HA GLN 30 - QB ALA 34 5.18 +/- 0.58 15.065% * 3.1678% (0.44 1.00 1.27 0.19) = 0.764% QB SER 13 - QB ALA 34 12.15 +/- 1.73 0.062% * 0.0947% (0.83 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 14.89 +/- 0.49 0.016% * 0.0385% (0.34 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 19.65 +/- 3.15 0.005% * 0.1017% (0.89 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 22.72 +/- 1.13 0.001% * 0.0784% (0.69 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.45 +/- 0.69 0.001% * 0.0581% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 18.46 +/- 0.76 0.005% * 0.0158% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 3 structures by 0.21 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 6.03: HA LEU 31 - QB ALA 34 2.62 +/- 0.32 100.000% *100.0000% (0.65 0.75 6.03) = 100.000% kept Distance limit 3.20 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 = 0.745, support = 2.94, residual support = 8.97: T QG1 VAL 41 - QB ALA 34 2.20 +/- 0.26 92.806% * 89.0330% (0.75 10.00 2.96 9.02) = 99.404% kept HG LEU 31 - QB ALA 34 4.54 +/- 1.07 5.050% * 9.7807% (0.83 1.00 1.99 6.03) = 0.594% QD2 LEU 73 - QB ALA 34 5.26 +/- 1.02 1.715% * 0.0854% (0.72 1.00 0.02 0.02) = 0.002% QG1 VAL 43 - QB ALA 34 5.90 +/- 0.82 0.403% * 0.0690% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 9.35 +/- 0.58 0.022% * 0.4382% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.23 +/- 0.46 0.002% * 0.5608% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.04 +/- 0.65 0.003% * 0.0329% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.02 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.26, residual support = 18.1: HN ASN 35 - QB ALA 34 2.90 +/- 0.08 99.902% * 98.5791% (0.62 3.26 18.11) = 100.000% kept HN PHE 97 - QB ALA 34 9.44 +/- 0.30 0.087% * 0.2715% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 15.43 +/- 2.26 0.009% * 0.8778% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 17.98 +/- 0.50 0.002% * 0.2715% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 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 = 3.76, residual support = 25.6: O HN ALA 34 - QB ALA 34 2.03 +/- 0.08 99.996% * 98.3907% (0.58 3.76 25.59) = 100.000% kept HN THR 26 - QB ALA 34 11.29 +/- 0.48 0.004% * 0.2250% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 16.98 +/- 1.96 0.000% * 0.6186% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 19.89 +/- 0.61 0.000% * 0.7657% (0.85 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.56, residual support = 25.6: O HN ALA 34 - HA ALA 34 2.79 +/- 0.03 99.589% * 98.3097% (0.87 3.56 25.59) = 99.999% kept HN GLN 32 - HA ALA 34 6.98 +/- 0.18 0.410% * 0.1591% (0.25 0.02 0.59) = 0.001% HN LEU 80 - HA ALA 34 22.40 +/- 2.34 0.000% * 0.5711% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 25.65 +/- 0.77 0.000% * 0.5414% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 23.34 +/- 1.76 0.000% * 0.1268% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 25.89 +/- 1.29 0.000% * 0.1243% (0.19 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 32.46 +/- 2.18 0.000% * 0.1311% (0.21 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 26.84 +/- 1.71 0.000% * 0.0365% (0.06 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.881, support = 2.63, residual support = 6.57: HB THR 39 - HA ALA 34 3.55 +/- 1.89 57.124% * 79.6962% (0.88 2.96 7.57) = 86.097% kept HB3 SER 37 - HA ALA 34 3.21 +/- 0.42 42.124% * 17.4502% (0.89 0.64 0.38) = 13.902% kept HA GLN 30 - HA ALA 34 6.85 +/- 0.80 0.731% * 0.0963% (0.16 0.02 0.19) = 0.001% QB SER 13 - HA ALA 34 13.23 +/- 2.23 0.009% * 0.5307% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 12.47 +/- 0.71 0.009% * 0.0965% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.41 +/- 0.55 0.001% * 0.4203% (0.69 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 18.75 +/- 1.83 0.001% * 0.1237% (0.20 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 25.73 +/- 3.68 0.000% * 0.3993% (0.65 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 22.05 +/- 1.94 0.000% * 0.1260% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 29.54 +/- 1.39 0.000% * 0.5487% (0.89 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 23.73 +/- 2.26 0.000% * 0.1218% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 28.81 +/- 0.85 0.000% * 0.1224% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 34.09 +/- 1.46 0.000% * 0.1260% (0.21 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 26.35 +/- 1.76 0.000% * 0.0221% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 28.99 +/- 1.27 0.000% * 0.0281% (0.05 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 36.54 +/- 2.85 0.000% * 0.0917% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 54.2: O T HA ASN 35 - HB2 ASN 35 2.77 +/- 0.05 99.729% * 97.5620% (0.90 10.00 4.03 54.22) = 99.999% kept T HA LEU 40 - HB2 ASN 35 8.93 +/- 1.10 0.139% * 0.7037% (0.65 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 ASN 35 9.66 +/- 1.45 0.105% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 12.69 +/- 0.76 0.012% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 15.08 +/- 1.53 0.005% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.69 +/- 0.47 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.56 +/- 1.26 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 18.37 +/- 2.64 0.002% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.68 +/- 0.72 0.002% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 22.38 +/- 1.55 0.000% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 25.30 +/- 0.90 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 20.97 +/- 3.02 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 25.75 +/- 0.88 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 24.05 +/- 0.61 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 27.64 +/- 1.06 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 29.65 +/- 1.18 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 25.26 +/- 0.54 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 30.39 +/- 0.70 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.57, residual support = 54.2: O HN ASN 35 - HB2 ASN 35 2.38 +/- 0.39 99.951% * 98.6026% (0.57 5.57 54.22) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.86 +/- 1.33 0.018% * 0.3542% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 10.56 +/- 0.50 0.022% * 0.1102% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 15.53 +/- 2.56 0.003% * 0.3046% (0.49 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 17.14 +/- 2.09 0.002% * 0.2134% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 16.98 +/- 0.87 0.001% * 0.1102% (0.18 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 20.82 +/- 3.25 0.001% * 0.1096% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 19.36 +/- 2.68 0.001% * 0.0664% (0.11 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 19.95 +/- 1.85 0.001% * 0.0947% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 23.31 +/- 4.31 0.001% * 0.0341% (0.05 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 54.2: O HD21 ASN 35 - HB2 ASN 35 2.62 +/- 0.34 99.945% * 98.4659% (1.00 3.59 54.22) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 10.67 +/- 1.41 0.035% * 0.1705% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 11.94 +/- 0.94 0.017% * 0.1303% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 18.81 +/- 0.93 0.001% * 0.4188% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 18.88 +/- 0.93 0.001% * 0.1524% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.28 +/- 0.78 0.000% * 0.1034% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.29 +/- 0.44 0.000% * 0.0474% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 30.96 +/- 1.24 0.000% * 0.3324% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 25.73 +/- 1.94 0.000% * 0.0425% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 33.13 +/- 1.77 0.000% * 0.1366% (0.25 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.979, support = 2.35, residual support = 8.09: T HA GLN 32 - HB2 ASN 35 3.02 +/- 0.33 86.350% * 88.6177% (0.99 10.00 2.31 7.77) = 98.640% kept T HA GLU- 29 - HB2 ASN 28 4.33 +/- 0.11 11.064% * 9.4871% (0.11 10.00 4.90 31.31) = 1.353% kept T HA LYS+ 33 - HB2 ASN 35 5.71 +/- 0.14 2.112% * 0.1991% (0.22 10.00 0.02 0.58) = 0.005% T HA GLN 32 - HB2 ASN 28 8.28 +/- 0.62 0.245% * 0.2757% (0.31 10.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB2 ASN 35 8.73 +/- 0.50 0.164% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 11.13 +/- 0.39 0.038% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.21 +/- 1.06 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.26 +/- 0.95 0.004% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 15.72 +/- 4.57 0.009% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 18.18 +/- 1.47 0.003% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.31 +/- 0.68 0.000% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 15.96 +/- 0.29 0.004% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 18.89 +/- 3.28 0.002% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 21.20 +/- 0.81 0.001% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 24.74 +/- 4.65 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 23.98 +/- 2.30 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 27.91 +/- 1.09 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 29.18 +/- 1.08 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 24.35 +/- 0.86 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.17 +/- 1.01 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 26.53 +/- 3.36 0.000% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 31.69 +/- 2.35 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 23.94 +/- 1.31 0.000% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 28.11 +/- 0.76 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.86, residual support = 45.8: QB GLU- 36 - HB3 ASN 35 4.05 +/- 0.11 97.830% * 98.6096% (0.99 4.86 45.83) = 99.997% kept HB2 LYS+ 38 - HB3 ASN 35 8.06 +/- 0.43 1.707% * 0.0718% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HB3 ASN 35 10.88 +/- 0.58 0.288% * 0.3782% (0.92 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.91 +/- 0.76 0.171% * 0.2320% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 22.43 +/- 2.15 0.004% * 0.3954% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 32.54 +/- 1.21 0.000% * 0.3131% (0.76 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.22 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 5.11, residual support = 41.5: QB GLU- 36 - HB2 ASN 35 4.81 +/- 0.38 28.742% * 69.4951% (0.99 1.00 5.28 45.83) = 70.517% kept HG3 GLU- 29 - HB2 ASN 28 4.33 +/- 0.77 59.064% * 11.1141% (0.18 1.00 4.75 31.31) = 23.175% kept HB3 GLU- 29 - HB2 ASN 28 5.74 +/- 0.48 10.520% * 16.9654% (0.29 1.00 4.45 31.31) = 6.301% kept T HB3 GLU- 79 - HB2 ASN 28 13.14 +/- 2.11 0.075% * 0.7970% (0.30 10.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HB2 ASN 35 8.18 +/- 0.52 1.108% * 0.0465% (0.18 1.00 0.02 0.02) = 0.002% HB3 GLU- 29 - HB2 ASN 35 10.62 +/- 0.41 0.204% * 0.2451% (0.92 1.00 0.02 0.02) = 0.002% HG3 GLU- 29 - HB2 ASN 35 11.56 +/- 0.61 0.128% * 0.1503% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 11.37 +/- 0.46 0.142% * 0.0819% (0.31 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 ASN 28 24.38 +/- 1.61 0.001% * 0.6311% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.44 +/- 2.47 0.004% * 0.2562% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.41 +/- 1.04 0.011% * 0.0145% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 31.39 +/- 1.46 0.000% * 0.2029% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.14 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.508, support = 2.14, residual support = 7.42: HA GLN 32 - HB3 ASN 35 3.12 +/- 0.42 95.403% * 41.7778% (0.49 1.00 2.18 7.77) = 95.141% kept HA LYS+ 33 - HB3 ASN 35 5.37 +/- 0.24 4.372% * 46.5215% (0.92 1.00 1.28 0.58) = 4.855% kept HA GLU- 29 - HB3 ASN 35 9.00 +/- 0.66 0.180% * 0.7805% (0.99 1.00 0.02 0.02) = 0.003% T HA VAL 18 - HB3 ASN 35 17.05 +/- 0.80 0.005% * 7.8567% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 12.24 +/- 1.01 0.039% * 0.5094% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 25.66 +/- 4.45 0.000% * 0.7857% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 27.12 +/- 1.21 0.000% * 0.5094% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.94 +/- 0.89 0.000% * 0.6018% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 32.80 +/- 2.12 0.000% * 0.4143% (0.53 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.36 +/- 0.98 0.000% * 0.2430% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.2: O HA ASN 35 - HB3 ASN 35 2.99 +/- 0.03 99.790% * 97.1954% (0.90 3.95 54.22) = 99.999% kept HA LEU 40 - HB3 ASN 35 9.76 +/- 1.07 0.113% * 0.3551% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 ASN 35 10.49 +/- 1.40 0.086% * 0.4195% (0.76 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 15.37 +/- 1.74 0.007% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 18.25 +/- 2.82 0.003% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 23.13 +/- 1.57 0.001% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 26.46 +/- 0.80 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.76 +/- 0.89 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 30.81 +/- 1.04 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.30 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 = 54.2: O HD21 ASN 35 - HB3 ASN 35 2.53 +/- 0.28 99.999% * 98.8497% (1.00 3.26 54.22) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 19.48 +/- 0.90 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.61 +/- 0.97 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 32.06 +/- 1.16 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 34.27 +/- 1.58 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 45.8: HN GLU- 36 - HB3 ASN 35 2.89 +/- 0.17 99.418% * 98.9717% (0.97 5.91 45.83) = 99.998% kept HN THR 39 - HB3 ASN 35 7.16 +/- 0.45 0.506% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 10.57 +/- 1.26 0.066% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.72 +/- 0.68 0.009% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 28.05 +/- 2.43 0.000% * 0.3203% (0.92 0.02 0.02) = 0.000% Distance limit 3.40 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 = 54.2: O HN ASN 35 - HB3 ASN 35 2.79 +/- 0.30 99.999% * 99.6792% (0.97 5.59 54.22) = 100.000% kept HN ALA 12 - HB3 ASN 35 20.55 +/- 3.36 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.2: O HD22 ASN 35 - HB3 ASN 35 3.63 +/- 0.13 100.000% *100.0000% (0.99 3.26 54.22) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 45.8: HN GLU- 36 - HB2 ASN 35 3.44 +/- 0.24 97.758% * 98.9280% (0.92 6.05 45.83) = 99.995% kept HN THR 39 - HB2 ASN 35 6.97 +/- 0.60 1.838% * 0.1863% (0.53 0.02 0.02) = 0.004% HN LYS+ 102 - HB2 ASN 35 9.76 +/- 1.28 0.316% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 11.84 +/- 0.49 0.063% * 0.1017% (0.29 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 16.68 +/- 1.16 0.009% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 15.41 +/- 0.59 0.013% * 0.0580% (0.16 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 20.17 +/- 1.98 0.003% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 26.91 +/- 2.71 0.001% * 0.2005% (0.57 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.08 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.88, residual support = 83.6: O T HA GLU- 36 - QB GLU- 36 2.45 +/- 0.18 99.993% * 99.4140% (0.84 10.00 4.88 83.63) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.52 +/- 0.49 0.006% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.02 +/- 0.87 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 21.29 +/- 2.32 0.000% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 26.38 +/- 1.92 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 23.77 +/- 1.45 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.95 +/- 0.97 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 27.79 +/- 0.83 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 26.29 +/- 1.21 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 30.45 +/- 1.84 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 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 3.12 +/- 0.31 87.332% * 95.6908% (0.45 3.72 19.52) = 99.957% kept HN LYS+ 33 - QB GLU- 36 4.50 +/- 0.26 10.605% * 0.3194% (0.28 0.02 0.02) = 0.041% HN LYS+ 33 - HB3 GLU- 29 6.29 +/- 0.58 1.948% * 0.0990% (0.09 0.02 0.02) = 0.002% HN CYS 21 - HB3 GLU- 29 10.85 +/- 0.81 0.063% * 0.3435% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.58 +/- 0.82 0.045% * 0.1596% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.13 +/- 0.54 0.005% * 1.1088% (0.97 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 23.43 +/- 0.71 0.001% * 0.9966% (0.87 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 29.61 +/- 1.75 0.000% * 0.7433% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 25.95 +/- 1.91 0.000% * 0.2303% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 26.67 +/- 0.55 0.000% * 0.3088% (0.27 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.02 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 2.11 +/- 0.11 99.871% * 99.0493% (0.69 7.41 83.63) = 100.000% kept HN THR 39 - QB GLU- 36 6.65 +/- 0.68 0.117% * 0.1082% (0.28 0.02 0.12) = 0.000% HN LYS+ 102 - QB GLU- 36 12.65 +/- 0.91 0.002% * 0.3374% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.31 +/- 0.48 0.008% * 0.0828% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 14.12 +/- 0.51 0.001% * 0.0335% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.51 +/- 0.55 0.000% * 0.0970% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 18.54 +/- 1.11 0.000% * 0.1045% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 21.04 +/- 0.70 0.000% * 0.0301% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 27.73 +/- 2.03 0.000% * 0.1201% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 24.51 +/- 1.76 0.000% * 0.0372% (0.10 0.02 0.02) = 0.000% Distance limit 3.10 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 3.48 +/- 0.47 99.970% * 98.4334% (0.28 4.95 83.63) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 14.30 +/- 0.89 0.027% * 0.6413% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 20.07 +/- 0.88 0.003% * 0.9253% (0.65 0.02 0.02) = 0.000% Distance limit 4.21 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 3.96 +/- 0.12 98.328% * 98.8366% (0.69 4.95 83.63) = 99.997% kept HN THR 39 - HG3 GLU- 36 8.63 +/- 1.23 1.551% * 0.1616% (0.28 0.02 0.12) = 0.003% HN LYS+ 102 - HG3 GLU- 36 15.13 +/- 0.91 0.035% * 0.5043% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 17.32 +/- 3.30 0.053% * 0.0498% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.79 +/- 0.62 0.005% * 0.1450% (0.25 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 17.24 +/- 2.45 0.025% * 0.0201% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 25.32 +/- 3.01 0.002% * 0.0628% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 31.98 +/- 2.17 0.000% * 0.1794% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.46 +/- 2.16 0.001% * 0.0181% (0.03 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 36.56 +/- 3.68 0.000% * 0.0224% (0.04 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.03 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 2.83 +/- 0.04 99.986% * 98.6045% (0.28 5.57 83.63) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.82 +/- 0.96 0.013% * 0.5712% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 18.92 +/- 0.62 0.001% * 0.8242% (0.65 0.02 0.02) = 0.000% Distance limit 3.44 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 = 25.6: O HN SER 37 - HB2 SER 37 3.16 +/- 0.56 99.993% * 98.6685% (0.98 3.43 25.55) = 100.000% kept HN CYS 21 - HB2 SER 37 17.32 +/- 1.31 0.006% * 0.2412% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 23.11 +/- 0.73 0.001% * 0.5089% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 33.72 +/- 1.78 0.000% * 0.5815% (0.99 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.514, support = 0.02, residual support = 0.02: HN GLN 30 - HB3 SER 37 10.80 +/- 0.90 40.444% * 12.9780% (0.47 0.02 0.02) = 46.515% kept HN GLU- 29 - HB3 SER 37 13.05 +/- 0.89 12.567% * 22.4691% (0.82 0.02 0.02) = 25.023% kept HN VAL 18 - QB SER 13 11.58 +/- 1.37 29.934% * 4.8772% (0.18 0.02 0.02) = 12.938% kept HN GLN 30 - QB SER 13 15.29 +/- 2.43 7.767% * 9.9312% (0.36 0.02 0.02) = 6.836% kept HN GLU- 29 - QB SER 13 17.24 +/- 2.58 3.522% * 17.1942% (0.63 0.02 0.02) = 5.367% kept HN VAL 18 - HB3 SER 37 15.02 +/- 1.26 5.659% * 6.3735% (0.23 0.02 0.02) = 3.196% kept HN ASP- 86 - HB3 SER 37 32.03 +/- 2.68 0.060% * 14.8290% (0.54 0.02 0.02) = 0.079% HN ASP- 86 - QB SER 13 33.31 +/- 2.23 0.046% * 11.3477% (0.41 0.02 0.02) = 0.046% Distance limit 3.74 A violated in 20 structures by 5.41 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 = 214.5: O HN LYS+ 38 - HA LYS+ 38 2.35 +/- 0.28 96.874% * 99.5703% (0.92 6.07 214.51) = 99.998% kept HN SER 37 - HA LYS+ 38 4.39 +/- 0.18 2.521% * 0.0886% (0.25 0.02 8.65) = 0.002% HN LYS+ 38 - HA GLU- 100 6.05 +/- 1.21 0.497% * 0.0198% (0.06 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 11.03 +/- 0.64 0.010% * 0.0548% (0.15 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.81 +/- 0.94 0.088% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 11.73 +/- 0.90 0.009% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.11 +/- 1.29 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 29.33 +/- 0.84 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 20.77 +/- 0.78 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 28.44 +/- 0.74 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.02 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 29.2: O HN THR 39 - HA LYS+ 38 3.20 +/- 0.43 80.947% * 98.8416% (0.92 6.05 29.18) = 99.979% kept HN GLU- 36 - HA LYS+ 38 5.49 +/- 0.47 3.903% * 0.3348% (0.95 0.02 0.76) = 0.016% HN LYS+ 102 - HA GLU- 100 4.87 +/- 0.40 8.968% * 0.0171% (0.05 0.02 0.02) = 0.002% HN THR 39 - HA GLU- 100 5.39 +/- 1.23 5.383% * 0.0197% (0.06 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 9.03 +/- 2.15 0.367% * 0.2834% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 100 8.09 +/- 0.68 0.423% * 0.0202% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 16.91 +/- 0.49 0.004% * 0.1207% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 30.23 +/- 2.51 0.000% * 0.3348% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 17.41 +/- 0.94 0.004% * 0.0073% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 28.39 +/- 2.66 0.000% * 0.0202% (0.06 0.02 0.02) = 0.000% Distance limit 3.46 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 = 8.64: HN SER 37 - HB2 LYS+ 38 5.36 +/- 0.45 99.904% * 32.1378% (1.00 0.02 8.65) = 99.950% kept HN ILE 119 - HB2 LYS+ 38 21.19 +/- 1.67 0.035% * 25.7912% (0.80 0.02 0.02) = 0.028% HN CYS 21 - HB2 LYS+ 38 19.88 +/- 2.41 0.059% * 10.9869% (0.34 0.02 0.02) = 0.020% HN ILE 89 - HB2 LYS+ 38 34.06 +/- 2.30 0.002% * 31.0842% (0.97 0.02 0.02) = 0.002% Distance limit 3.65 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.6, residual support = 29.2: HN THR 39 - HB2 LYS+ 38 3.31 +/- 0.60 98.304% * 98.1747% (0.45 5.60 29.18) = 99.988% kept HN GLU- 36 - HB2 LYS+ 38 6.98 +/- 0.38 1.442% * 0.6783% (0.87 0.02 0.76) = 0.010% HN LYS+ 102 - HB2 LYS+ 38 10.05 +/- 1.17 0.254% * 0.7665% (0.98 0.02 0.02) = 0.002% HD1 TRP 87 - HB2 LYS+ 38 31.79 +/- 2.80 0.000% * 0.3806% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 1 structures by 0.27 A, kept. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.786, support = 5.78, residual support = 207.4: HN LYS+ 38 - HG2 LYS+ 38 3.12 +/- 0.20 90.005% * 75.0940% (0.80 5.84 214.51) = 96.565% kept HN SER 37 - HG2 LYS+ 38 4.54 +/- 0.08 9.784% * 24.5727% (0.38 4.08 8.65) = 3.435% kept HN LYS+ 38 - HG2 LYS+ 99 9.15 +/- 0.61 0.157% * 0.0701% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 10.93 +/- 0.60 0.054% * 0.0328% (0.10 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 31.24 +/- 2.37 0.000% * 0.1095% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 26.87 +/- 0.70 0.000% * 0.0299% (0.09 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 34.40 +/- 2.17 0.000% * 0.0715% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 31.35 +/- 1.56 0.000% * 0.0195% (0.06 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.783, support = 5.7, residual support = 206.1: HN LYS+ 38 - HG3 LYS+ 38 3.41 +/- 0.20 89.510% * 72.4415% (0.80 5.75 214.51) = 95.921% kept HN SER 37 - HG3 LYS+ 38 4.97 +/- 0.33 10.092% * 27.3239% (0.38 4.63 8.65) = 4.079% kept HN LYS+ 38 - HG3 LYS+ 99 9.65 +/- 1.21 0.301% * 0.0263% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 11.44 +/- 1.28 0.096% * 0.0123% (0.04 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 30.71 +/- 2.89 0.000% * 0.1074% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 33.67 +/- 2.64 0.000% * 0.0701% (0.22 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 26.78 +/- 0.68 0.000% * 0.0112% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 31.45 +/- 1.70 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.02 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 3.92, residual support = 38.4: O HN THR 39 - HA THR 39 2.76 +/- 0.05 96.450% * 79.9003% (0.97 3.95 38.72) = 99.285% kept HN LYS+ 102 - HA ILE 103 4.95 +/- 0.22 3.020% * 18.2999% (0.24 3.64 22.33) = 0.712% HN GLU- 36 - HA THR 39 7.75 +/- 1.12 0.412% * 0.3759% (0.90 0.02 0.12) = 0.002% HN LYS+ 102 - HA THR 39 9.15 +/- 0.93 0.093% * 0.3043% (0.73 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.27 +/- 0.82 0.014% * 0.1336% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.60 +/- 0.59 0.005% * 0.1242% (0.30 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.31 +/- 0.80 0.002% * 0.1723% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.84 +/- 0.97 0.002% * 0.0569% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 21.81 +/- 2.97 0.001% * 0.1357% (0.32 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 29.98 +/- 2.05 0.000% * 0.4108% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 23.35 +/- 0.51 0.000% * 0.0214% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 30.29 +/- 0.39 0.000% * 0.0647% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.12, residual support = 24.8: O HN LEU 40 - HA THR 39 2.78 +/- 0.43 97.813% * 99.1553% (0.57 4.12 24.83) = 99.993% kept HN GLY 101 - HA THR 39 7.45 +/- 0.89 0.881% * 0.5154% (0.61 0.02 0.02) = 0.005% HN GLY 101 - HA ILE 103 6.13 +/- 0.36 1.254% * 0.1703% (0.20 0.02 0.02) = 0.002% HN LEU 40 - HA ILE 103 10.52 +/- 0.35 0.052% * 0.1590% (0.19 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 4 structures by 0.18 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.95, residual support = 38.7: O HN THR 39 - HB THR 39 2.73 +/- 0.34 99.470% * 98.3652% (0.97 3.95 38.72) = 99.998% kept HN GLU- 36 - HB THR 39 6.85 +/- 0.53 0.474% * 0.4627% (0.90 0.02 0.12) = 0.002% HN LYS+ 102 - HB THR 39 10.39 +/- 0.86 0.052% * 0.3747% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 15.67 +/- 1.63 0.004% * 0.2121% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 29.28 +/- 1.86 0.000% * 0.5057% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 29.43 +/- 1.12 0.000% * 0.0796% (0.15 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.02 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 24.8: HN LEU 40 - HB THR 39 3.41 +/- 0.41 99.468% * 99.9107% (0.98 4.00 24.83) = 100.000% kept HN GLY 101 - HB THR 39 8.56 +/- 0.78 0.532% * 0.0893% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.593, support = 0.0199, residual support = 0.0199: HN LEU 71 - QG2 THR 39 3.61 +/- 1.31 99.153% * 9.9077% (0.60 0.02 0.02) = 99.553% kept HN THR 118 - QG2 THR 39 15.42 +/- 0.52 0.094% * 8.1660% (0.49 0.02 0.02) = 0.078% HN GLU- 114 - QB ALA 91 14.71 +/- 0.46 0.110% * 6.6763% (0.40 0.02 0.02) = 0.075% HN PHE 60 - QB ALA 91 12.77 +/- 0.57 0.261% * 2.3233% (0.14 0.02 0.02) = 0.061% HN GLN 116 - QB ALA 91 15.77 +/- 0.44 0.074% * 5.6891% (0.34 0.02 0.02) = 0.043% HN PHE 60 - QG2 THR 39 14.08 +/- 0.88 0.084% * 4.9200% (0.30 0.02 0.02) = 0.042% HN GLN 116 - QG2 THR 39 17.81 +/- 0.46 0.032% * 12.0477% (0.72 0.02 0.02) = 0.040% HN LEU 71 - QG2 THR 23 16.23 +/- 0.78 0.056% * 5.5597% (0.33 0.02 0.02) = 0.031% HN GLU- 114 - QG2 THR 39 19.44 +/- 0.43 0.021% * 14.1381% (0.85 0.02 0.02) = 0.030% HN THR 118 - QB ALA 91 17.17 +/- 0.37 0.044% * 3.8562% (0.23 0.02 0.02) = 0.017% HN LEU 71 - QB ALA 91 19.74 +/- 0.42 0.019% * 4.6786% (0.28 0.02 0.02) = 0.009% HN PHE 60 - QG2 THR 23 17.68 +/- 0.74 0.032% * 2.7609% (0.17 0.02 0.02) = 0.009% HN GLU- 114 - QG2 THR 23 23.56 +/- 0.92 0.006% * 7.9335% (0.48 0.02 0.02) = 0.005% HN GLN 116 - QG2 THR 23 23.63 +/- 0.81 0.006% * 6.7605% (0.41 0.02 0.02) = 0.004% HN THR 118 - QG2 THR 23 23.22 +/- 0.94 0.007% * 4.5823% (0.28 0.02 0.02) = 0.003% Distance limit 3.31 A violated in 4 structures by 0.58 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 = 3.79, residual support = 24.8: HN LEU 40 - QG2 THR 39 2.04 +/- 0.41 100.000% * 99.4579% (0.66 3.79 24.83) = 100.000% kept HN LEU 40 - QG2 THR 23 18.69 +/- 0.77 0.000% * 0.2944% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 22.42 +/- 0.46 0.000% * 0.2477% (0.31 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.585, support = 3.63, residual support = 16.6: O HN ALA 91 - QB ALA 91 2.58 +/- 0.21 85.120% * 58.4529% (0.61 3.62 14.31) = 90.772% kept HN THR 39 - QG2 THR 39 3.61 +/- 0.24 13.199% * 38.3162% (0.38 3.80 38.72) = 9.226% kept HN TRP 27 - QG2 THR 23 5.45 +/- 0.60 1.308% * 0.0517% (0.10 0.02 1.98) = 0.001% HD1 TRP 87 - QB ALA 91 9.16 +/- 0.83 0.045% * 0.4072% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.43 +/- 0.39 0.168% * 0.0944% (0.18 0.02 0.12) = 0.000% HN LYS+ 102 - QG2 THR 39 8.68 +/- 1.28 0.128% * 0.0560% (0.11 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 13.67 +/- 0.77 0.005% * 0.2804% (0.53 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.78 +/- 1.32 0.004% * 0.2323% (0.44 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 15.38 +/- 0.54 0.002% * 0.4919% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 12.44 +/- 0.76 0.007% * 0.1329% (0.25 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 14.00 +/- 1.02 0.004% * 0.1324% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 14.83 +/- 1.10 0.002% * 0.0428% (0.08 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 14.95 +/- 0.85 0.002% * 0.0340% (0.06 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 24.28 +/- 0.78 0.000% * 0.4267% (0.80 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.64 +/- 0.74 0.001% * 0.0449% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.58 +/- 0.65 0.001% * 0.0210% (0.04 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 24.43 +/- 1.47 0.000% * 0.1923% (0.36 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.60 +/- 0.72 0.001% * 0.0295% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 24.76 +/- 0.55 0.000% * 0.2000% (0.38 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 22.81 +/- 0.79 0.000% * 0.1186% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 24.28 +/- 0.80 0.000% * 0.1526% (0.29 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 18.61 +/- 1.43 0.001% * 0.0140% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 20.24 +/- 1.17 0.000% * 0.0125% (0.02 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 27.64 +/- 1.71 0.000% * 0.0627% (0.12 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 14.2: HN MET 92 - QB ALA 91 3.25 +/- 0.19 98.290% * 96.9887% (0.87 3.55 14.21) = 99.992% kept HN THR 46 - QB ALA 91 6.89 +/- 0.27 1.166% * 0.6171% (0.98 0.02 0.02) = 0.008% HN LYS+ 74 - QG2 THR 23 8.73 +/- 0.64 0.291% * 0.0574% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 12.81 +/- 0.35 0.028% * 0.5461% (0.87 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 12.25 +/- 1.38 0.042% * 0.2579% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 12.43 +/- 0.59 0.035% * 0.2148% (0.34 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 10.25 +/- 0.61 0.105% * 0.0649% (0.10 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.86 +/- 1.10 0.006% * 0.2914% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.51 +/- 2.72 0.010% * 0.1564% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 13.53 +/- 0.54 0.021% * 0.0574% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.10 +/- 0.75 0.001% * 0.2579% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 20.83 +/- 0.55 0.001% * 0.1014% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 22.98 +/- 3.85 0.002% * 0.0348% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 31.55 +/- 2.92 0.000% * 0.3312% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 22.74 +/- 0.84 0.001% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.16 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 4.74, residual support = 44.6: HA LYS+ 99 - QD2 LEU 40 2.04 +/- 0.39 68.115% * 45.8225% (0.80 4.01 16.22) = 64.954% kept HA LEU 40 - QD2 LEU 40 2.37 +/- 0.38 31.853% * 52.8695% (0.61 6.10 97.29) = 35.046% kept HA ASN 35 - QD2 LEU 40 8.16 +/- 0.87 0.021% * 0.2637% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 9.63 +/- 1.00 0.007% * 0.2831% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 11.71 +/- 0.91 0.002% * 0.1174% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.02 +/- 0.47 0.001% * 0.2702% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.55 +/- 0.51 0.001% * 0.1281% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 16.11 +/- 0.45 0.000% * 0.1281% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 16.34 +/- 1.06 0.000% * 0.1174% (0.41 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 4.23, residual support = 95.1: HA LEU 40 - QD1 LEU 40 3.69 +/- 0.47 71.607% * 90.8390% (0.99 4.32 97.29) = 97.247% kept HA LYS+ 99 - QD1 LEU 40 4.40 +/- 0.60 26.491% * 6.9338% (0.31 1.06 16.22) = 2.746% kept HA LEU 123 - QD1 LEU 40 8.61 +/- 1.16 0.860% * 0.2573% (0.61 0.02 0.02) = 0.003% HA GLU- 15 - QD1 LEU 40 10.12 +/- 0.82 0.208% * 0.3804% (0.90 0.02 0.02) = 0.001% HA ASN 35 - QD1 LEU 40 9.30 +/- 0.93 0.371% * 0.1902% (0.45 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.10 +/- 0.45 0.206% * 0.1309% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 12.68 +/- 0.51 0.056% * 0.3915% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 11.10 +/- 0.40 0.109% * 0.1309% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 12.69 +/- 0.43 0.052% * 0.2065% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 15.01 +/- 0.84 0.018% * 0.3804% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.44 +/- 0.29 0.023% * 0.1592% (0.38 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.05 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.68, support = 0.02, residual support = 0.02: T HB3 HIS 122 - QD1 LEU 40 5.41 +/- 1.22 70.688% * 81.4215% (0.69 10.00 0.02 0.02) = 98.090% kept QE LYS+ 121 - QD1 LEU 40 7.58 +/- 2.30 25.851% * 4.0433% (0.34 1.00 0.02 0.02) = 1.781% kept QE LYS+ 74 - QD1 LEU 40 9.85 +/- 0.62 3.186% * 2.0759% (0.18 1.00 0.02 0.02) = 0.113% HB3 ASP- 78 - QD1 LEU 40 20.11 +/- 0.64 0.050% * 10.6304% (0.90 1.00 0.02 0.02) = 0.009% QB CYS 50 - QD1 LEU 40 15.54 +/- 0.59 0.225% * 1.8289% (0.15 1.00 0.02 0.02) = 0.007% Distance limit 3.65 A violated in 13 structures by 1.32 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 LEU 40 8.20 +/- 0.58 69.753% * 23.0961% (0.84 0.02 0.02) = 66.555% kept HE21 GLN 30 - QD1 LEU 40 10.13 +/- 1.34 24.223% * 27.6510% (1.00 0.02 0.02) = 27.671% kept HD1 TRP 27 - QD1 LEU 40 12.58 +/- 0.85 5.812% * 23.0961% (0.84 0.02 0.02) = 5.545% kept HH2 TRP 49 - QD1 LEU 40 21.58 +/- 0.58 0.212% * 26.1568% (0.95 0.02 0.02) = 0.229% Distance limit 3.69 A violated in 20 structures by 3.99 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.37 +/- 0.53 60.538% * 23.0961% (0.84 0.02 0.02) = 57.439% kept HE21 GLN 30 - QD2 LEU 40 10.86 +/- 1.11 27.136% * 27.6510% (1.00 0.02 0.02) = 30.825% kept HD1 TRP 27 - QD2 LEU 40 12.41 +/- 1.02 11.999% * 23.0961% (0.84 0.02 0.02) = 11.385% kept HH2 TRP 49 - QD2 LEU 40 22.43 +/- 0.90 0.327% * 26.1568% (0.95 0.02 0.02) = 0.351% Distance limit 3.51 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.3, residual support = 19.5: HN VAL 41 - QD2 LEU 40 2.57 +/- 0.61 100.000% *100.0000% (0.73 4.30 19.49) = 100.000% kept Distance limit 3.04 A violated in 0 structures by 0.06 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.66, residual support = 9.89: HN LEU 98 - QD2 LEU 40 2.66 +/- 0.49 100.000% *100.0000% (0.97 4.66 9.89) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.95, residual support = 97.3: O HN LEU 40 - HB3 LEU 40 2.75 +/- 0.20 99.389% * 99.8721% (0.98 4.95 97.29) = 100.000% kept HN GLY 101 - HB3 LEU 40 7.55 +/- 1.27 0.608% * 0.0721% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 17.84 +/- 0.74 0.001% * 0.0474% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.31 +/- 1.01 0.001% * 0.0085% (0.02 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.07, residual support = 97.3: O HN LEU 40 - HB2 LEU 40 2.32 +/- 0.13 99.906% * 99.9637% (0.76 5.07 97.29) = 100.000% kept HN LEU 40 - HB2 LEU 67 7.82 +/- 0.93 0.094% * 0.0363% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 32.9: QG2 VAL 70 - HB2 LEU 40 2.84 +/- 0.52 71.503% * 99.9538% (0.80 3.99 32.90) = 99.982% kept QG2 VAL 70 - HB2 LEU 67 3.48 +/- 0.51 28.497% * 0.0462% (0.07 0.02 0.34) = 0.018% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.9: T QG2 VAL 70 - HB3 LEU 40 2.93 +/- 0.92 99.920% * 99.8828% (0.98 10.00 3.99 32.90) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.06 +/- 0.59 0.080% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.09 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.249, support = 4.8, residual support = 89.0: O T HA LEU 40 - HG LEU 40 3.14 +/- 0.37 70.122% * 58.0470% (0.18 10.00 5.18 97.29) = 89.864% kept HA LYS+ 99 - HG LEU 40 4.04 +/- 0.55 17.128% * 24.7827% (0.98 1.00 1.53 16.22) = 9.371% kept HA ASP- 113 - HG LEU 115 5.66 +/- 0.74 3.217% * 10.3083% (0.53 1.00 1.16 0.02) = 0.732% HA ILE 56 - HG LEU 115 5.04 +/- 0.73 5.841% * 0.1665% (0.50 1.00 0.02 0.02) = 0.021% T HA ASN 35 - HG LEU 40 10.01 +/- 1.18 0.089% * 2.9725% (0.90 10.00 0.02 0.02) = 0.006% HA PHE 59 - HG LEU 115 5.50 +/- 0.55 3.323% * 0.0655% (0.20 1.00 0.02 20.42) = 0.005% HA LEU 123 - HG LEU 40 11.41 +/- 1.56 0.063% * 0.2533% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 73 11.56 +/- 1.24 0.039% * 0.0606% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.61 +/- 1.00 0.015% * 0.1467% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.76 +/- 1.18 0.035% * 0.0554% (0.17 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.67 +/- 0.54 0.013% * 0.1131% (0.34 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 16.49 +/- 0.70 0.004% * 0.2875% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 10.04 +/- 1.09 0.092% * 0.0108% (0.03 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.77 +/- 1.00 0.002% * 0.3361% (0.10 10.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.19 +/- 1.27 0.000% * 1.7210% (0.52 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.68 +/- 0.60 0.001% * 0.3060% (0.92 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 18.74 +/- 1.00 0.002% * 0.1881% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 15.81 +/- 0.78 0.005% * 0.0536% (0.16 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.41 +/- 0.88 0.006% * 0.0211% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 19.08 +/- 1.28 0.002% * 0.0472% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 22.70 +/- 1.06 0.001% * 0.0570% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 32.9: T QG2 VAL 70 - HG LEU 40 2.83 +/- 0.68 98.798% * 99.2404% (0.98 10.00 4.02 32.90) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.89 +/- 0.68 1.173% * 0.1850% (0.18 10.00 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 12.57 +/- 0.83 0.029% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.11 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.9: QG2 VAL 70 - QD1 LEU 40 1.66 +/- 0.07 100.000% *100.0000% (0.80 3.47 32.90) = 100.000% kept Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.47, residual support = 32.9: QG2 VAL 70 - QD2 LEU 40 3.39 +/- 0.31 100.000% *100.0000% (0.53 4.47 32.90) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.31 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 10.27 +/- 0.54 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.53 A violated in 20 structures by 7.73 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.685, support = 4.15, residual support = 97.3: O T HG LEU 40 - QD2 LEU 40 2.10 +/- 0.02 67.341% * 71.1795% (0.65 10.00 3.91 97.29) = 84.567% kept O HB3 LEU 40 - QD2 LEU 40 2.50 +/- 0.47 32.515% * 26.9033% (0.90 1.00 5.45 97.29) = 15.433% kept HG LEU 67 - QD2 LEU 40 7.21 +/- 1.41 0.075% * 0.0841% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 8.71 +/- 1.25 0.021% * 0.2177% (0.20 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.37 +/- 0.77 0.001% * 1.0979% (1.00 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.74 +/- 0.82 0.035% * 0.0306% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 9.66 +/- 0.55 0.008% * 0.1098% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 12.71 +/- 0.81 0.002% * 0.3059% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.75 +/- 0.62 0.002% * 0.0712% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 0.243, support = 2.38, residual support = 16.2: T HB3 LYS+ 99 - QD2 LEU 40 2.65 +/- 0.67 67.541% * 44.3392% (0.22 10.00 2.26 16.22) = 62.554% kept T HB2 LYS+ 99 - QD2 LEU 40 3.16 +/- 0.64 32.375% * 55.3730% (0.28 10.00 2.59 16.22) = 37.446% kept HB VAL 43 - QD2 LEU 40 8.29 +/- 0.91 0.075% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.31 +/- 0.56 0.008% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 20.94 +/- 1.35 0.000% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 21.18 +/- 0.96 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.294, support = 0.0198, residual support = 0.0198: HB2 HIS 122 - QD2 LEU 40 5.99 +/- 1.03 85.681% * 19.5836% (0.31 0.02 0.02) = 90.622% kept HA LEU 63 - QD2 LEU 40 8.49 +/- 0.36 13.721% * 11.1120% (0.18 0.02 0.02) = 8.235% kept HA LYS+ 112 - QD2 LEU 40 14.82 +/- 0.58 0.478% * 35.9222% (0.57 0.02 0.02) = 0.927% HB2 HIS 22 - QD2 LEU 40 19.05 +/- 0.86 0.120% * 33.3822% (0.53 0.02 0.02) = 0.216% Distance limit 3.47 A violated in 20 structures by 2.35 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.58, residual support = 16.2: QE LYS+ 99 - QD2 LEU 40 2.68 +/- 0.84 99.515% * 98.7926% (0.69 4.58 16.22) = 99.997% kept QE LYS+ 102 - QD2 LEU 40 8.18 +/- 0.71 0.315% * 0.6278% (1.00 0.02 0.02) = 0.002% QE LYS+ 38 - QD2 LEU 40 9.74 +/- 0.79 0.170% * 0.5796% (0.92 0.02 0.02) = 0.001% Distance limit 3.87 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 = 1.26, residual support = 1.76: T HB3 PHE 97 - QD2 LEU 40 3.43 +/- 0.43 96.021% * 99.3770% (0.84 10.00 1.26 1.76) = 99.992% kept HB2 GLU- 100 - QD2 LEU 40 6.31 +/- 0.38 3.856% * 0.1871% (0.99 1.00 0.02 0.02) = 0.008% QG GLN 32 - QD2 LEU 40 11.53 +/- 0.84 0.077% * 0.0644% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.51 +/- 0.49 0.019% * 0.1786% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 16.49 +/- 1.11 0.010% * 0.1221% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 14.95 +/- 0.50 0.016% * 0.0708% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 97.3: O T HB2 LEU 40 - QD1 LEU 40 2.44 +/- 0.48 96.492% * 99.2435% (0.84 10.00 4.44 97.29) = 99.983% kept T HB2 LEU 67 - QD1 LEU 40 4.73 +/- 0.93 3.303% * 0.4885% (0.41 10.00 0.02 0.02) = 0.017% HB3 MET 96 - QD1 LEU 40 8.38 +/- 0.69 0.167% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 10.18 +/- 0.98 0.028% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 13.29 +/- 1.50 0.009% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 18.46 +/- 0.40 0.001% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.05 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.23, residual support = 97.2: O HB2 LEU 40 - QD2 LEU 40 2.94 +/- 0.35 99.070% * 88.2502% (0.34 1.00 5.23 97.29) = 99.911% kept T HB2 LEU 67 - QD2 LEU 40 6.85 +/- 0.77 0.876% * 8.8715% (0.90 10.00 0.02 0.02) = 0.089% HB VAL 18 - QD2 LEU 40 12.13 +/- 1.07 0.032% * 0.9892% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 40 12.89 +/- 0.59 0.017% * 0.5204% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.46 +/- 0.50 0.004% * 0.4815% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 19.91 +/- 0.48 0.001% * 0.8872% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.826, support = 3.81, residual support = 97.3: O T HB3 LEU 40 - QD1 LEU 40 2.49 +/- 0.26 28.613% * 84.9076% (0.90 10.00 3.58 97.29) = 71.836% kept O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 70.530% * 13.4961% (0.65 1.00 4.41 97.29) = 28.146% kept T HG LEU 67 - QD1 LEU 40 5.43 +/- 1.42 0.801% * 0.7235% (0.76 10.00 0.02 0.02) = 0.017% T HB3 LEU 115 - QD1 LEU 40 10.83 +/- 0.61 0.004% * 0.6125% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 9.15 +/- 0.68 0.011% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.02 +/- 0.99 0.029% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 9.92 +/- 1.00 0.008% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.37 +/- 0.77 0.002% * 0.0945% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.25 +/- 0.44 0.003% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 4.42, residual support = 96.7: O T QD1 LEU 40 - HB2 LEU 40 2.44 +/- 0.48 73.208% * 98.0054% (1.00 10.00 4.44 97.29) = 99.403% kept O QD2 LEU 67 - HB2 LEU 67 3.06 +/- 0.24 24.107% * 1.7762% (0.08 1.00 4.38 60.72) = 0.593% T QD1 LEU 40 - HB2 LEU 67 4.73 +/- 0.93 2.299% * 0.0903% (0.09 10.00 0.02 0.02) = 0.003% QD2 LEU 67 - HB2 LEU 40 6.33 +/- 0.79 0.384% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 40 16.56 +/- 0.42 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 16.66 +/- 0.42 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.07 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 97.3: O T QD1 LEU 40 - HB3 LEU 40 2.49 +/- 0.26 99.397% * 99.7412% (1.00 10.00 3.58 97.29) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 6.44 +/- 0.80 0.498% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 10.83 +/- 0.61 0.017% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 8.62 +/- 0.36 0.072% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 11.44 +/- 1.50 0.015% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.24 +/- 0.41 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 3.91, residual support = 97.3: O T QD2 LEU 40 - HG LEU 40 2.10 +/- 0.02 95.789% * 96.1741% (0.87 10.00 3.91 97.29) = 99.988% kept T QD1 LEU 67 - HG LEU 40 5.29 +/- 1.52 1.144% * 0.9261% (0.84 10.00 0.02 0.02) = 0.012% QD1 ILE 119 - HG LEU 115 3.94 +/- 0.25 2.374% * 0.0112% (0.10 1.00 0.02 9.95) = 0.000% T QD2 LEU 40 - HG LEU 73 8.71 +/- 1.25 0.028% * 0.1793% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.00 +/- 1.64 0.007% * 0.5362% (0.48 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 9.75 +/- 1.00 0.013% * 0.1727% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 73 5.71 +/- 1.13 0.481% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.67 +/- 0.48 0.021% * 0.0805% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 7.40 +/- 0.86 0.065% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 7.83 +/- 0.91 0.052% * 0.0179% (0.16 1.00 0.02 0.60) = 0.000% T QD2 LEU 40 - HG LEU 115 13.37 +/- 0.77 0.002% * 0.5568% (0.50 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 16.50 +/- 1.07 0.000% * 0.6725% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 16.36 +/- 1.35 0.001% * 0.3893% (0.35 10.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.41 +/- 0.54 0.013% * 0.0125% (0.11 1.00 0.02 41.97) = 0.000% QD1 ILE 119 - HG LEU 40 11.42 +/- 0.77 0.004% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.28 +/- 0.66 0.002% * 0.0466% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 15.90 +/- 1.32 0.001% * 0.0962% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.89 +/- 1.08 0.003% * 0.0150% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 17.77 +/- 0.98 0.000% * 0.0557% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 13.99 +/- 0.76 0.001% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.40 +/- 0.90 0.000% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.864, support = 3.82, residual support = 70.8: O T QG2 VAL 41 - QG1 VAL 41 2.08 +/- 0.03 71.944% * 92.5183% (0.87 10.00 3.87 71.67) = 97.945% kept QD2 LEU 98 - QG1 VAL 41 2.79 +/- 0.74 27.417% * 5.0902% (0.69 1.00 1.39 29.94) = 2.054% kept T QD1 LEU 73 - QG1 VAL 41 6.13 +/- 0.56 0.130% * 0.3292% (0.31 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QG2 VAL 18 6.25 +/- 0.75 0.151% * 0.2516% (0.24 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QG2 VAL 18 7.10 +/- 0.63 0.056% * 0.2516% (0.24 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 8.82 +/- 0.56 0.014% * 0.7071% (0.66 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.04 +/- 0.23 0.123% * 0.0394% (0.04 10.00 0.02 6.20) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.79 +/- 0.43 0.013% * 0.3292% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 7.22 +/- 0.85 0.057% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.48 +/- 0.59 0.041% * 0.0497% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 8.96 +/- 0.74 0.013% * 0.0957% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 10.43 +/- 0.97 0.006% * 0.0560% (0.52 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 8.93 +/- 0.44 0.011% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 13.31 +/- 1.53 0.002% * 0.0560% (0.52 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 8.57 +/- 0.65 0.016% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 14.11 +/- 3.02 0.001% * 0.0733% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.41 +/- 0.76 0.003% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 17.66 +/- 3.13 0.000% * 0.0394% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.4, residual support = 9.02: QB ALA 34 - QG2 VAL 41 2.78 +/- 0.48 99.588% * 83.1966% (0.18 1.40 9.02) = 99.990% kept HG2 LYS+ 99 - QG2 VAL 41 8.05 +/- 0.36 0.254% * 1.3426% (0.20 0.02 0.02) = 0.004% QG2 THR 77 - QG2 VAL 41 11.39 +/- 0.43 0.034% * 6.4178% (0.95 0.02 0.02) = 0.003% HG2 LYS+ 38 - QG2 VAL 41 9.24 +/- 0.72 0.091% * 1.8863% (0.28 0.02 0.02) = 0.002% QG2 THR 23 - QG2 VAL 41 11.39 +/- 0.81 0.032% * 3.0417% (0.45 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 19.39 +/- 1.04 0.001% * 4.1150% (0.61 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.05 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 2.83, residual support = 29.9: T QB LEU 98 - QG2 VAL 41 3.16 +/- 0.42 80.706% * 95.8151% (0.34 10.00 2.83 29.94) = 99.977% kept HG LEU 73 - QG2 VAL 41 4.49 +/- 1.01 18.484% * 0.0867% (0.31 1.00 0.02 0.02) = 0.021% HG12 ILE 19 - QG2 VAL 41 8.58 +/- 1.08 0.323% * 0.2803% (1.00 1.00 0.02 0.02) = 0.001% T HB2 LEU 80 - QG2 VAL 41 14.58 +/- 2.95 0.014% * 2.2492% (0.80 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 VAL 41 9.78 +/- 0.54 0.110% * 0.1929% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 41 10.78 +/- 0.37 0.058% * 0.1704% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 9.34 +/- 0.75 0.149% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 80 - QG2 VAL 41 13.15 +/- 3.61 0.031% * 0.2711% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 41 12.27 +/- 0.48 0.028% * 0.2346% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 12.89 +/- 1.52 0.023% * 0.1817% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 13.87 +/- 0.53 0.013% * 0.2753% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 14.41 +/- 2.36 0.048% * 0.0433% (0.15 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 13.67 +/- 0.45 0.014% * 0.1367% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.25 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 10.69 +/- 0.61 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.92 A violated in 20 structures by 7.76 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.29, residual support = 71.7: O HN VAL 41 - HB VAL 41 3.09 +/- 0.34 100.000% *100.0000% (0.47 4.29 71.67) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.52, residual support = 29.9: HN LEU 98 - QG1 VAL 41 3.77 +/- 0.23 90.380% * 99.5372% (0.98 3.52 29.94) = 99.996% kept HN LEU 98 - QD2 LEU 104 5.65 +/- 0.43 9.457% * 0.0304% (0.05 0.02 6.20) = 0.003% HN LEU 98 - QG2 VAL 18 11.04 +/- 0.64 0.164% * 0.4324% (0.75 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.18 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 10.87 +/- 0.72 58.289% * 34.1212% (0.66 0.02 0.02) = 75.493% kept QE PHE 59 - HB VAL 41 12.17 +/- 1.52 33.214% * 12.0603% (0.23 0.02 0.02) = 15.205% kept HN LYS+ 66 - HB VAL 41 15.36 +/- 0.43 7.384% * 29.5320% (0.57 0.02 0.02) = 8.277% kept HN LYS+ 81 - HB VAL 41 21.49 +/- 2.16 1.113% * 24.2865% (0.47 0.02 0.02) = 1.026% kept Distance limit 3.58 A violated in 20 structures by 6.30 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.06, residual support = 20.9: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.811% * 99.2415% (0.98 5.06 20.91) = 99.999% kept HN LEU 73 - HA VAL 41 6.47 +/- 0.40 0.164% * 0.3923% (0.98 0.02 0.02) = 0.001% HN ILE 19 - HA VAL 41 8.94 +/- 0.54 0.023% * 0.2427% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.08 +/- 0.31 0.002% * 0.1235% (0.31 0.02 0.02) = 0.000% Distance limit 2.89 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 = 4.97, residual support = 39.0: O HN VAL 43 - HA VAL 42 2.25 +/- 0.03 99.999% * 99.9053% (0.90 4.97 38.98) = 100.000% kept HN VAL 43 - HA PHE 55 16.71 +/- 0.50 0.001% * 0.0947% (0.21 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 0.02, residual support = 0.02: QD2 LEU 31 - QG2 VAL 41 2.74 +/- 0.75 99.946% * 16.0745% (0.34 0.02 0.02) = 99.865% kept QG2 VAL 83 - QG2 VAL 41 12.78 +/- 2.17 0.040% * 37.7342% (0.80 0.02 0.02) = 0.094% QD1 ILE 89 - QG2 VAL 41 14.91 +/- 1.46 0.014% * 46.1912% (0.98 0.02 0.02) = 0.041% Distance limit 2.91 A violated in 4 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.728, support = 0.0194, residual support = 17.0: T HB VAL 41 - HB VAL 42 6.15 +/- 0.30 15.196% * 26.8420% (0.84 10.00 0.02 20.91) = 76.909% kept HB2 LEU 71 - HB VAL 42 4.63 +/- 0.28 78.500% * 1.3538% (0.42 1.00 0.02 4.34) = 20.039% kept T QB LYS+ 102 - HB VAL 42 12.00 +/- 0.68 0.270% * 17.9927% (0.56 10.00 0.02 0.02) = 0.914% QB LYS+ 66 - HB VAL 42 9.63 +/- 0.44 1.009% * 2.7752% (0.87 1.00 0.02 0.02) = 0.528% HG2 PRO 93 - HB2 LYS+ 112 8.94 +/- 0.47 1.629% * 1.7026% (0.53 1.00 0.02 0.02) = 0.523% HG12 ILE 103 - HB VAL 42 9.79 +/- 0.58 0.968% * 2.4126% (0.75 1.00 0.02 0.02) = 0.440% HB3 PRO 52 - HB2 LYS+ 112 9.30 +/- 0.97 1.383% * 1.1905% (0.37 1.00 0.02 0.02) = 0.310% QB LYS+ 65 - HB VAL 42 10.64 +/- 0.31 0.564% * 1.4633% (0.46 1.00 0.02 0.02) = 0.156% HG LEU 123 - HB VAL 42 13.21 +/- 1.35 0.194% * 1.6870% (0.53 1.00 0.02 0.02) = 0.062% HG2 PRO 93 - HB VAL 42 15.70 +/- 0.53 0.053% * 2.4126% (0.75 1.00 0.02 0.02) = 0.024% QB LYS+ 66 - HB2 LYS+ 112 15.32 +/- 0.72 0.065% * 1.9585% (0.61 1.00 0.02 0.02) = 0.024% T HB VAL 41 - HB2 LYS+ 112 23.02 +/- 0.88 0.005% * 18.9430% (0.59 10.00 0.02 0.02) = 0.019% HG LEU 123 - HB2 LYS+ 112 15.23 +/- 1.02 0.070% * 1.1905% (0.37 1.00 0.02 0.02) = 0.016% T QB LYS+ 102 - HB2 LYS+ 112 22.32 +/- 0.44 0.006% * 12.6979% (0.40 10.00 0.02 0.02) = 0.015% QB LYS+ 65 - HB2 LYS+ 112 15.75 +/- 0.72 0.053% * 1.0327% (0.32 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - HB VAL 42 18.73 +/- 1.13 0.020% * 1.6870% (0.53 1.00 0.02 0.02) = 0.006% HG12 ILE 103 - HB2 LYS+ 112 20.75 +/- 0.53 0.010% * 1.7026% (0.53 1.00 0.02 0.02) = 0.003% HB2 LEU 71 - HB2 LYS+ 112 23.16 +/- 0.63 0.005% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.20 A violated in 20 structures by 1.29 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 4.99, residual support = 78.9: HN VAL 42 - QG2 VAL 42 3.00 +/- 0.15 84.189% * 71.7745% (0.64 5.20 84.23) = 93.489% kept HN LEU 73 - QG2 VAL 42 4.83 +/- 1.14 15.086% * 27.8890% (0.64 2.02 2.51) = 6.509% kept HN LYS+ 106 - QG2 VAL 42 8.34 +/- 0.87 0.277% * 0.2761% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.34 +/- 1.05 0.448% * 0.0604% (0.14 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.16, residual support = 39.0: HN VAL 43 - QG2 VAL 42 3.71 +/- 0.24 100.000% *100.0000% (0.72 5.16 38.98) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.07 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 3.98, residual support = 83.9: O T HA VAL 42 - QG1 VAL 42 2.46 +/- 0.17 92.737% * 91.5980% (0.97 10.00 4.00 84.23) = 99.596% kept HA THR 46 - QB ALA 47 3.87 +/- 0.03 6.439% * 5.3460% (0.44 1.00 2.57 12.69) = 0.404% T HA GLN 17 - QG1 VAL 42 9.01 +/- 0.49 0.045% * 0.5556% (0.59 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 47 6.06 +/- 0.94 0.610% * 0.0297% (0.31 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 9.67 +/- 0.56 0.030% * 0.4478% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 12.79 +/- 0.27 0.005% * 0.5186% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.68 +/- 0.22 0.002% * 0.7910% (0.83 10.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 8.38 +/- 0.66 0.078% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.79 +/- 0.44 0.027% * 0.0482% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.11 +/- 0.33 0.021% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.76 +/- 0.63 0.001% * 0.4798% (0.51 10.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.85 +/- 0.52 0.003% * 0.0556% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 17.52 +/- 0.54 0.001% * 0.0344% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.79 +/- 0.75 0.000% * 0.0480% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.915, support = 1.96, residual support = 6.21: QD PHE 60 - QG1 VAL 42 3.62 +/- 0.61 73.049% * 89.2289% (0.93 2.00 6.38) = 97.259% kept QE PHE 59 - QG1 VAL 42 5.01 +/- 1.40 25.736% * 7.1054% (0.33 0.45 0.02) = 2.729% kept HN LYS+ 66 - QG1 VAL 42 8.04 +/- 0.34 0.539% * 0.7723% (0.81 0.02 0.02) = 0.006% QD PHE 60 - QB ALA 47 9.14 +/- 0.96 0.341% * 0.7706% (0.80 0.02 0.02) = 0.004% HN LYS+ 81 - QB ALA 47 9.90 +/- 1.42 0.264% * 0.5485% (0.57 0.02 0.02) = 0.002% QE PHE 59 - QB ALA 47 11.76 +/- 1.11 0.060% * 0.2724% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 16.69 +/- 1.16 0.007% * 0.6351% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 17.47 +/- 0.51 0.005% * 0.6669% (0.70 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 2 structures by 0.37 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.27, residual support = 60.9: HN VAL 42 - QG1 VAL 42 3.75 +/- 0.10 39.777% * 77.6760% (0.77 5.39 84.23) = 71.433% kept HN LEU 73 - QG1 VAL 42 3.57 +/- 0.69 58.347% * 21.1726% (0.77 1.47 2.51) = 28.561% kept HN LYS+ 106 - QG1 VAL 42 8.06 +/- 0.39 0.546% * 0.2880% (0.77 0.02 0.02) = 0.004% HN ILE 19 - QG1 VAL 42 6.61 +/- 0.66 1.271% * 0.0630% (0.17 0.02 0.02) = 0.002% HN LEU 73 - QB ALA 47 12.67 +/- 0.30 0.028% * 0.2487% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.67 +/- 0.43 0.008% * 0.2487% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.83 +/- 0.16 0.008% * 0.2487% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.02 +/- 0.41 0.016% * 0.0544% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.03 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.16, residual support = 39.0: HN VAL 43 - QG1 VAL 42 2.48 +/- 0.18 99.981% * 99.3978% (0.40 5.16 38.98) = 100.000% kept HN VAL 43 - QB ALA 47 12.91 +/- 0.23 0.005% * 0.3327% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 12.77 +/- 1.03 0.007% * 0.1446% (0.15 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 12.78 +/- 0.83 0.006% * 0.1249% (0.13 0.02 0.02) = 0.000% Distance limit 3.28 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 7.38 +/- 0.58 99.598% * 53.6601% (0.43 0.02 0.02) = 99.652% kept HN LEU 104 - QB ALA 47 18.80 +/- 0.27 0.402% * 46.3399% (0.37 0.02 0.02) = 0.348% Distance limit 3.66 A violated in 20 structures by 3.72 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.98, residual support = 15.6: HN TRP 49 - QB ALA 47 2.54 +/- 0.12 99.856% * 95.3489% (0.29 3.98 15.63) = 99.999% kept HE22 GLN 30 - QG1 VAL 42 8.13 +/- 0.70 0.109% * 0.8641% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 9.93 +/- 0.48 0.031% * 0.9939% (0.61 0.02 0.02) = 0.000% HE22 GLN 30 - QB ALA 47 15.65 +/- 1.11 0.002% * 1.1281% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 15.74 +/- 0.43 0.002% * 0.3673% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.64 +/- 0.62 0.000% * 1.2977% (0.79 0.02 0.02) = 0.000% Distance limit 3.30 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 = 8.77: O HN ALA 47 - QB ALA 47 2.27 +/- 0.07 94.784% * 96.0116% (0.39 2.36 8.78) = 99.916% kept QD PHE 95 - QG1 VAL 42 4.38 +/- 0.77 5.180% * 1.4601% (0.70 0.02 0.02) = 0.083% QD PHE 95 - QB ALA 47 8.89 +/- 0.83 0.031% * 1.9063% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.76 +/- 0.44 0.005% * 0.6220% (0.30 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.673, support = 0.814, residual support = 12.7: T HB3 LEU 73 - QG1 VAL 43 3.38 +/- 0.37 77.617% * 35.4341% (0.69 10.00 0.34 9.75) = 88.599% kept HB VAL 42 - QG1 VAL 43 5.22 +/- 0.55 6.896% * 43.9223% (0.62 1.00 4.68 38.98) = 9.758% kept HB3 ASP- 44 - QG1 VAL 43 6.50 +/- 0.70 2.616% * 18.6273% (0.34 1.00 3.63 15.35) = 1.570% kept HG LEU 98 - QG1 VAL 43 5.69 +/- 1.58 11.642% * 0.1770% (0.58 1.00 0.02 0.02) = 0.066% HG3 LYS+ 106 - QG1 VAL 43 8.86 +/- 0.74 0.321% * 0.2588% (0.85 1.00 0.02 0.02) = 0.003% HB3 PRO 93 - QG1 VAL 43 10.45 +/- 1.12 0.210% * 0.2190% (0.72 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QG1 VAL 43 10.02 +/- 1.17 0.161% * 0.1659% (0.54 1.00 0.02 0.02) = 0.001% HB2 LEU 63 - QG1 VAL 43 9.64 +/- 0.52 0.170% * 0.0761% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG1 VAL 43 10.33 +/- 2.68 0.219% * 0.0541% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 43 11.80 +/- 1.25 0.053% * 0.2190% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG1 VAL 43 12.20 +/- 1.22 0.047% * 0.2091% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 43 14.24 +/- 0.60 0.016% * 0.1879% (0.62 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG1 VAL 43 15.26 +/- 1.06 0.012% * 0.1439% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 16.67 +/- 0.84 0.007% * 0.2373% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 15.73 +/- 2.49 0.014% * 0.0682% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.20 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.263, support = 2.04, residual support = 7.79: T HZ3 TRP 27 - QG1 VAL 43 2.53 +/- 0.69 52.679% * 49.9944% (0.22 10.00 2.55 7.79) = 52.673% kept T HH2 TRP 27 - QG1 VAL 43 2.60 +/- 0.61 47.321% * 50.0056% (0.31 10.00 1.46 7.79) = 47.327% kept Distance limit 2.88 A violated in 0 structures by 0.04 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.16, residual support = 60.1: HN VAL 43 - QG1 VAL 43 2.77 +/- 0.47 100.000% *100.0000% (0.80 5.16 60.14) = 100.000% kept Distance limit 3.15 A violated in 2 structures by 0.07 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.379, support = 3.62, residual support = 15.5: HN ASP- 44 - QG2 VAL 43 2.92 +/- 0.35 80.993% * 79.8642% (0.39 3.71 15.35) = 95.346% kept HN ASN 28 - QD2 LEU 31 3.96 +/- 0.59 17.064% * 18.4594% (0.18 1.83 19.50) = 4.643% kept HN ASN 28 - QG2 VAL 43 6.73 +/- 0.73 0.768% * 0.7029% (0.63 0.02 0.02) = 0.008% HN GLU- 25 - QG2 VAL 43 8.31 +/- 1.01 0.260% * 0.4006% (0.36 0.02 0.02) = 0.002% HN ASP- 44 - QD2 LEU 31 7.11 +/- 0.54 0.625% * 0.1237% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QD2 LEU 31 7.72 +/- 0.48 0.265% * 0.1149% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.64 +/- 0.54 0.010% * 0.2597% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.97 +/- 0.84 0.015% * 0.0745% (0.07 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.2, residual support = 60.1: O HN VAL 43 - HB VAL 43 2.76 +/- 0.17 100.000% *100.0000% (0.87 4.20 60.14) = 100.000% kept Distance limit 3.37 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 3.68 +/- 0.20 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.10 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.4: T QD PHE 45 - HB3 ASP- 44 4.63 +/- 0.14 100.000% *100.0000% (0.80 10.00 0.02 13.43) = 100.000% kept Distance limit 3.72 A violated in 20 structures by 0.91 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.36, residual support = 35.0: O HN ASP- 44 - HB3 ASP- 44 3.34 +/- 0.40 99.964% * 99.1479% (0.98 3.36 35.00) = 100.000% kept HN GLU- 25 - HB3 ASP- 44 14.90 +/- 1.13 0.014% * 0.5818% (0.97 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASP- 44 13.72 +/- 0.80 0.022% * 0.2703% (0.45 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.13 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 4.98: HA LYS+ 74 - HB2 ASP- 44 3.54 +/- 0.59 99.910% * 85.2417% (0.92 1.00 1.00 4.98) = 99.984% kept T HA MET 92 - HB2 ASP- 44 12.16 +/- 0.64 0.090% * 14.7583% (0.80 10.00 0.02 0.02) = 0.016% Distance limit 3.85 A violated in 1 structures by 0.10 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.0: O HN ASP- 44 - HB2 ASP- 44 2.82 +/- 0.36 99.982% * 99.0559% (0.98 3.03 35.00) = 100.000% kept HN GLU- 25 - HB2 ASP- 44 14.62 +/- 0.83 0.007% * 0.6447% (0.97 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASP- 44 13.22 +/- 0.58 0.011% * 0.2995% (0.45 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.03 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.495, support = 3.9, residual support = 24.5: O HN ASP- 44 - HA ASP- 44 2.91 +/- 0.01 19.720% * 80.5037% (0.80 3.77 35.00) = 51.181% kept O HN PHE 45 - HA ASP- 44 2.30 +/- 0.02 80.252% * 18.8691% (0.18 4.04 13.43) = 48.819% kept HN ALA 110 - HA ASP- 44 8.85 +/- 0.34 0.026% * 0.1819% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 14.27 +/- 0.91 0.002% * 0.4454% (0.84 0.02 0.02) = 0.000% Distance limit 2.85 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 = 4.54: HA PHE 95 - HA ASP- 44 2.85 +/- 0.50 100.000% *100.0000% (0.87 2.00 4.54) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.03 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 2.75 +/- 0.41 99.821% * 98.9931% (0.65 10.00 2.96 27.21) = 100.000% kept QB SER 48 - HB2 PHE 45 10.57 +/- 0.58 0.055% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 9.45 +/- 0.59 0.090% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 12.90 +/- 0.45 0.013% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PHE 45 14.81 +/- 1.24 0.006% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 17.96 +/- 0.54 0.002% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.32 +/- 0.63 0.004% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.65 +/- 0.42 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.22 +/- 0.67 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 15.52 +/- 0.78 0.005% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.31 +/- 0.38 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.86 +/- 0.67 0.001% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 9.33: QG2 THR 77 - HB2 PHE 45 3.20 +/- 0.37 93.833% * 94.3233% (0.45 1.83 9.33) = 99.928% kept QG2 ILE 56 - HB2 PHE 45 5.44 +/- 0.65 6.089% * 1.0289% (0.45 0.02 0.02) = 0.071% QG2 THR 23 - HB2 PHE 45 12.03 +/- 0.85 0.043% * 2.1710% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.91 +/- 0.44 0.017% * 1.4846% (0.65 0.02 0.02) = 0.000% QB ALA 88 - HB2 PHE 45 14.03 +/- 0.62 0.016% * 0.3541% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 23.13 +/- 2.15 0.001% * 0.6381% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 0.02, residual support = 0.02: T QG2 ILE 89 - HB2 PHE 45 7.73 +/- 0.81 73.557% * 93.0844% (1.00 10.00 0.02 0.02) = 98.071% kept QG1 VAL 83 - HB2 PHE 45 9.67 +/- 2.18 25.075% * 5.2817% (0.57 1.00 0.02 0.02) = 1.897% kept QD1 LEU 104 - HB2 PHE 45 15.62 +/- 0.24 1.368% * 1.6338% (0.18 1.00 0.02 0.02) = 0.032% Distance limit 3.59 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 9.33: QG2 THR 77 - HB3 PHE 45 2.16 +/- 0.22 99.868% * 96.7442% (0.87 2.25 9.33) = 100.000% kept HB3 LEU 80 - HB3 PHE 45 7.76 +/- 2.36 0.127% * 0.1962% (0.20 0.02 0.02) = 0.000% QB ALA 88 - HB3 PHE 45 13.31 +/- 0.58 0.002% * 0.9826% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 13.73 +/- 0.58 0.002% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 15.74 +/- 0.68 0.001% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 21.31 +/- 0.48 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.40 +/- 1.58 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: T QG2 ILE 89 - HB3 PHE 45 7.10 +/- 0.68 100.000% *100.0000% (0.69 10.00 0.02 0.02) = 100.000% kept Distance limit 3.46 A violated in 20 structures by 3.64 A, eliminated. Peak unassigned. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.2: O QD PHE 45 - HB2 PHE 45 2.65 +/- 0.03 99.996% * 98.4756% (0.65 3.92 77.19) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 15.10 +/- 0.51 0.003% * 0.6967% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.99 +/- 0.66 0.001% * 0.6739% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 21.03 +/- 0.79 0.000% * 0.1537% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 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 = 3.67, residual support = 77.2: O HN PHE 45 - HB2 PHE 45 2.40 +/- 0.07 99.543% * 98.9649% (0.73 3.67 77.19) = 99.999% kept HN ALA 110 - HB2 PHE 45 7.23 +/- 0.28 0.137% * 0.6849% (0.92 0.02 0.02) = 0.001% HN ASP- 44 - HB2 PHE 45 6.26 +/- 0.17 0.317% * 0.1652% (0.22 0.02 13.43) = 0.001% HN GLU- 25 - HB2 PHE 45 13.71 +/- 1.02 0.004% * 0.1850% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 77.2: O QD PHE 45 - HB3 PHE 45 2.28 +/- 0.00 99.999% * 98.7041% (0.65 4.62 77.19) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.68 +/- 0.47 0.001% * 0.5923% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 21.58 +/- 0.66 0.000% * 0.5729% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 21.15 +/- 0.81 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 77.2: O HN PHE 45 - HB3 PHE 45 3.60 +/- 0.05 97.272% * 99.0490% (0.73 4.00 77.19) = 99.993% kept HN ALA 110 - HB3 PHE 45 8.53 +/- 0.41 0.572% * 0.6293% (0.92 0.02 0.02) = 0.004% HN ASP- 44 - HB3 PHE 45 6.83 +/- 0.09 2.094% * 0.1518% (0.22 0.02 13.43) = 0.003% HN GLU- 25 - HB3 PHE 45 12.68 +/- 0.98 0.062% * 0.1700% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 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 = 1.16, residual support = 3.9: HA ASP- 76 - QG2 THR 46 2.25 +/- 0.38 100.000% *100.0000% (0.41 1.16 3.90) = 100.000% kept Distance limit 3.25 A violated in 0 structures by 0.01 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 2.16 +/- 0.25 99.709% * 97.6986% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 6.24 +/- 0.43 0.185% * 0.7550% (1.00 0.02 0.02) = 0.001% HN MET 92 - QG2 THR 46 7.15 +/- 0.66 0.104% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 13.84 +/- 0.62 0.002% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 24.39 +/- 2.74 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 2.95 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 = 3.21, residual support = 12.7: HN ALA 47 - QG2 THR 46 3.46 +/- 0.30 98.950% * 97.9535% (0.25 3.21 12.69) = 99.978% kept QD PHE 95 - QG2 THR 46 7.88 +/- 0.89 1.050% * 2.0465% (0.84 0.02 0.02) = 0.022% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.303, support = 0.843, residual support = 0.657: QB CYS 50 - QG2 THR 46 4.12 +/- 0.73 42.323% * 77.1884% (0.31 0.99 0.79) = 82.316% kept QE LYS+ 74 - QG2 THR 46 3.76 +/- 0.90 57.493% * 12.1928% (0.28 0.17 0.02) = 17.663% kept HB2 PHE 72 - QG2 THR 46 9.75 +/- 0.80 0.148% * 5.0555% (1.00 0.02 0.02) = 0.019% HA ALA 64 - QG2 THR 46 12.45 +/- 0.65 0.033% * 2.0830% (0.41 0.02 0.02) = 0.002% HB3 ASN 69 - QG2 THR 46 19.10 +/- 0.57 0.003% * 3.4804% (0.69 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.77: O HN SER 48 - HA SER 48 2.75 +/- 0.03 99.991% * 99.4917% (0.49 2.61 9.77) = 100.000% kept HN SER 48 - HB2 SER 82 13.95 +/- 1.59 0.009% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 24.70 +/- 0.35 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.58 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 2.35 +/- 0.26 99.993% * 99.6158% (0.95 2.61 9.77) = 100.000% kept HN SER 48 - QB SER 85 12.54 +/- 1.36 0.007% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 21.87 +/- 0.89 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.932, support = 4.01, residual support = 76.2: O HN TRP 49 - HB2 TRP 49 3.21 +/- 0.26 87.662% * 88.2024% (0.95 4.02 77.53) = 98.232% kept HN CYS 50 - HB2 TRP 49 4.48 +/- 0.11 12.338% * 11.2776% (0.15 3.15 1.88) = 1.768% kept HE22 GLN 30 - HB2 TRP 49 23.56 +/- 1.45 0.001% * 0.4282% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 31.85 +/- 0.90 0.000% * 0.0918% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.65, residual support = 77.5: O HD1 TRP 49 - HB2 TRP 49 2.99 +/- 0.16 99.996% * 98.3359% (0.80 3.65 77.53) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 19.01 +/- 1.56 0.002% * 0.6215% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 19.04 +/- 0.78 0.002% * 0.1039% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 26.11 +/- 0.48 0.000% * 0.3019% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 33.71 +/- 1.31 0.000% * 0.6369% (0.95 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 3.98, residual support = 73.7: O HN TRP 49 - HB3 TRP 49 3.49 +/- 0.10 70.491% * 88.2144% (0.79 4.02 77.53) = 94.925% kept HN CYS 50 - HB3 TRP 49 4.04 +/- 0.17 29.509% * 11.2656% (0.13 3.15 1.88) = 5.075% kept HE22 GLN 30 - HB3 TRP 49 23.50 +/- 1.42 0.001% * 0.4282% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 31.04 +/- 1.05 0.000% * 0.0918% (0.17 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.65, residual support = 77.5: O HD1 TRP 49 - HB3 TRP 49 3.90 +/- 0.04 99.984% * 98.3359% (0.67 3.65 77.53) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 19.47 +/- 1.59 0.008% * 0.6215% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.47 +/- 0.71 0.007% * 0.1039% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 25.21 +/- 0.62 0.001% * 0.3019% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 33.51 +/- 1.39 0.000% * 0.6369% (0.79 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.52 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.721, support = 0.0199, residual support = 2.13: HB2 PRO 52 - HB3 TRP 49 8.51 +/- 0.56 99.217% * 45.9163% (0.72 0.02 2.14) = 99.444% kept HB2 ASP- 62 - HB3 TRP 49 20.76 +/- 0.80 0.505% * 45.9163% (0.72 0.02 0.02) = 0.506% HG2 MET 96 - HB3 TRP 49 22.84 +/- 0.50 0.278% * 8.1674% (0.13 0.02 0.02) = 0.050% Distance limit 3.76 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.481, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.75 +/- 0.37 46.624% * 16.1708% (0.47 0.02 0.02) = 46.792% kept QE LYS+ 112 - HB3 TRP 49 14.49 +/- 1.60 24.976% * 16.1708% (0.47 0.02 0.02) = 25.066% kept QG GLU- 79 - HB3 TRP 49 14.59 +/- 1.21 23.246% * 13.9029% (0.41 0.02 0.02) = 20.058% kept HB VAL 107 - HB3 TRP 49 18.82 +/- 0.57 4.480% * 27.0190% (0.79 0.02 0.02) = 7.512% kept QG GLN 32 - HB3 TRP 49 28.96 +/- 1.22 0.348% * 22.8711% (0.67 0.02 0.02) = 0.494% HG2 GLU- 29 - HB3 TRP 49 29.11 +/- 0.67 0.327% * 3.8655% (0.11 0.02 0.02) = 0.078% Distance limit 3.81 A violated in 20 structures by 7.34 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.51, residual support = 12.9: QB ALA 47 - QB CYS 50 3.58 +/- 0.38 99.697% * 99.0524% (0.65 4.51 12.88) = 99.999% kept QB ALA 64 - QB CYS 50 11.16 +/- 0.58 0.128% * 0.4392% (0.65 0.02 0.02) = 0.001% QG1 VAL 42 - QB CYS 50 11.56 +/- 0.53 0.100% * 0.3572% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 12.42 +/- 1.42 0.075% * 0.1512% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.19 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.2: T HB2 CYS 53 - QB CYS 50 2.52 +/- 0.56 98.515% * 99.5977% (1.00 10.00 1.50 8.20) = 99.999% kept HD3 PRO 52 - QB CYS 50 5.91 +/- 0.33 1.124% * 0.0966% (0.73 1.00 0.02 0.02) = 0.001% HD2 PRO 58 - QB CYS 50 7.53 +/- 0.66 0.356% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 16.49 +/- 1.30 0.002% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.19 +/- 0.85 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 17.12 +/- 1.71 0.002% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.02 +/- 0.93 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 1.5, residual support = 6.72: O HN CYS 50 - QB CYS 50 2.85 +/- 0.23 94.330% * 41.1434% (0.80 1.41 7.13) = 92.146% kept HN TRP 49 - QB CYS 50 4.58 +/- 0.19 5.662% * 58.4272% (0.65 2.48 1.88) = 7.854% kept HN VAL 83 - QB CYS 50 15.25 +/- 1.48 0.005% * 0.2480% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.42 +/- 1.25 0.003% * 0.1813% (0.25 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.01 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.68: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.988% * 97.0144% (0.87 10.00 2.81 9.68) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.00 +/- 0.31 0.011% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 17.31 +/- 2.10 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.74 +/- 0.54 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.34 +/- 0.70 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.58 +/- 0.54 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 22.53 +/- 0.44 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.56 +/- 0.44 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.15 +/- 0.38 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.64 +/- 0.62 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.979, support = 1.77, residual support = 16.0: HD3 PRO 93 - HB2 PRO 52 3.93 +/- 1.04 73.507% * 13.6976% (0.98 0.75 1.14) = 63.008% kept HB3 CYS 53 - HB2 PRO 52 6.02 +/- 0.83 6.043% * 78.8922% (0.99 4.27 51.13) = 29.832% kept QB PHE 55 - HB2 PRO 52 5.19 +/- 0.60 19.576% * 5.8316% (0.92 0.34 0.02) = 7.144% kept HD2 ARG+ 54 - HB2 PRO 52 9.17 +/- 0.59 0.579% * 0.3596% (0.97 0.02 0.02) = 0.013% HB2 PHE 59 - HB2 PRO 52 11.17 +/- 0.99 0.165% * 0.2560% (0.69 0.02 0.02) = 0.003% HB2 PHE 59 - HG2 MET 96 13.28 +/- 0.81 0.057% * 0.0752% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 15.07 +/- 0.50 0.027% * 0.1073% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 15.84 +/- 0.82 0.019% * 0.1085% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.39 +/- 0.99 0.015% * 0.1011% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.15 +/- 1.00 0.008% * 0.1056% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 25.00 +/- 0.93 0.001% * 0.3596% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 22.61 +/- 1.09 0.002% * 0.1056% (0.28 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 1 structures by 0.12 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.407, support = 0.845, residual support = 2.38: T HD3 PRO 93 - HB3 PRO 52 3.69 +/- 1.17 79.474% * 70.1787% (0.41 10.00 0.75 1.14) = 97.455% kept HB3 CYS 53 - HB3 PRO 52 5.78 +/- 0.79 5.442% * 26.0451% (0.25 1.00 4.59 51.13) = 2.477% kept QB PHE 55 - HB3 PRO 52 5.11 +/- 0.63 14.375% * 0.2395% (0.53 1.00 0.02 0.02) = 0.060% T HD2 ARG+ 54 - HB3 PRO 52 9.15 +/- 0.58 0.480% * 0.9009% (0.20 10.00 0.02 0.02) = 0.008% HB2 PHE 59 - HB3 PRO 52 10.88 +/- 1.00 0.140% * 0.3645% (0.80 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB3 PRO 52 24.69 +/- 1.06 0.001% * 2.0409% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 13.38 +/- 1.44 0.041% * 0.0215% (0.05 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 19.98 +/- 2.85 0.006% * 0.1033% (0.02 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 14.36 +/- 1.95 0.031% * 0.0130% (0.03 1.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 17.78 +/- 1.91 0.007% * 0.0275% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 20.88 +/- 1.49 0.003% * 0.0418% (0.09 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 28.93 +/- 1.07 0.000% * 0.0234% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 1 structures by 0.24 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.273, support = 0.0196, residual support = 0.0196: QB ALA 110 - HB2 PRO 52 3.27 +/- 0.71 98.158% * 2.7932% (0.28 0.02 0.02) = 98.095% kept HG LEU 73 - HG2 MET 96 8.79 +/- 1.70 0.708% * 2.8481% (0.28 0.02 0.02) = 0.722% HG LEU 40 - HG2 MET 96 9.30 +/- 1.01 0.444% * 2.4650% (0.25 0.02 0.02) = 0.391% HB3 LEU 115 - HB2 PRO 52 10.84 +/- 1.22 0.096% * 8.3913% (0.84 0.02 0.02) = 0.287% HG2 LYS+ 102 - HG2 MET 96 11.39 +/- 0.89 0.099% * 2.9446% (0.29 0.02 0.02) = 0.104% QB ALA 61 - HB2 PRO 52 12.34 +/- 0.64 0.055% * 4.8900% (0.49 0.02 0.02) = 0.097% HG LEU 115 - HB2 PRO 52 11.33 +/- 1.32 0.082% * 2.7932% (0.28 0.02 0.02) = 0.082% HB3 LEU 115 - HG2 MET 96 12.50 +/- 0.63 0.063% * 2.4650% (0.25 0.02 0.02) = 0.056% HB3 LEU 67 - HG2 MET 96 13.98 +/- 0.80 0.032% * 1.9091% (0.19 0.02 0.02) = 0.022% HG LEU 67 - HG2 MET 96 14.82 +/- 0.90 0.023% * 2.1430% (0.21 0.02 0.02) = 0.018% QB ALA 110 - HG2 MET 96 12.68 +/- 0.51 0.054% * 0.8205% (0.08 0.02 0.02) = 0.016% HG LEU 80 - HG2 MET 96 14.08 +/- 4.55 0.048% * 0.9109% (0.09 0.02 0.02) = 0.016% QB ALA 61 - HG2 MET 96 14.44 +/- 0.62 0.027% * 1.4365% (0.14 0.02 0.02) = 0.014% HG LEU 73 - HB2 PRO 52 19.59 +/- 1.26 0.003% * 9.6953% (0.97 0.02 0.02) = 0.012% QG LYS+ 66 - HB2 PRO 52 19.00 +/- 1.06 0.004% * 8.3913% (0.84 0.02 0.02) = 0.011% HG LEU 80 - HB2 PRO 52 17.48 +/- 1.84 0.009% * 3.1007% (0.31 0.02 0.02) = 0.010% QG LYS+ 66 - HG2 MET 96 16.79 +/- 0.75 0.010% * 2.4650% (0.25 0.02 0.02) = 0.009% HG12 ILE 19 - HG2 MET 96 14.68 +/- 1.50 0.030% * 0.6570% (0.07 0.02 0.02) = 0.007% QB ALA 120 - HG2 MET 96 14.67 +/- 0.55 0.023% * 0.8205% (0.08 0.02 0.02) = 0.007% QB ALA 120 - HB2 PRO 52 17.51 +/- 0.81 0.006% * 2.7932% (0.28 0.02 0.02) = 0.006% HG LEU 115 - HG2 MET 96 15.12 +/- 0.71 0.020% * 0.8205% (0.08 0.02 0.02) = 0.006% HG LEU 67 - HB2 PRO 52 22.47 +/- 1.16 0.002% * 7.2951% (0.73 0.02 0.02) = 0.004% HG LEU 40 - HB2 PRO 52 22.73 +/- 0.99 0.001% * 8.3913% (0.84 0.02 0.02) = 0.004% HB3 LEU 67 - HB2 PRO 52 22.54 +/- 1.18 0.001% * 6.4990% (0.65 0.02 0.02) = 0.003% HG2 LYS+ 102 - HB2 PRO 52 28.10 +/- 1.63 0.000% * 10.0239% (1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB2 PRO 52 22.53 +/- 1.14 0.002% * 2.2366% (0.22 0.02 0.02) = 0.001% Distance limit 3.06 A violated in 8 structures by 0.43 A, eliminated. Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.638, support = 0.0197, residual support = 0.851: HB3 PRO 93 - HD2 PRO 52 7.01 +/- 0.50 80.249% * 5.3763% (0.65 1.00 0.02 1.14) = 73.876% kept QB ALA 84 - HD2 PRO 52 10.57 +/- 1.19 9.624% * 5.7087% (0.69 1.00 0.02 0.02) = 9.407% kept T QB ALA 88 - HD2 PRO 52 12.74 +/- 0.95 2.614% * 14.5547% (0.18 10.00 0.02 0.02) = 6.514% kept HB3 ASP- 44 - HD2 PRO 52 11.87 +/- 0.60 3.590% * 8.1462% (0.98 1.00 0.02 0.02) = 5.008% kept HG2 LYS+ 111 - HD2 PRO 52 13.27 +/- 0.76 1.804% * 6.9417% (0.84 1.00 0.02 0.02) = 2.144% kept HB3 LEU 80 - HD2 PRO 52 14.27 +/- 0.73 1.256% * 8.1462% (0.98 1.00 0.02 0.02) = 1.752% kept HB2 LEU 63 - HD2 PRO 52 16.52 +/- 0.58 0.481% * 8.3107% (1.00 1.00 0.02 0.02) = 0.684% T HG3 LYS+ 106 - HD2 PRO 52 19.64 +/- 0.46 0.167% * 12.8231% (0.15 10.00 0.02 0.02) = 0.367% HG LEU 98 - HD2 PRO 52 22.47 +/- 1.64 0.081% * 6.6547% (0.80 1.00 0.02 0.02) = 0.093% QB ALA 124 - HD2 PRO 52 23.20 +/- 0.90 0.061% * 7.4533% (0.90 1.00 0.02 0.02) = 0.078% HB2 LEU 31 - HD2 PRO 52 24.77 +/- 0.92 0.043% * 7.4533% (0.90 1.00 0.02 0.02) = 0.055% HG2 LYS+ 99 - HD2 PRO 52 28.10 +/- 0.46 0.020% * 4.7052% (0.57 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HD2 PRO 52 32.20 +/- 2.19 0.010% * 3.7260% (0.45 1.00 0.02 0.02) = 0.006% Distance limit 3.51 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.76, residual support = 204.9: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.993% * 97.1447% (0.80 10.00 7.76 204.93) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.90 +/- 0.36 0.006% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 19.18 +/- 1.45 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 14.55 +/- 1.47 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 16.07 +/- 1.71 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 19.99 +/- 0.69 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 25.92 +/- 0.52 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 17.82 +/- 0.64 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 22.62 +/- 0.41 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.45 +/- 0.95 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 28.33 +/- 0.84 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.56 +/- 0.78 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.32 +/- 0.82 0.000% * 0.0544% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.76, residual support = 204.9: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.461% * 98.5557% (0.87 10.00 7.76 204.93) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.38 +/- 0.49 0.537% * 0.0426% (0.38 1.00 0.02 51.13) = 0.000% HA ILE 89 - HD2 PRO 52 11.19 +/- 0.89 0.002% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 18.50 +/- 1.14 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.95 +/- 0.62 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.25 +/- 0.89 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.74 +/- 1.75 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.82 +/- 0.95 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 29.67 +/- 1.09 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 16.0: O HA1 GLY 51 - HD3 PRO 52 2.30 +/- 0.14 99.953% * 86.5242% (0.76 1.00 3.95 15.96) = 100.000% kept HB THR 77 - HD3 PRO 52 9.05 +/- 0.90 0.032% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.80 +/- 0.19 0.010% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 13.82 +/- 0.52 0.002% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 15.12 +/- 0.93 0.002% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 16.43 +/- 2.01 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.44 +/- 0.61 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 30.25 +/- 0.51 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 19.26 +/- 1.32 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 37.65 +/- 3.15 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 34.51 +/- 2.77 0.000% * 0.1135% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.42, residual support = 16.0: O HA1 GLY 51 - HD2 PRO 52 3.11 +/- 0.17 99.570% * 76.5857% (0.34 1.00 5.42 15.96) = 99.995% kept HB THR 77 - HD2 PRO 52 8.09 +/- 0.80 0.375% * 0.7991% (0.97 1.00 0.02 0.02) = 0.004% T HA SER 85 - HD2 PRO 52 16.43 +/- 1.81 0.007% * 7.9910% (0.97 10.00 0.02 0.02) = 0.001% HA ASP- 44 - HD2 PRO 52 12.24 +/- 0.49 0.029% * 0.8207% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 14.01 +/- 0.92 0.015% * 0.4356% (0.53 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.20 +/- 0.52 0.001% * 7.4260% (0.90 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 19.14 +/- 1.11 0.002% * 0.4356% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.67 +/- 0.48 0.000% * 3.7123% (0.45 10.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 27.74 +/- 1.77 0.000% * 0.3712% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.88 +/- 0.46 0.000% * 0.1278% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 35.99 +/- 3.15 0.000% * 0.8262% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 32.85 +/- 2.79 0.000% * 0.4688% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 204.9: O HG2 PRO 52 - HD3 PRO 52 2.48 +/- 0.28 99.684% * 98.9770% (0.90 6.60 204.93) = 100.000% kept HG2 MET 92 - HD3 PRO 52 7.38 +/- 1.28 0.305% * 0.1256% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HD3 PRO 52 13.73 +/- 1.11 0.005% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 14.69 +/- 0.59 0.003% * 0.1760% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.75 +/- 0.27 0.003% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 26.37 +/- 1.16 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.00 +/- 0.89 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.24 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 = 204.9: O HG3 PRO 52 - HD3 PRO 52 2.73 +/- 0.28 99.519% * 98.1960% (0.97 1.00 6.60 204.93) = 99.997% kept T HB2 PRO 93 - HD3 PRO 52 6.98 +/- 0.50 0.469% * 0.6105% (0.20 10.00 0.02 1.14) = 0.003% HG2 PRO 58 - HD3 PRO 52 12.79 +/- 0.31 0.010% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 19.59 +/- 1.29 0.001% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.29 +/- 2.62 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 28.80 +/- 0.64 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.44 +/- 0.82 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 38.11 +/- 2.64 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 6.72, residual support = 204.9: O HB3 PRO 52 - HD3 PRO 52 3.89 +/- 0.29 93.572% * 95.8572% (0.57 6.72 204.93) = 99.973% kept HG2 ARG+ 54 - HD3 PRO 52 7.07 +/- 0.43 2.864% * 0.4765% (0.95 0.02 0.02) = 0.015% HB3 GLN 90 - HD3 PRO 52 7.97 +/- 1.20 2.373% * 0.3850% (0.76 0.02 0.02) = 0.010% HB ILE 56 - HD3 PRO 52 8.54 +/- 0.74 1.061% * 0.1256% (0.25 0.02 0.02) = 0.001% QB LYS+ 81 - HD3 PRO 52 14.30 +/- 2.18 0.097% * 0.3460% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 16.28 +/- 0.53 0.019% * 0.3259% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.77 +/- 0.57 0.003% * 0.4650% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.93 +/- 0.69 0.001% * 0.4861% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.00 +/- 1.18 0.002% * 0.2852% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.28 +/- 0.79 0.001% * 0.4208% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.53 +/- 0.67 0.002% * 0.1555% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.88 +/- 0.49 0.001% * 0.4938% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.43 +/- 0.78 0.002% * 0.0997% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 32.64 +/- 2.23 0.000% * 0.0777% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.15 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.09, residual support = 51.1: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.01 99.969% * 99.3007% (0.61 6.09 51.13) = 100.000% kept HN LEU 80 - HD3 PRO 52 14.31 +/- 0.63 0.029% * 0.2018% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 23.24 +/- 0.71 0.002% * 0.3479% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.20 +/- 0.78 0.000% * 0.1495% (0.28 0.02 0.02) = 0.000% Distance limit 4.04 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 = 16.0: HN GLY 51 - HD3 PRO 52 2.77 +/- 0.42 99.996% * 99.5263% (0.92 3.95 15.96) = 100.000% kept HN VAL 107 - HD3 PRO 52 16.11 +/- 0.56 0.004% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.619, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.21 +/- 0.19 90.840% * 16.5352% (0.61 0.02 0.02) = 89.240% kept HN PHE 55 - HD2 PRO 52 6.21 +/- 0.19 9.086% * 19.7962% (0.73 0.02 0.02) = 10.686% kept HN ASP- 62 - HD2 PRO 52 15.52 +/- 0.24 0.038% * 25.1660% (0.92 0.02 0.02) = 0.056% HN ALA 88 - HD2 PRO 52 16.04 +/- 1.08 0.034% * 6.7978% (0.25 0.02 0.02) = 0.014% HN LEU 31 - HD2 PRO 52 24.04 +/- 0.77 0.003% * 26.3097% (0.97 0.02 0.02) = 0.004% HN LYS+ 38 - HD2 PRO 52 30.34 +/- 0.93 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 10 structures by 0.59 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 51.1: HN CYS 53 - HD2 PRO 52 2.27 +/- 0.02 99.997% * 99.4078% (0.61 7.20 51.13) = 100.000% kept HN LEU 80 - HD2 PRO 52 13.23 +/- 0.58 0.003% * 0.1709% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 21.74 +/- 0.70 0.000% * 0.2946% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.55 +/- 0.76 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: QB CYS 50 - HB3 CYS 53 3.36 +/- 0.49 96.576% * 96.8477% (0.92 1.50 8.20) = 99.953% kept QE LYS+ 74 - HB3 CYS 53 6.98 +/- 1.31 3.212% * 1.3233% (0.95 0.02 0.02) = 0.045% HB3 ASP- 78 - HB3 CYS 53 10.20 +/- 0.76 0.187% * 0.7920% (0.57 0.02 0.02) = 0.002% HB2 PHE 72 - HB3 CYS 53 14.22 +/- 1.05 0.025% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 24.59 +/- 0.81 0.001% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: T QB CYS 50 - HB2 CYS 53 2.52 +/- 0.56 99.308% * 99.6254% (0.92 10.00 1.50 8.20) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 7.06 +/- 1.20 0.639% * 0.1291% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYS 53 10.54 +/- 0.84 0.044% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 14.31 +/- 1.20 0.008% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 24.67 +/- 0.72 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.10 +/- 0.46 99.526% * 41.1882% (0.95 10.00 0.02 0.02) = 99.956% kept QB ALA 91 - HA CYS 53 7.09 +/- 1.12 0.443% * 3.9049% (0.90 1.00 0.02 0.02) = 0.042% HG2 LYS+ 74 - HA CYS 53 9.54 +/- 0.46 0.028% * 1.4852% (0.34 1.00 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 18.21 +/- 0.60 0.000% * 24.6510% (0.57 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 20.58 +/- 0.49 0.000% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 16.67 +/- 0.66 0.001% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.17 +/- 0.56 0.001% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.17 +/- 0.85 0.000% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 23.73 +/- 0.76 0.000% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 27.83 +/- 2.72 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 4.88, residual support = 43.7: O HN CYS 53 - HA CYS 53 2.78 +/- 0.05 99.993% * 99.1282% (0.61 4.88 43.73) = 100.000% kept HN LEU 80 - HA CYS 53 14.30 +/- 0.78 0.006% * 0.2516% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 20.74 +/- 0.72 0.001% * 0.4337% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.29 +/- 0.60 0.000% * 0.1864% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 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 = 5.01, residual support = 43.7: O HN CYS 53 - HB2 CYS 53 2.71 +/- 0.37 99.990% * 99.1515% (0.61 5.01 43.73) = 100.000% kept HN LEU 80 - HB2 CYS 53 13.14 +/- 0.90 0.009% * 0.2449% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 19.73 +/- 0.85 0.001% * 0.4222% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 23.36 +/- 0.83 0.000% * 0.1814% (0.28 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.86, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.22, residual support = 29.5: HN ARG+ 54 - HB2 CYS 53 3.28 +/- 0.24 93.955% * 98.9319% (0.97 5.22 29.53) = 99.992% kept HN PHE 55 - HB2 CYS 53 5.23 +/- 0.24 5.990% * 0.1213% (0.31 0.02 0.02) = 0.008% HN ASP- 62 - HB2 CYS 53 11.70 +/- 0.63 0.053% * 0.3718% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.29 +/- 0.77 0.001% * 0.3525% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 27.06 +/- 1.15 0.000% * 0.2225% (0.57 0.02 0.02) = 0.000% Distance limit 3.81 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 = 5.07, residual support = 29.5: HN ARG+ 54 - HB3 CYS 53 3.88 +/- 0.24 99.858% * 99.1257% (0.87 5.07 29.53) = 100.000% kept HN ASP- 62 - HB3 CYS 53 11.98 +/- 0.70 0.136% * 0.2372% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 20.82 +/- 0.73 0.005% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 26.67 +/- 1.03 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.04 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.69, residual support = 160.9: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.87 +/- 0.18 93.586% * 99.8484% (0.87 10.00 4.69 160.87) = 99.998% kept QB ALA 57 - HD2 ARG+ 54 5.10 +/- 0.97 6.412% * 0.0228% (0.20 1.00 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD2 ARG+ 54 17.57 +/- 0.75 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 22.86 +/- 1.42 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 26.56 +/- 2.00 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.58, residual support = 160.9: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.917% * 99.6886% (0.87 10.00 3.58 160.87) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.51 +/- 0.80 0.068% * 0.0559% (0.49 1.00 0.02 2.54) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.11 +/- 0.66 0.012% * 0.0920% (0.80 1.00 0.02 29.53) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 11.60 +/- 0.95 0.001% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.02 +/- 1.05 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 23.11 +/- 1.61 0.000% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.58, residual support = 160.9: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.58 160.87) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 22.83 +/- 1.53 0.000% * 0.0869% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 160.9: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.67 +/- 0.29 91.537% * 99.8484% (0.87 10.00 3.74 160.87) = 99.998% kept QB ALA 57 - HD3 ARG+ 54 5.27 +/- 1.20 8.461% * 0.0228% (0.20 1.00 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD3 ARG+ 54 18.13 +/- 0.97 0.001% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 23.41 +/- 1.35 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 26.41 +/- 2.10 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 3.99, residual support = 160.9: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.60 +/- 0.31 99.816% * 97.6350% (0.49 10.00 3.99 160.87) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.61 +/- 0.83 0.060% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 9.01 +/- 1.70 0.115% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 15.89 +/- 1.44 0.003% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 15.78 +/- 1.08 0.003% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 19.53 +/- 3.11 0.001% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.26 +/- 0.68 0.001% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 25.39 +/- 1.63 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 22.89 +/- 1.03 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 25.12 +/- 1.58 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 26.49 +/- 1.61 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 27.90 +/- 1.07 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 32.57 +/- 2.89 0.000% * 0.1852% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 4.1, residual support = 160.9: O HB2 ARG+ 54 - HD3 ARG+ 54 3.19 +/- 0.36 99.881% * 95.6285% (0.73 4.10 160.87) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.64 +/- 0.78 0.099% * 0.2644% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 17.42 +/- 1.11 0.005% * 0.6207% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 18.78 +/- 0.81 0.003% * 0.5150% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.60 +/- 0.84 0.006% * 0.2194% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 19.45 +/- 1.90 0.003% * 0.1788% (0.28 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 25.66 +/- 2.02 0.001% * 0.6207% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 25.41 +/- 1.70 0.001% * 0.6207% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 23.99 +/- 2.21 0.001% * 0.4161% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 23.56 +/- 1.45 0.001% * 0.1788% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.22 +/- 1.75 0.000% * 0.6375% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 28.14 +/- 1.63 0.000% * 0.0992% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 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 = 5.08, residual support = 160.9: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.962% * 97.1361% (0.92 10.00 5.08 160.87) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.62 +/- 0.97 0.012% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 7.95 +/- 1.16 0.025% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 14.43 +/- 1.48 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 18.39 +/- 2.79 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 25.54 +/- 1.38 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 25.99 +/- 1.01 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.34 +/- 0.65 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 14.33 +/- 0.80 0.000% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 21.20 +/- 1.54 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.22 +/- 0.93 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 26.95 +/- 0.78 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 24.40 +/- 1.00 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 32.13 +/- 2.32 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.19, residual support = 160.9: O HB2 ARG+ 54 - HG3 ARG+ 54 2.73 +/- 0.18 99.988% * 91.8198% (0.31 5.19 160.87) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 15.76 +/- 0.97 0.003% * 0.8769% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 17.23 +/- 1.03 0.002% * 0.6959% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 19.47 +/- 1.02 0.001% * 0.7882% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 15.93 +/- 0.97 0.003% * 0.2271% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.57 +/- 0.80 0.002% * 0.4306% (0.38 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 24.16 +/- 1.53 0.000% * 1.1247% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.52 +/- 0.92 0.000% * 0.7882% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 25.04 +/- 1.47 0.000% * 1.0290% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 24.78 +/- 1.06 0.000% * 0.6959% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 20.41 +/- 0.98 0.001% * 0.1770% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 27.11 +/- 1.24 0.000% * 0.5585% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 32.62 +/- 1.14 0.000% * 0.7882% (0.69 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 160.9: O HA ARG+ 54 - HG3 ARG+ 54 3.19 +/- 0.61 99.976% * 98.2231% (1.00 4.76 160.87) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.51 +/- 1.15 0.014% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 19.16 +/- 2.19 0.005% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.53 +/- 0.96 0.004% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 26.75 +/- 1.57 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 26.64 +/- 1.08 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 28.41 +/- 0.99 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 30.28 +/- 1.59 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 34.75 +/- 0.95 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.04 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 160.9: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.67 +/- 0.29 100.000% * 99.9462% (0.76 10.00 3.74 160.87) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 21.53 +/- 1.24 0.000% * 0.0538% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.863, support = 4.66, residual support = 160.0: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.87 +/- 0.18 94.416% * 90.3871% (0.87 10.00 4.69 160.87) = 99.460% kept QB PHE 55 - HG3 ARG+ 54 5.88 +/- 0.94 4.932% * 9.3813% (0.49 1.00 3.70 2.54) = 0.539% HB3 CYS 53 - HG3 ARG+ 54 6.85 +/- 0.52 0.570% * 0.0834% (0.80 1.00 0.02 29.53) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 10.14 +/- 0.81 0.056% * 0.0632% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 11.56 +/- 0.87 0.026% * 0.0260% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.23 +/- 1.24 0.000% * 0.0590% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 6.47, residual support = 160.9: HN ARG+ 54 - HG3 ARG+ 54 3.56 +/- 0.53 99.927% * 99.3136% (0.87 6.47 160.87) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.15 +/- 1.16 0.072% * 0.1862% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 26.56 +/- 0.92 0.001% * 0.1587% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 31.62 +/- 1.11 0.000% * 0.3415% (0.97 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.08, residual support = 160.9: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.405% * 98.1061% (0.87 10.00 5.08 160.87) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.39 +/- 0.56 0.592% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 12.10 +/- 1.95 0.002% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 13.95 +/- 2.16 0.001% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 17.31 +/- 0.87 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 23.09 +/- 1.35 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 25.16 +/- 1.58 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 25.54 +/- 1.38 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.44 +/- 0.32 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 27.90 +/- 1.01 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.47 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 = 0.143, support = 2.97, residual support = 35.4: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 92.824% * 18.0466% (0.12 1.00 2.41 35.41) = 77.409% kept O HB3 PRO 68 - HG3 PRO 68 2.79 +/- 0.28 7.151% * 68.3627% (0.22 1.00 4.90 35.41) = 22.591% kept QB GLU- 15 - HG3 PRO 68 7.65 +/- 1.23 0.022% * 0.3336% (0.27 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 11.82 +/- 1.27 0.001% * 0.3336% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 15.74 +/- 0.79 0.000% * 1.2502% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.79 +/- 0.79 0.000% * 0.7600% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 18.53 +/- 1.07 0.000% * 1.2502% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.77 +/- 0.53 0.000% * 0.1759% (0.14 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 23.83 +/- 1.19 0.000% * 2.4797% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 19.43 +/- 1.09 0.000% * 0.6592% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 16.90 +/- 0.95 0.000% * 0.2480% (0.20 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.70 +/- 0.73 0.000% * 1.2502% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 23.39 +/- 1.48 0.000% * 1.0466% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.50 +/- 0.95 0.000% * 0.1499% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 15.69 +/- 1.14 0.000% * 0.0662% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 17.00 +/- 1.27 0.000% * 0.0834% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 26.24 +/- 1.60 0.000% * 1.1567% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 16.30 +/- 0.64 0.000% * 0.0662% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 24.08 +/- 1.62 0.000% * 0.5618% (0.45 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 20.37 +/- 1.18 0.000% * 0.2028% (0.16 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 24.11 +/- 1.10 0.000% * 0.5618% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 25.06 +/- 1.04 0.000% * 0.3336% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.54 +/- 0.83 0.000% * 0.3087% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 31.85 +/- 1.14 0.000% * 0.3124% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.827, support = 4.72, residual support = 153.8: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.83 +/- 0.17 44.200% * 87.2529% (0.87 10.00 4.77 160.87) = 94.600% kept O HD3 PRO 68 - HG3 PRO 68 2.76 +/- 0.26 50.955% * 3.6010% (0.15 1.00 4.74 35.41) = 4.501% kept QB PHE 55 - HG2 ARG+ 54 5.93 +/- 1.11 4.243% * 8.6321% (0.49 1.00 3.53 2.54) = 0.898% HB3 CYS 53 - HG2 ARG+ 54 6.13 +/- 0.62 0.562% * 0.0805% (0.80 1.00 0.02 29.53) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.91 +/- 0.75 0.027% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.03 +/- 0.67 0.012% * 0.0251% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.20 +/- 1.43 0.000% * 0.2328% (0.23 10.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.52 +/- 0.81 0.000% * 0.0569% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.78 +/- 0.72 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.38 +/- 0.42 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.47 +/- 0.83 0.000% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.69 +/- 0.65 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.99, residual support = 160.9: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.60 +/- 0.31 100.000% * 99.7339% (0.31 10.00 3.99 160.87) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 25.39 +/- 1.63 0.000% * 0.2661% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.85, residual support = 160.9: O T HA ARG+ 54 - HG2 ARG+ 54 2.51 +/- 0.47 99.882% * 97.8074% (1.00 10.00 4.85 160.87) = 100.000% kept T HA LEU 115 - HG2 ARG+ 54 15.19 +/- 0.90 0.007% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 PRO 68 14.18 +/- 2.72 0.098% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 18.71 +/- 2.32 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.80 +/- 1.06 0.001% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 22.88 +/- 0.74 0.000% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.86 +/- 0.86 0.006% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 18.41 +/- 0.84 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 26.36 +/- 1.53 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.75 +/- 1.19 0.001% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 25.77 +/- 1.11 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.81 +/- 0.77 0.000% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 19.25 +/- 1.22 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 32.72 +/- 0.79 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 27.52 +/- 1.13 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 22.41 +/- 1.21 0.000% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 29.54 +/- 1.46 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 33.86 +/- 1.09 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 6.43, residual support = 160.9: HN ARG+ 54 - HG2 ARG+ 54 3.22 +/- 0.34 99.916% * 99.0454% (0.87 6.43 160.87) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 12.52 +/- 0.72 0.039% * 0.1868% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.85 +/- 0.31 0.029% * 0.0498% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.12 +/- 1.26 0.012% * 0.0914% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.23 +/- 0.77 0.003% * 0.0425% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 25.65 +/- 0.96 0.000% * 0.1592% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 30.75 +/- 1.34 0.000% * 0.3427% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.60 +/- 0.47 0.001% * 0.0822% (0.23 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.05 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 0.0199, residual support = 0.0199: QB ALA 57 - HB3 ARG+ 54 4.84 +/- 0.40 99.479% * 19.4000% (0.97 0.02 0.02) = 99.643% kept HD2 LYS+ 74 - HB3 ARG+ 54 13.39 +/- 0.77 0.249% * 14.5972% (0.73 0.02 0.02) = 0.188% HD3 LYS+ 111 - HB3 ARG+ 54 15.50 +/- 1.18 0.127% * 19.7041% (0.98 0.02 0.02) = 0.129% QD LYS+ 65 - HB3 ARG+ 54 15.29 +/- 1.15 0.110% * 3.5205% (0.18 0.02 0.02) = 0.020% HB3 LEU 123 - HB3 ARG+ 54 22.61 +/- 1.19 0.011% * 19.4000% (0.97 0.02 0.02) = 0.011% QD LYS+ 33 - HB3 ARG+ 54 25.93 +/- 1.40 0.005% * 19.4000% (0.97 0.02 0.02) = 0.005% HB2 LYS+ 121 - HB3 ARG+ 54 20.49 +/- 0.44 0.019% * 3.9782% (0.20 0.02 0.02) = 0.004% Distance limit 2.99 A violated in 20 structures by 1.86 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.43, residual support = 160.9: O HN ARG+ 54 - HB3 ARG+ 54 2.46 +/- 0.53 99.985% * 98.9999% (0.87 4.43 160.87) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 12.73 +/- 0.59 0.015% * 0.2713% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 26.23 +/- 0.82 0.000% * 0.2312% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 31.18 +/- 0.99 0.000% * 0.4976% (0.97 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.45, residual support = 160.9: O HN ARG+ 54 - HB2 ARG+ 54 3.08 +/- 0.56 99.896% * 99.0712% (0.87 6.45 160.87) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.38 +/- 0.46 0.036% * 0.1862% (0.53 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 14.18 +/- 1.86 0.024% * 0.0502% (0.14 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.23 +/- 2.27 0.026% * 0.0233% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 19.77 +/- 3.19 0.004% * 0.0330% (0.09 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 18.16 +/- 1.84 0.004% * 0.0274% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 21.83 +/- 4.25 0.007% * 0.0153% (0.04 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 26.52 +/- 0.87 0.000% * 0.1587% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 31.25 +/- 1.00 0.000% * 0.3416% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.92 +/- 2.41 0.000% * 0.0452% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 26.34 +/- 1.70 0.000% * 0.0180% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 34.62 +/- 2.26 0.000% * 0.0297% (0.08 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.14 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 20.4: QE PHE 59 - HA LEU 115 2.75 +/- 0.66 98.155% * 83.3682% (0.25 1.50 20.42) = 99.969% kept HN PHE 59 - HA ARG+ 54 7.65 +/- 0.42 0.522% * 1.8547% (0.41 0.02 0.02) = 0.012% QD PHE 60 - HA ARG+ 54 8.76 +/- 0.99 0.275% * 2.5542% (0.57 0.02 0.02) = 0.009% QD PHE 60 - HA LEU 115 7.23 +/- 0.76 0.592% * 0.7859% (0.17 0.02 0.02) = 0.006% HN PHE 59 - HA LEU 115 7.35 +/- 0.74 0.385% * 0.5707% (0.13 0.02 20.42) = 0.003% QE PHE 59 - HA ARG+ 54 11.68 +/- 0.47 0.045% * 3.6125% (0.80 0.02 0.02) = 0.002% HN LYS+ 66 - HA ARG+ 54 15.81 +/- 0.55 0.006% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 115 12.97 +/- 0.60 0.018% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 19.55 +/- 1.89 0.002% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 23.69 +/- 1.22 0.000% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 1 structures by 0.05 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 6.23, residual support = 156.1: O HN ARG+ 54 - HA ARG+ 54 2.69 +/- 0.02 84.252% * 84.9311% (0.97 6.32 160.87) = 97.010% kept O HN PHE 55 - HA ARG+ 54 3.57 +/- 0.05 15.661% * 14.0828% (0.31 3.28 2.54) = 2.990% kept HN ASP- 62 - HA ARG+ 54 10.48 +/- 0.53 0.026% * 0.2633% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 9.93 +/- 0.62 0.036% * 0.0810% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.13 +/- 0.57 0.006% * 0.0827% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.09 +/- 0.54 0.018% * 0.0264% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 24.11 +/- 0.88 0.000% * 0.2497% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.21 +/- 0.61 0.000% * 0.0768% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 22.90 +/- 0.65 0.000% * 0.0485% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 28.87 +/- 1.16 0.000% * 0.1576% (0.57 0.02 0.02) = 0.000% Distance limit 3.08 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 = 4.26, residual support = 15.4: HN ILE 56 - QB PHE 55 2.94 +/- 0.33 98.961% * 97.4298% (0.57 4.26 15.41) = 99.998% kept HN LYS+ 111 - QB PHE 55 6.62 +/- 0.74 0.835% * 0.1798% (0.22 0.02 0.02) = 0.002% QE PHE 60 - QB PHE 55 9.09 +/- 1.09 0.160% * 0.2014% (0.25 0.02 0.02) = 0.000% HN LEU 63 - QB PHE 55 11.27 +/- 0.23 0.040% * 0.5549% (0.69 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.85 +/- 1.93 0.001% * 0.6747% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 22.15 +/- 1.41 0.001% * 0.7796% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 18.51 +/- 1.18 0.002% * 0.1798% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.02 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.95, residual support = 19.1: O HN PHE 55 - QB PHE 55 2.08 +/- 0.14 98.958% * 97.3302% (0.73 2.95 19.10) = 99.994% kept HN ARG+ 54 - QB PHE 55 4.47 +/- 0.22 1.034% * 0.5504% (0.61 0.02 2.54) = 0.006% HN ASP- 62 - QB PHE 55 10.18 +/- 0.22 0.008% * 0.8377% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 22.91 +/- 0.70 0.000% * 0.8758% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 19.68 +/- 1.28 0.000% * 0.2263% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 26.48 +/- 0.66 0.000% * 0.1796% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.0198, residual support = 0.0198: QD PHE 60 - QB PHE 55 8.17 +/- 0.77 95.680% * 36.5548% (0.90 0.02 0.02) = 97.758% kept HN LYS+ 66 - QB PHE 55 14.95 +/- 0.29 2.829% * 16.7569% (0.41 0.02 0.02) = 1.325% kept HN LYS+ 81 - QB PHE 55 19.29 +/- 1.47 0.688% * 40.3993% (0.99 0.02 0.02) = 0.776% HE3 TRP 27 - QB PHE 55 18.36 +/- 0.80 0.804% * 6.2891% (0.15 0.02 0.02) = 0.141% Distance limit 3.15 A violated in 20 structures by 4.98 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.99, residual support = 116.2: O HN ILE 56 - HB ILE 56 2.43 +/- 0.16 99.476% * 96.3214% (0.25 5.99 116.23) = 99.996% kept QE PHE 60 - HB ILE 56 6.57 +/- 1.37 0.507% * 0.7299% (0.57 0.02 4.01) = 0.004% HN LEU 63 - HB ILE 56 10.47 +/- 0.37 0.017% * 0.4398% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 20.68 +/- 2.08 0.000% * 1.2893% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 20.76 +/- 1.24 0.000% * 1.2196% (0.95 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.596, support = 1.87, residual support = 9.12: QD PHE 55 - HB ILE 56 4.72 +/- 0.61 41.752% * 61.5345% (0.41 2.73 15.41) = 56.316% kept QE PHE 95 - HB ILE 56 4.46 +/- 0.74 58.080% * 34.3106% (0.84 0.75 1.02) = 43.681% kept HD1 TRP 49 - HB ILE 56 13.36 +/- 1.30 0.101% * 0.8371% (0.76 0.02 0.02) = 0.002% HN LEU 67 - HB ILE 56 16.13 +/- 0.69 0.025% * 1.0857% (0.99 0.02 0.02) = 0.001% HN THR 23 - HB ILE 56 18.95 +/- 0.65 0.010% * 0.9502% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 16.55 +/- 0.91 0.023% * 0.3736% (0.34 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 19.77 +/- 1.38 0.008% * 0.6644% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 26.52 +/- 1.31 0.001% * 0.2439% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.09 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.88, residual support = 116.2: O T QD1 ILE 56 - HB ILE 56 2.45 +/- 0.08 99.990% * 99.4902% (0.87 10.00 3.88 116.23) = 100.000% kept T QD2 LEU 123 - HB ILE 56 14.13 +/- 0.97 0.003% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 13.65 +/- 1.36 0.005% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 15.91 +/- 0.58 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 20.10 +/- 0.97 0.000% * 0.0514% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 3.4, residual support = 116.2: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.992% * 98.2187% (0.87 10.00 3.40 116.23) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 10.98 +/- 1.07 0.004% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 12.17 +/- 0.44 0.002% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 11.44 +/- 0.90 0.003% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 16.22 +/- 0.81 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 56.43 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.92, residual support = 116.2: T QG2 ILE 56 - QD1 ILE 56 3.25 +/- 0.02 99.400% * 98.5057% (0.72 10.00 3.92 116.23) = 100.000% kept T QB ALA 34 - QD1 ILE 56 14.23 +/- 0.46 0.014% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 8.23 +/- 0.40 0.396% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 56 9.50 +/- 0.45 0.167% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 16.31 +/- 0.72 0.007% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.32 +/- 0.71 0.014% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 21.43 +/- 1.93 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.19 A, kept. Peak 2687 (1.43, 0.79, 56.43 ppm): 14 chemical-shift based assignments, quality = 0.733, support = 2.1, residual support = 5.11: QB ALA 110 - QD1 ILE 56 3.48 +/- 0.43 12.750% * 89.3711% (0.85 1.00 2.50 6.24) = 81.853% kept HB3 LEU 115 - QD1 ILE 56 2.21 +/- 0.66 87.027% * 2.9008% (0.21 1.00 0.33 0.02) = 18.134% kept QB ALA 61 - QD1 ILE 56 6.72 +/- 0.35 0.166% * 0.7970% (0.94 1.00 0.02 0.02) = 0.009% T HD3 LYS+ 121 - QD1 ILE 56 10.18 +/- 0.86 0.013% * 2.2210% (0.26 10.00 0.02 0.02) = 0.002% QG LYS+ 66 - QD1 ILE 56 10.11 +/- 0.71 0.021% * 0.6929% (0.82 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QD1 ILE 56 12.58 +/- 0.73 0.004% * 0.7830% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 13.27 +/- 0.73 0.003% * 0.5487% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 12.33 +/- 0.55 0.005% * 0.1992% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.20 +/- 2.06 0.001% * 0.7374% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 15.41 +/- 0.98 0.001% * 0.6672% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 12.35 +/- 1.20 0.005% * 0.1233% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 13.16 +/- 0.74 0.003% * 0.1778% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.09 +/- 1.53 0.001% * 0.3284% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 18.51 +/- 1.26 0.000% * 0.4522% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 2688 (1.71, 0.79, 56.43 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.4, residual support = 116.2: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.942% * 98.9931% (0.85 10.00 3.40 116.23) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 7.17 +/- 0.42 0.038% * 0.0341% (0.29 1.00 0.02 2.28) = 0.000% T HB2 LEU 73 - QD1 ILE 56 13.12 +/- 0.66 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 9.61 +/- 0.90 0.007% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 ILE 56 9.22 +/- 0.82 0.010% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 14.24 +/- 0.80 0.001% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 15.02 +/- 0.98 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 14.74 +/- 0.79 0.000% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.88, residual support = 116.2: O T HB ILE 56 - QD1 ILE 56 2.45 +/- 0.08 99.633% * 98.1990% (0.72 10.00 3.88 116.23) = 100.000% kept HB3 PRO 58 - QD1 ILE 56 6.65 +/- 0.24 0.266% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.34 +/- 0.65 0.071% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD1 ILE 56 10.03 +/- 0.74 0.024% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 16.85 +/- 0.40 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.21 +/- 0.61 0.003% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.78 +/- 1.28 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 20.45 +/- 1.67 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.13 +/- 0.57 0.001% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 27.67 +/- 1.59 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.82, residual support = 6.72: T HA LYS+ 112 - QD1 ILE 56 3.08 +/- 0.31 99.709% * 99.8485% (0.79 10.00 1.82 6.72) = 100.000% kept HB THR 46 - QD1 ILE 56 8.84 +/- 0.67 0.240% * 0.0405% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 11.65 +/- 0.64 0.048% * 0.0744% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.15 +/- 0.58 0.003% * 0.0365% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 1 structures by 0.09 A, kept. Peak 2691 (4.46, 0.79, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.929, support = 2.99, residual support = 6.67: HA ALA 110 - QD1 ILE 56 2.80 +/- 0.40 93.842% * 49.1898% (0.94 2.96 6.24) = 95.274% kept HA PHE 55 - QD1 ILE 56 4.95 +/- 0.38 4.557% * 50.2083% (0.76 3.74 15.41) = 4.722% kept HA VAL 107 - QD1 ILE 56 5.88 +/- 0.63 1.535% * 0.1260% (0.36 0.02 0.02) = 0.004% HA VAL 42 - QD1 ILE 56 10.75 +/- 0.57 0.037% * 0.0747% (0.21 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.53 +/- 0.36 0.024% * 0.0837% (0.24 0.02 0.02) = 0.000% HA GLN 90 - QD1 ILE 56 14.86 +/- 0.68 0.005% * 0.3175% (0.89 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 1 structures by 0.07 A, kept. Peak 2692 (6.90, 0.79, 56.43 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 10.39 +/- 0.32 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.27 A violated in 20 structures by 7.12 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 1.77, residual support = 22.0: HN PHE 59 - QD1 ILE 56 3.57 +/- 0.29 99.804% * 93.8623% (0.29 1.77 22.04) = 99.994% kept HN HIS 122 - QD1 ILE 56 10.27 +/- 0.46 0.191% * 2.9734% (0.82 0.02 0.02) = 0.006% HH2 TRP 87 - QD1 ILE 56 19.65 +/- 2.21 0.005% * 3.1643% (0.87 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.26 A, kept. Peak 2694 (7.39, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 24.4: HN ALA 57 - QD1 ILE 56 4.38 +/- 0.10 96.559% * 20.7175% (0.42 0.02 25.17) = 97.060% kept HE21 GLN 116 - QD1 ILE 56 7.81 +/- 0.60 3.400% * 17.3432% (0.36 0.02 0.02) = 2.861% kept HE21 GLN 90 - QD1 ILE 56 16.79 +/- 0.93 0.034% * 44.5961% (0.91 0.02 0.02) = 0.073% HD21 ASN 35 - QD1 ILE 56 21.53 +/- 1.13 0.007% * 17.3432% (0.36 0.02 0.02) = 0.006% Distance limit 3.70 A violated in 15 structures by 0.65 A, eliminated. Peak unassigned. Peak 2695 (7.61, 0.79, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.251, support = 4.4, residual support = 110.6: HN ILE 56 - QD1 ILE 56 3.60 +/- 0.27 88.921% * 65.3860% (0.24 4.58 116.23) = 94.965% kept QE PHE 60 - QD1 ILE 56 5.36 +/- 0.49 9.616% * 31.9953% (0.54 0.99 4.01) = 5.025% kept HN LEU 63 - QD1 ILE 56 7.33 +/- 0.28 1.448% * 0.3906% (0.32 0.02 0.02) = 0.009% HD21 ASN 28 - QD1 ILE 56 17.73 +/- 0.97 0.008% * 1.0831% (0.89 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 ILE 56 18.27 +/- 2.12 0.007% * 1.1450% (0.95 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.18 A, kept. Peak 2696 (8.51, 0.79, 56.43 ppm): 4 chemical-shift based assignments, quality = 0.496, support = 0.0199, residual support = 6.7: HN LYS+ 112 - QD1 ILE 56 4.10 +/- 0.33 99.556% * 30.2931% (0.50 0.02 6.72) = 99.736% kept HN VAL 75 - QD1 ILE 56 10.76 +/- 0.38 0.350% * 12.8189% (0.21 0.02 0.02) = 0.148% HN ASP- 78 - QD1 ILE 56 13.38 +/- 0.48 0.093% * 37.2476% (0.61 0.02 0.02) = 0.115% HN MET 11 - QD1 ILE 56 28.38 +/- 1.79 0.001% * 19.6404% (0.32 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 9 structures by 0.54 A, eliminated. Peak unassigned. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 22.0: T HB3 PHE 59 - QG1 ILE 56 3.75 +/- 0.38 64.198% * 99.8494% (0.38 10.00 3.00 22.04) = 99.916% kept HB2 PHE 95 - QG1 ILE 56 4.36 +/- 0.86 35.802% * 0.1506% (0.57 1.00 0.02 1.02) = 0.084% Distance limit 3.55 A violated in 2 structures by 0.28 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 2.52, residual support = 21.9: T HB2 PHE 59 - QG1 ILE 56 3.14 +/- 0.34 90.257% * 73.3168% (0.34 10.00 2.49 22.04) = 97.527% kept QB PHE 55 - QG1 ILE 56 5.03 +/- 0.32 6.435% * 25.9834% (0.61 1.00 3.99 15.41) = 2.464% kept HB3 CYS 53 - QG1 ILE 56 6.23 +/- 0.56 1.958% * 0.1928% (0.90 1.00 0.02 0.02) = 0.006% HD3 PRO 93 - QG1 ILE 56 6.67 +/- 0.42 1.232% * 0.1561% (0.73 1.00 0.02 0.02) = 0.003% HD2 ARG+ 54 - QG1 ILE 56 10.08 +/- 0.58 0.111% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.56 +/- 0.64 0.007% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 10.92 +/- 0.39 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.81 A violated in 20 structures by 7.11 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.97, residual support = 22.0: QD PHE 59 - QG1 ILE 56 3.18 +/- 0.66 99.915% * 96.4508% (0.34 1.97 22.04) = 99.999% kept HN HIS 122 - QG1 ILE 56 11.57 +/- 0.48 0.071% * 1.1777% (0.41 0.02 0.02) = 0.001% HD1 TRP 27 - QG1 ILE 56 16.08 +/- 1.17 0.010% * 0.9771% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - QG1 ILE 56 19.63 +/- 2.17 0.004% * 1.3944% (0.49 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.09 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.04, residual support = 116.2: O HN ILE 56 - HA ILE 56 2.93 +/- 0.01 98.709% * 95.6538% (0.25 5.04 116.23) = 99.989% kept QE PHE 60 - HA ILE 56 6.57 +/- 0.90 1.092% * 0.8624% (0.57 0.02 4.01) = 0.010% HN LEU 63 - HA ILE 56 8.28 +/- 0.34 0.199% * 0.5196% (0.34 0.02 0.02) = 0.001% HD21 ASN 28 - HA ILE 56 21.63 +/- 1.07 0.001% * 1.4409% (0.95 0.02 0.02) = 0.000% HZ2 TRP 87 - HA ILE 56 22.87 +/- 2.04 0.000% * 1.5232% (1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 57.72 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.07, residual support = 25.3: T HD2 PRO 58 - QB ALA 57 2.21 +/- 0.14 95.419% * 98.8080% (0.95 10.00 5.07 25.34) = 99.998% kept HB2 CYS 53 - QB ALA 57 3.94 +/- 0.58 4.580% * 0.0356% (0.34 1.00 0.02 0.02) = 0.002% T HA VAL 83 - QB ALA 57 18.62 +/- 0.76 0.000% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 21.29 +/- 0.82 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 21.63 +/- 1.04 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 57.72 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.58, residual support = 23.2: O HN ALA 57 - QB ALA 57 2.10 +/- 0.04 99.993% * 93.7134% (0.18 4.58 23.21) = 100.000% kept HE21 GLN 17 - QB ALA 57 13.93 +/- 1.36 0.001% * 1.6962% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.26 +/- 0.23 0.002% * 1.3225% (0.57 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 12.17 +/- 0.61 0.003% * 0.5201% (0.22 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 16.63 +/- 0.70 0.000% * 1.9511% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.08 +/- 0.48 0.001% * 0.7968% (0.34 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.21, residual support = 23.2: O HN ALA 57 - HA ALA 57 2.87 +/- 0.03 99.979% * 98.1365% (0.57 4.21 23.21) = 100.000% kept HN ALA 120 - HA ALA 57 14.38 +/- 0.31 0.006% * 0.7939% (0.97 0.02 0.02) = 0.000% HE21 GLN 116 - HA ALA 57 13.71 +/- 0.81 0.009% * 0.5322% (0.65 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 16.01 +/- 1.36 0.004% * 0.2287% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 18.41 +/- 0.80 0.002% * 0.3087% (0.38 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.81, residual support = 23.2: O T QB ALA 57 - HA ALA 57 2.14 +/- 0.01 99.863% * 98.9094% (0.53 10.00 2.81 23.21) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 7.17 +/- 0.64 0.082% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.18 +/- 0.84 0.010% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 8.17 +/- 0.80 0.042% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.39 +/- 0.54 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.86 +/- 0.37 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 18.81 +/- 1.15 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 17.48 +/- 1.11 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 23.14 +/- 3.42 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 16.79 +/- 0.93 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 19.62 +/- 1.37 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.71 +/- 0.77 0.000% * 0.0580% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.222, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.64 +/- 0.21 95.477% * 5.7685% (0.15 0.02 0.02) = 86.386% kept HN GLN 32 - HB2 PRO 58 26.26 +/- 0.52 0.736% * 37.3861% (1.00 0.02 0.02) = 4.316% kept HN LEU 80 - HB2 PRO 58 22.42 +/- 0.73 1.919% * 11.5391% (0.31 0.02 0.02) = 3.473% kept HN ALA 34 - HB2 PRO 58 23.94 +/- 0.59 1.288% * 15.3699% (0.41 0.02 0.02) = 3.106% kept HN SER 85 - HB2 PRO 58 27.40 +/- 0.96 0.579% * 29.9364% (0.80 0.02 0.02) = 2.719% kept Distance limit 3.82 A violated in 20 structures by 7.73 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 6.27, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 4.11 +/- 0.09 96.812% * 98.9630% (0.61 6.27 37.66) = 99.993% kept QE PHE 59 - HB3 PRO 58 9.21 +/- 0.48 0.819% * 0.4308% (0.83 0.02 37.66) = 0.004% QD PHE 60 - HB3 PRO 58 8.23 +/- 0.69 1.946% * 0.1209% (0.23 0.02 0.02) = 0.002% HN LYS+ 66 - HB3 PRO 58 10.47 +/- 0.42 0.369% * 0.3322% (0.64 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 14.44 +/- 0.63 0.054% * 0.0860% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 30.41 +/- 1.54 0.001% * 0.0671% (0.13 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.30 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 144.9: O HD2 PRO 58 - HG3 PRO 58 2.33 +/- 0.13 99.968% * 98.9950% (0.95 5.39 144.89) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 9.06 +/- 0.48 0.032% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 25.82 +/- 0.93 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.45 +/- 0.67 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.27 +/- 1.13 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 144.9: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.02 99.812% * 96.9581% (0.76 4.50 144.89) = 99.999% kept HA THR 46 - HG3 PRO 58 11.71 +/- 0.60 0.141% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 15.79 +/- 0.96 0.024% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 17.02 +/- 0.43 0.014% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 21.25 +/- 0.78 0.004% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.85 +/- 0.37 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 26.70 +/- 1.62 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.43 +/- 0.93 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.29 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.64, residual support = 25.3: HN ALA 57 - HD2 PRO 58 1.78 +/- 0.19 99.998% * 98.6021% (0.54 5.64 25.34) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 11.94 +/- 0.74 0.001% * 0.3992% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.74 +/- 0.32 0.001% * 0.5955% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 18.04 +/- 0.88 0.000% * 0.2316% (0.36 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 18.32 +/- 1.66 0.000% * 0.1716% (0.26 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 144.9: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.698% * 97.7769% (0.72 6.52 144.89) = 99.997% kept HA THR 46 - HD3 PRO 58 9.38 +/- 0.47 0.599% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 14.80 +/- 0.76 0.039% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.52 +/- 0.58 0.558% * 0.0160% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 9.85 +/- 0.75 0.501% * 0.0139% (0.03 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.62 +/- 0.42 0.040% * 0.1472% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.83 +/- 1.07 0.312% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.99 +/- 0.63 0.006% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 19.88 +/- 0.36 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 14.46 +/- 1.51 0.055% * 0.0139% (0.03 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.90 +/- 1.06 0.103% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.74 +/- 1.02 0.041% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 15.05 +/- 0.35 0.034% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 25.70 +/- 1.31 0.001% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.64 +/- 0.79 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.32 +/- 0.79 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.32 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.96, residual support = 25.3: HN ALA 57 - HD3 PRO 58 1.97 +/- 0.13 99.985% * 97.9133% (0.54 3.96 25.34) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 10.68 +/- 0.74 0.005% * 0.5647% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.24 +/- 0.27 0.002% * 0.8424% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 16.70 +/- 0.81 0.000% * 0.3276% (0.36 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 12.06 +/- 1.55 0.004% * 0.0145% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 18.46 +/- 1.44 0.000% * 0.2427% (0.26 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.84 +/- 0.82 0.001% * 0.0373% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 12.06 +/- 1.28 0.003% * 0.0107% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 16.82 +/- 0.66 0.000% * 0.0250% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 18.73 +/- 0.43 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 25.3: QB ALA 57 - HD3 PRO 58 3.34 +/- 0.12 99.013% * 96.7335% (0.87 3.30 25.34) = 99.999% kept HD2 LYS+ 74 - HD3 PRO 58 10.66 +/- 0.53 0.098% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 10.91 +/- 0.89 0.095% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.80 +/- 0.53 0.022% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.05 +/- 0.42 0.019% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 15.80 +/- 1.12 0.010% * 0.4110% (0.61 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.27 +/- 0.81 0.263% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 10.73 +/- 1.31 0.135% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 13.28 +/- 3.19 0.261% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 13.62 +/- 2.23 0.035% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 21.98 +/- 1.32 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 20.98 +/- 1.25 0.002% * 0.2612% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.56 +/- 0.77 0.025% * 0.0148% (0.02 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.50 +/- 0.28 0.010% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.21 +/- 0.90 0.008% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 24.39 +/- 3.18 0.001% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.91 +/- 0.88 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 29.65 +/- 2.11 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.25 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.07, residual support = 25.3: T QB ALA 57 - HD2 PRO 58 2.21 +/- 0.14 99.981% * 97.4262% (0.87 10.00 5.07 25.34) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 10.87 +/- 0.65 0.008% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.73 +/- 0.93 0.009% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 15.07 +/- 0.66 0.001% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 21.45 +/- 1.10 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 15.70 +/- 0.42 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 16.96 +/- 1.19 0.001% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 25.39 +/- 3.36 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 22.54 +/- 1.42 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 144.9: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.977% * 99.6708% (0.89 10.00 7.73 144.89) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.24 +/- 0.44 0.022% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.38 +/- 0.37 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 23.36 +/- 1.05 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 14.70 +/- 1.01 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.40 +/- 0.69 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 13.78 +/- 1.85 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.34 +/- 0.88 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.01 +/- 0.77 0.000% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 32.12 +/- 2.27 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 144.9: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.989% * 99.5891% (0.95 10.00 7.73 144.89) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.05 +/- 0.24 0.011% * 0.0446% (0.42 1.00 0.02 1.18) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.38 +/- 0.37 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 15.81 +/- 0.56 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.62, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.71 +/- 0.04 99.465% * 99.0656% (0.69 6.62 37.66) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.96 +/- 0.24 0.515% * 0.1406% (0.32 0.02 37.66) = 0.001% HN HIS 122 - HD2 PRO 58 15.51 +/- 0.44 0.019% * 0.4040% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 27.37 +/- 1.46 0.001% * 0.3898% (0.89 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 3.0, residual support = 22.0: T QG1 ILE 56 - HB3 PHE 59 3.75 +/- 0.38 99.980% * 99.6917% (0.53 10.00 3.00 22.04) = 100.000% kept HB3 LYS+ 99 - HB3 PHE 59 16.92 +/- 1.01 0.016% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB3 PHE 59 20.18 +/- 0.81 0.005% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 3 structures by 0.29 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 0.591, residual support = 4.9: HB3 ASP- 62 - HB3 PHE 59 5.88 +/- 0.51 17.294% * 68.3321% (0.45 0.75 6.34) = 75.605% kept QE LYS+ 112 - HB3 PHE 59 4.43 +/- 0.83 74.817% * 3.2545% (0.80 0.02 0.02) = 15.578% kept HB VAL 107 - HB3 PHE 59 6.51 +/- 0.63 7.756% * 17.7109% (0.38 0.23 1.11) = 8.788% kept HB3 PHE 45 - HB3 PHE 59 12.76 +/- 0.39 0.129% * 3.2545% (0.80 0.02 0.02) = 0.027% HB3 ASP- 86 - HB3 PHE 59 25.11 +/- 1.77 0.002% * 3.5256% (0.87 0.02 0.02) = 0.001% HG2 GLU- 29 - HB3 PHE 59 26.21 +/- 0.85 0.002% * 3.9224% (0.97 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 3 structures by 0.33 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 22.0: T QG1 ILE 56 - HB2 PHE 59 3.14 +/- 0.34 99.953% * 99.0024% (0.18 10.00 2.49 22.04) = 100.000% kept HB VAL 43 - HB2 PHE 59 12.19 +/- 0.78 0.033% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 16.46 +/- 0.87 0.006% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 19.46 +/- 0.86 0.002% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.05 +/- 0.82 0.005% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 20.49 +/- 1.41 0.002% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 56.4: O HN PHE 59 - HB3 PHE 59 2.30 +/- 0.23 99.984% * 97.7219% (0.31 4.98 56.40) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.40 +/- 0.61 0.016% * 1.1036% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 26.12 +/- 2.48 0.000% * 1.1745% (0.92 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.998, support = 4.34, residual support = 56.4: O HN PHE 59 - HB2 PHE 59 2.47 +/- 0.27 96.722% * 75.2813% (1.00 4.37 56.40) = 98.939% kept QE PHE 59 - HB2 PHE 59 4.48 +/- 0.03 3.225% * 24.2219% (0.80 1.76 56.40) = 1.061% kept HN HIS 122 - HB2 PHE 59 10.61 +/- 0.49 0.021% * 0.2091% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 9.91 +/- 0.43 0.032% * 0.1064% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 25.52 +/- 2.27 0.000% * 0.1813% (0.53 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 6.34: HB2 ASP- 62 - HA PHE 59 3.56 +/- 0.19 99.842% * 97.0773% (0.99 1.00 1.50 6.34) = 99.997% kept T QB ASP- 113 - HA PHE 59 11.05 +/- 0.41 0.120% * 2.2871% (0.18 10.00 0.02 0.02) = 0.003% HB2 PRO 52 - HA PHE 59 13.55 +/- 0.88 0.038% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.11 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.34: HB3 ASP- 62 - HA PHE 59 3.45 +/- 0.54 98.666% * 85.4423% (0.18 1.00 2.96 6.34) = 99.982% kept HG3 GLN 116 - HA PHE 59 7.69 +/- 0.63 1.311% * 1.1256% (0.34 1.00 0.02 0.02) = 0.017% HG3 MET 96 - HA PHE 59 14.71 +/- 0.51 0.022% * 1.7360% (0.53 1.00 0.02 0.02) = 0.000% T HB3 TRP 87 - HA PHE 59 24.84 +/- 1.44 0.001% * 9.1744% (0.28 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 27.04 +/- 1.59 0.001% * 2.5217% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.08 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.93, residual support = 56.4: O HN PHE 59 - HA PHE 59 2.71 +/- 0.02 95.892% * 75.7282% (1.00 4.97 56.40) = 98.740% kept QE PHE 59 - HA PHE 59 4.70 +/- 0.30 3.888% * 23.8326% (0.80 1.95 56.40) = 1.260% kept HN LYS+ 66 - HA PHE 59 8.00 +/- 0.47 0.158% * 0.0940% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.33 +/- 0.49 0.061% * 0.1848% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 28.23 +/- 2.39 0.000% * 0.1603% (0.53 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 4.0, residual support = 20.6: HN PHE 60 - HB3 PHE 59 3.46 +/- 0.40 92.122% * 98.7531% (0.61 4.00 20.62) = 99.985% kept HN GLN 116 - HB3 PHE 59 5.91 +/- 0.70 6.649% * 0.1427% (0.18 0.02 0.02) = 0.010% HN THR 118 - HB3 PHE 59 7.56 +/- 0.60 1.226% * 0.3057% (0.38 0.02 10.63) = 0.004% HN GLU- 15 - HB3 PHE 59 20.55 +/- 1.14 0.002% * 0.7985% (0.98 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.04 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.985, support = 3.88, residual support = 70.1: QD PHE 60 - HA PHE 60 2.93 +/- 0.30 82.995% * 91.3563% (1.00 3.92 70.98) = 98.298% kept QE PHE 59 - HA PHE 60 4.51 +/- 1.05 16.533% * 7.9310% (0.25 1.36 20.62) = 1.700% kept HN LYS+ 66 - HA PHE 60 6.97 +/- 0.24 0.471% * 0.3389% (0.73 0.02 0.02) = 0.002% HN LYS+ 81 - HA PHE 60 21.56 +/- 1.01 0.001% * 0.3737% (0.80 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.02 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.94, residual support = 71.0: O HN PHE 60 - HA PHE 60 2.79 +/- 0.03 99.900% * 98.9876% (0.61 4.94 70.98) = 100.000% kept HN THR 118 - HA PHE 60 9.97 +/- 0.67 0.054% * 0.2482% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.26 +/- 0.35 0.042% * 0.1158% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.51 +/- 0.98 0.004% * 0.6483% (0.98 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.05, residual support = 41.5: O HN ALA 61 - HA PHE 60 3.62 +/- 0.02 99.968% * 98.3649% (0.84 5.05 41.46) = 100.000% kept HN TRP 27 - HA PHE 60 17.09 +/- 0.51 0.009% * 0.4626% (0.99 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.66 +/- 1.10 0.012% * 0.2272% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA PHE 60 18.81 +/- 0.60 0.005% * 0.4186% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 22.23 +/- 1.47 0.002% * 0.2092% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 20.06 +/- 0.58 0.004% * 0.0720% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 26.33 +/- 1.72 0.001% * 0.2455% (0.53 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.686, support = 0.0199, residual support = 1.77: HA ASP- 44 - HB2 PHE 60 5.94 +/- 0.92 21.159% * 12.6497% (1.00 0.02 2.79) = 63.108% kept HA ALA 57 - HB2 PHE 60 4.54 +/- 0.47 78.505% * 1.9561% (0.15 0.02 0.02) = 36.208% kept HB THR 77 - HB2 PHE 60 14.18 +/- 0.58 0.088% * 12.4268% (0.98 0.02 0.02) = 0.258% HA ILE 103 - HB2 PHE 60 15.57 +/- 1.11 0.060% * 11.7031% (0.92 0.02 0.02) = 0.166% HA1 GLY 51 - HB2 PHE 60 14.93 +/- 0.50 0.064% * 4.7581% (0.38 0.02 0.02) = 0.071% HA GLU- 14 - HB2 PHE 60 16.92 +/- 1.71 0.044% * 5.2120% (0.41 0.02 0.02) = 0.055% HA GLU- 79 - HB2 PHE 60 17.18 +/- 0.78 0.031% * 7.1776% (0.57 0.02 0.02) = 0.052% HA THR 39 - HB2 PHE 60 17.16 +/- 0.89 0.032% * 6.1710% (0.49 0.02 0.02) = 0.047% HA ALA 12 - HB2 PHE 60 22.45 +/- 2.05 0.007% * 6.6701% (0.53 0.02 0.02) = 0.012% HA SER 85 - HB2 PHE 60 24.53 +/- 0.81 0.003% * 12.4268% (0.98 0.02 0.02) = 0.010% HA MET 11 - HB2 PHE 60 25.49 +/- 2.30 0.003% * 12.6778% (1.00 0.02 0.02) = 0.010% HA ASP- 86 - HB2 PHE 60 25.74 +/- 0.98 0.003% * 6.1710% (0.49 0.02 0.02) = 0.004% Distance limit 3.78 A violated in 11 structures by 0.57 A, eliminated. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 71.0: O QD PHE 60 - HB2 PHE 60 2.43 +/- 0.12 99.918% * 98.8199% (0.76 3.76 70.98) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 8.47 +/- 0.44 0.057% * 0.1912% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 10.50 +/- 0.46 0.017% * 0.1361% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 12.15 +/- 0.64 0.007% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 19.65 +/- 0.94 0.000% * 0.6814% (0.99 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.85, residual support = 41.5: HN ALA 61 - HB2 PHE 60 2.97 +/- 0.31 99.983% * 95.6987% (0.38 4.85 41.46) = 100.000% kept HN TRP 27 - HB2 PHE 60 15.83 +/- 0.56 0.005% * 0.8420% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 17.68 +/- 1.26 0.003% * 0.9707% (0.92 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 17.23 +/- 0.66 0.003% * 0.4714% (0.45 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 PHE 60 21.09 +/- 1.20 0.001% * 0.9430% (0.90 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 18.75 +/- 1.10 0.002% * 0.3587% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 20.48 +/- 0.73 0.001% * 0.5532% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 25.43 +/- 1.43 0.000% * 0.1622% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.8, residual support = 71.0: O HN PHE 60 - HB2 PHE 60 3.08 +/- 0.44 99.927% * 98.9589% (0.61 4.80 70.98) = 100.000% kept HN THR 118 - HB2 PHE 60 12.13 +/- 1.03 0.030% * 0.2553% (0.38 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 15.20 +/- 1.37 0.011% * 0.6667% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.90 +/- 0.76 0.032% * 0.1191% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.08 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.27, residual support = 11.8: T QD1 LEU 63 - HA PHE 60 2.27 +/- 0.48 94.092% * 98.2281% (1.00 10.00 3.27 11.82) = 99.996% kept QD2 LEU 63 - HA PHE 60 4.22 +/- 0.57 5.434% * 0.0556% (0.57 1.00 0.02 11.82) = 0.003% QD2 LEU 115 - HA PHE 60 5.96 +/- 0.59 0.448% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA PHE 60 10.75 +/- 0.53 0.017% * 0.9823% (1.00 10.00 0.02 1.20) = 0.000% T QD1 LEU 104 - HA PHE 60 11.53 +/- 0.67 0.007% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 16.02 +/- 1.54 0.002% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 17.68 +/- 2.05 0.001% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.8: T HB2 LEU 63 - HA PHE 60 2.14 +/- 0.35 98.594% * 98.8172% (0.92 10.00 1.50 11.82) = 99.998% kept HB3 ASP- 44 - HA PHE 60 5.96 +/- 0.91 1.349% * 0.1399% (0.98 1.00 0.02 2.79) = 0.002% HB3 PRO 93 - HA PHE 60 9.72 +/- 0.62 0.024% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 13.23 +/- 1.16 0.003% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 13.16 +/- 1.15 0.003% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 10.53 +/- 0.67 0.017% * 0.0220% (0.15 1.00 0.02 1.20) = 0.000% HB2 LYS+ 112 - HA PHE 60 12.86 +/- 0.67 0.004% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.67 +/- 0.48 0.001% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.34 +/- 0.59 0.002% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 18.53 +/- 2.04 0.001% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 18.14 +/- 0.74 0.000% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.63 +/- 0.59 0.001% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 15.55 +/- 1.12 0.001% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 20.32 +/- 2.40 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 19.58 +/- 1.30 0.000% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.339, support = 0.0199, residual support = 0.0199: T QG2 VAL 18 - HA ALA 61 3.90 +/- 0.85 96.706% * 23.8406% (0.34 10.00 0.02 0.02) = 99.321% kept QD1 ILE 56 - HA ALA 61 8.71 +/- 0.35 1.336% * 4.2391% (0.61 1.00 0.02 0.02) = 0.244% QD2 LEU 73 - HA ALA 61 9.77 +/- 0.68 0.622% * 6.0626% (0.87 1.00 0.02 0.02) = 0.162% T QG1 VAL 41 - HA ALA 61 14.10 +/- 0.46 0.065% * 53.4130% (0.76 10.00 0.02 0.02) = 0.151% QG2 THR 46 - HA ALA 61 9.49 +/- 0.70 1.015% * 1.7428% (0.25 1.00 0.02 0.02) = 0.076% QG1 VAL 43 - HA ALA 61 11.41 +/- 0.47 0.237% * 3.9569% (0.57 1.00 0.02 0.02) = 0.040% HG LEU 31 - HA ALA 61 17.62 +/- 1.14 0.019% * 6.7450% (0.97 1.00 0.02 0.02) = 0.005% Distance limit 2.86 A violated in 15 structures by 1.11 A, eliminated. Peak unassigned. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.43, residual support = 6.95: T QB ALA 64 - HA ALA 61 3.19 +/- 0.33 99.720% * 98.7496% (0.34 10.00 2.43 6.95) = 99.999% kept T QG1 VAL 75 - HA ALA 61 12.04 +/- 1.18 0.051% * 1.0865% (0.38 10.00 0.02 0.02) = 0.001% QD1 LEU 115 - HA ALA 61 9.12 +/- 0.83 0.229% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.10 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 6.95: HN ALA 64 - HA ALA 61 3.69 +/- 0.21 100.000% *100.0000% (0.84 0.75 6.95) = 100.000% kept Distance limit 3.92 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 = 2.73, residual support = 17.8: O HN ALA 61 - HA ALA 61 2.77 +/- 0.04 99.995% * 92.6140% (0.38 2.73 17.83) = 100.000% kept HN THR 39 - HA ALA 61 18.24 +/- 1.11 0.001% * 1.6668% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 17.88 +/- 0.56 0.001% * 1.4458% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 20.33 +/- 0.71 0.001% * 0.8095% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.39 +/- 0.80 0.000% * 0.9500% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.85 +/- 0.83 0.001% * 0.6159% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 24.65 +/- 0.98 0.000% * 1.6193% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 29.07 +/- 1.16 0.000% * 0.2786% (0.15 0.02 0.02) = 0.000% Distance limit 3.53 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 = 3.7, residual support = 71.0: O QD PHE 60 - HB3 PHE 60 2.42 +/- 0.14 96.693% * 98.3170% (0.73 3.70 70.98) = 99.988% kept QE PHE 59 - HB3 PHE 60 5.78 +/- 1.34 1.525% * 0.4738% (0.65 0.02 20.62) = 0.008% HN PHE 59 - HB3 PHE 60 4.94 +/- 0.63 1.743% * 0.2036% (0.28 0.02 20.62) = 0.004% HN LYS+ 66 - HB3 PHE 60 9.02 +/- 0.27 0.039% * 0.7307% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 19.66 +/- 0.95 0.000% * 0.2749% (0.38 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.94, residual support = 71.0: O HN PHE 60 - HB3 PHE 60 2.15 +/- 0.50 99.998% * 98.3184% (0.20 4.94 70.98) = 100.000% kept HN GLU- 15 - HB3 PHE 60 16.39 +/- 1.15 0.002% * 1.6816% (0.84 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.784, support = 0.02, residual support = 0.02: HN THR 39 - HB3 PHE 60 18.49 +/- 1.55 21.577% * 23.3294% (0.92 0.02 0.02) = 29.700% kept HN LYS+ 102 - HB3 PHE 60 19.03 +/- 1.50 18.000% * 20.2366% (0.80 0.02 0.02) = 21.491% kept HN TRP 27 - HB3 PHE 60 16.53 +/- 0.72 40.380% * 8.6206% (0.34 0.02 0.02) = 20.538% kept HD1 TRP 87 - HB3 PHE 60 20.65 +/- 1.17 11.315% * 23.9067% (0.95 0.02 0.02) = 15.960% kept HN GLU- 36 - HB3 PHE 60 21.34 +/- 1.23 8.728% * 23.9067% (0.95 0.02 0.02) = 12.311% kept Distance limit 3.53 A violated in 20 structures by 10.65 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 5.01: HA LYS+ 81 - QB ALA 84 1.97 +/- 0.11 99.998% * 55.2208% (0.33 1.00 2.00 5.01) = 100.000% kept T HA ASN 28 - QB ALA 84 16.60 +/- 1.96 0.000% * 14.9440% (0.89 10.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.34 +/- 1.21 0.001% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 84 23.06 +/- 1.41 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 18.50 +/- 0.97 0.000% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 29.29 +/- 1.36 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 16.48 +/- 1.21 0.000% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 20.25 +/- 1.09 0.000% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 22.54 +/- 1.94 0.000% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 26.64 +/- 1.70 0.000% * 0.4037% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.183, support = 2.24, residual support = 19.7: HA SER 85 - QB ALA 84 3.72 +/- 0.03 81.692% * 37.5143% (0.15 1.00 2.33 20.75) = 94.786% kept HA ASP- 86 - QB ALA 84 6.40 +/- 0.06 3.174% * 51.2969% (0.84 1.00 0.57 0.02) = 5.036% kept HB THR 77 - QB ALA 84 5.41 +/- 0.89 12.305% * 0.3222% (0.15 1.00 0.02 0.02) = 0.123% HA TRP 87 - QB ALA 84 6.55 +/- 0.18 2.783% * 0.5807% (0.27 1.00 0.02 0.02) = 0.050% T HA ASP- 44 - QB ALA 84 13.21 +/- 0.72 0.042% * 4.1330% (0.19 10.00 0.02 0.02) = 0.005% HA LEU 104 - QB ALA 84 22.69 +/- 1.50 0.002% * 2.0155% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB ALA 84 25.82 +/- 1.56 0.001% * 1.9279% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 29.62 +/- 3.13 0.000% * 1.7444% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 32.06 +/- 3.41 0.000% * 0.4650% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.51 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.24, residual support = 18.1: O HN ALA 84 - QB ALA 84 1.99 +/- 0.03 99.980% * 94.7898% (0.30 4.24 18.13) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.61 +/- 0.44 0.016% * 1.0526% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 14.34 +/- 2.31 0.001% * 1.3000% (0.87 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.94 +/- 1.00 0.001% * 0.9957% (0.66 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 13.51 +/- 1.06 0.001% * 0.2539% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 15.05 +/- 1.03 0.001% * 0.4474% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 20.51 +/- 0.64 0.000% * 1.1607% (0.77 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.87, residual support = 20.7: HN SER 85 - QB ALA 84 2.59 +/- 0.09 98.352% * 98.8043% (0.77 3.87 20.75) = 99.997% kept HN LEU 80 - QB ALA 84 5.28 +/- 0.43 1.632% * 0.1969% (0.30 0.02 0.02) = 0.003% HN CYS 53 - QB ALA 84 11.68 +/- 1.13 0.015% * 0.0984% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB ALA 84 20.25 +/- 1.76 0.000% * 0.6380% (0.97 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 21.69 +/- 1.50 0.000% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.753, support = 0.931, residual support = 16.3: HN ALA 124 - QB ALA 120 3.16 +/- 0.71 78.070% * 22.1753% (0.57 0.60 1.55) = 50.645% kept HN LEU 123 - QB ALA 120 3.87 +/- 0.14 21.929% * 76.9385% (0.94 1.27 31.37) = 49.355% kept HE21 GLN 17 - QB ALA 120 19.79 +/- 0.88 0.001% * 0.8862% (0.69 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 1 structures by 0.23 A, kept. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 2.17, residual support = 6.07: T HA SER 117 - QB ALA 120 3.17 +/- 0.13 99.960% * 99.1094% (0.54 10.00 2.17 6.07) = 100.000% kept HA ALA 57 - QB ALA 120 14.04 +/- 0.26 0.014% * 0.1656% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.18 +/- 0.90 0.006% * 0.0991% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.39 +/- 0.37 0.018% * 0.0307% (0.17 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.10 +/- 0.46 0.000% * 0.3897% (0.21 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.65 +/- 0.44 0.001% * 0.1202% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 25.68 +/- 0.52 0.000% * 0.0852% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.06 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 3.98, residual support = 17.8: O HN ALA 61 - QB ALA 61 2.10 +/- 0.07 99.963% * 96.8352% (0.97 3.98 17.83) = 100.000% kept HN ALA 91 - QB ALA 110 8.75 +/- 0.32 0.020% * 0.3694% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.59 +/- 0.42 0.012% * 0.3597% (0.71 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.60 +/- 0.71 0.000% * 0.4992% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.36 +/- 0.58 0.000% * 0.4517% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 13.01 +/- 1.25 0.002% * 0.1036% (0.21 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 15.59 +/- 1.59 0.001% * 0.2706% (0.54 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 17.79 +/- 0.41 0.000% * 0.3343% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.19 +/- 0.91 0.000% * 0.1555% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 20.75 +/- 0.81 0.000% * 0.1400% (0.28 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 24.37 +/- 0.95 0.000% * 0.3657% (0.73 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 21.97 +/- 0.87 0.000% * 0.1150% (0.23 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.58: O HN ALA 110 - QB ALA 110 2.67 +/- 0.05 99.645% * 97.0570% (0.87 2.12 9.58) = 99.998% kept HN PHE 45 - QB ALA 110 7.54 +/- 0.35 0.205% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 9.43 +/- 0.68 0.056% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 9.40 +/- 0.56 0.056% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 11.71 +/- 0.46 0.014% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.99 +/- 0.41 0.021% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 18.69 +/- 0.83 0.001% * 0.3258% (0.31 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 18.76 +/- 0.77 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% Distance limit 3.09 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 = 8.31: HN ASP- 62 - QB ALA 61 2.70 +/- 0.08 91.752% * 96.2308% (1.00 2.79 8.31) = 99.974% kept HN PHE 55 - QB ALA 110 4.36 +/- 0.52 6.483% * 0.2295% (0.33 0.02 0.36) = 0.017% HN ARG+ 54 - QB ALA 110 5.42 +/- 0.38 1.579% * 0.4440% (0.64 0.02 0.02) = 0.008% HN ARG+ 54 - QB ALA 61 9.01 +/- 0.48 0.069% * 0.6001% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 8.61 +/- 0.42 0.091% * 0.3101% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.88 +/- 0.39 0.022% * 0.5108% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.83 +/- 0.63 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.45 +/- 0.53 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 18.90 +/- 1.01 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.41 +/- 0.62 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.899, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 17.48 +/- 0.83 55.036% * 28.1529% (1.00 0.02 0.02) = 62.703% kept HA GLU- 14 - HB2 ASP- 62 19.03 +/- 0.93 33.318% * 21.5631% (0.76 0.02 0.02) = 29.074% kept HA ALA 12 - HB2 ASP- 62 24.13 +/- 1.01 8.080% * 18.2527% (0.65 0.02 0.02) = 5.968% kept HA ASP- 86 - HB2 ASP- 62 31.81 +/- 1.04 1.578% * 19.3814% (0.69 0.02 0.02) = 1.238% kept HA TRP 87 - HB2 ASP- 62 30.59 +/- 1.01 1.988% * 12.6499% (0.45 0.02 0.02) = 1.018% kept Distance limit 3.37 A violated in 20 structures by 12.42 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.848, support = 0.0198, residual support = 0.0198: HA LEU 104 - HB3 ASP- 62 17.84 +/- 0.84 51.881% * 10.2586% (0.98 1.00 0.02 0.02) = 53.330% kept HA GLU- 14 - HB3 ASP- 62 19.01 +/- 0.91 35.639% * 7.8573% (0.75 1.00 0.02 0.02) = 28.059% kept T HA ASP- 86 - HB3 ASP- 62 31.61 +/- 1.18 1.674% * 70.6236% (0.67 10.00 0.02 0.02) = 11.846% kept HA ALA 12 - HB3 ASP- 62 24.08 +/- 1.04 8.675% * 6.6511% (0.63 1.00 0.02 0.02) = 5.782% kept HA TRP 87 - HB3 ASP- 62 30.39 +/- 1.16 2.131% * 4.6095% (0.44 1.00 0.02 0.02) = 0.984% Distance limit 3.12 A violated in 20 structures by 12.87 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.999, residual support = 3.77: HN LYS+ 65 - HA ASP- 62 3.30 +/- 0.25 100.000% *100.0000% (0.15 1.00 3.77) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.03 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 2.83 +/- 0.04 99.985% * 98.6059% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 14.70 +/- 0.35 0.005% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.55 +/- 0.33 0.008% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 21.00 +/- 0.52 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 21.41 +/- 1.04 0.001% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 3.09 +/- 0.42 99.886% * 98.7146% (0.97 5.25 42.50) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.72 +/- 0.52 0.095% * 0.3496% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.75 +/- 0.42 0.017% * 0.2051% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 23.72 +/- 0.81 0.001% * 0.2677% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 26.92 +/- 0.80 0.000% * 0.2051% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 29.17 +/- 2.07 0.000% * 0.1897% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.61 +/- 1.07 0.000% * 0.0683% (0.18 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 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 2.68 +/- 0.41 99.993% * 98.1833% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.86 +/- 0.63 0.006% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.04 +/- 1.13 0.001% * 0.6461% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.57 +/- 0.49 0.001% * 0.4518% (0.61 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.04 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 3.21 +/- 0.33 99.860% * 98.7146% (0.95 5.25 42.50) = 100.000% kept HN ILE 56 - HB3 ASP- 62 10.35 +/- 0.66 0.119% * 0.3496% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 13.66 +/- 0.55 0.020% * 0.2051% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 23.67 +/- 0.67 0.001% * 0.2677% (0.67 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 26.66 +/- 0.79 0.000% * 0.2051% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 29.05 +/- 2.20 0.000% * 0.1897% (0.48 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.70 +/- 1.35 0.000% * 0.0683% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.02 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 2.41 +/- 0.35 99.988% * 98.6059% (0.98 3.84 41.03) = 100.000% kept HN PHE 55 - HB3 ASP- 62 11.90 +/- 0.72 0.008% * 0.2309% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.43 +/- 0.72 0.004% * 0.4467% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.61 +/- 0.64 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 22.28 +/- 0.98 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.987, support = 1.94, residual support = 5.35: QB LYS+ 66 - HA LEU 63 2.93 +/- 0.27 95.047% * 47.1886% (1.00 1.89 5.47) = 96.939% kept QB LYS+ 65 - HA LEU 63 5.41 +/- 0.21 2.803% * 50.3022% (0.57 3.56 1.43) = 3.048% kept HG LEU 123 - HA LEU 63 6.51 +/- 1.13 2.099% * 0.2828% (0.57 0.02 0.02) = 0.013% HB2 LEU 71 - HA LEU 63 11.82 +/- 0.52 0.026% * 0.2628% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.73 +/- 0.52 0.010% * 0.4725% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.94 +/- 0.74 0.004% * 0.4480% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 15.58 +/- 0.53 0.005% * 0.4172% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 16.14 +/- 0.79 0.004% * 0.3431% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 18.16 +/- 1.15 0.002% * 0.2828% (0.57 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.04 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 1.58, residual support = 5.54: HN LYS+ 66 - HA LEU 63 3.58 +/- 0.19 88.082% * 47.8882% (0.53 1.60 5.47) = 96.577% kept QD PHE 60 - HA LEU 63 6.75 +/- 0.41 2.072% * 45.4102% (0.97 0.83 11.82) = 2.155% kept QE PHE 59 - HA LEU 63 5.65 +/- 0.87 9.845% * 5.6277% (0.14 0.73 0.54) = 1.269% kept HN LYS+ 81 - HA LEU 63 26.06 +/- 0.98 0.001% * 1.0739% (0.95 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.04 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.4: O HN LEU 63 - HA LEU 63 2.79 +/- 0.04 99.984% * 99.0656% (1.00 7.54 243.37) = 100.000% kept HN ILE 56 - HA LEU 63 12.98 +/- 0.35 0.010% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.56 +/- 0.49 0.005% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.03 +/- 0.81 0.001% * 0.1282% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 26.55 +/- 1.12 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 24.00 +/- 1.23 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 28.27 +/- 2.49 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 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 = 11.8: T HA PHE 60 - HB2 LEU 63 2.14 +/- 0.35 99.867% * 98.4768% (0.49 10.00 1.50 11.82) = 100.000% kept HA LYS+ 65 - HB2 LEU 63 7.71 +/- 0.24 0.076% * 0.0472% (0.18 1.00 0.02 1.43) = 0.000% HA ALA 120 - HB2 LEU 63 9.82 +/- 0.84 0.024% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 63 11.41 +/- 0.77 0.009% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.39 +/- 0.79 0.007% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.49 +/- 0.71 0.012% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.15 +/- 0.52 0.003% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 17.86 +/- 0.47 0.000% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.60 +/- 0.62 0.000% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 25.27 +/- 0.96 0.000% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 7.24, residual support = 55.0: HN ALA 64 - HB2 LEU 63 2.85 +/- 0.29 100.000% *100.0000% (0.57 7.24 55.03) = 100.000% kept Distance limit 3.64 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 = 2.51, residual support = 18.7: QE PHE 72 - HB2 LEU 63 2.94 +/- 0.65 99.985% * 99.3129% (0.99 2.51 18.72) = 100.000% kept HN ALA 47 - HB2 LEU 63 14.50 +/- 0.61 0.012% * 0.3584% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 18.33 +/- 1.05 0.003% * 0.3287% (0.41 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.97, residual support = 243.4: O HN LEU 63 - HB2 LEU 63 2.18 +/- 0.14 99.990% * 99.1161% (1.00 7.97 243.37) = 100.000% kept HN ILE 56 - HB2 LEU 63 10.84 +/- 0.55 0.007% * 0.2470% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.65 +/- 0.66 0.003% * 0.1809% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 18.96 +/- 1.01 0.000% * 0.1213% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 23.74 +/- 1.10 0.000% * 0.1809% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 22.98 +/- 1.26 0.000% * 0.0769% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 25.73 +/- 2.29 0.000% * 0.0769% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 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 4.31 +/- 0.19 99.742% * 98.5497% (0.76 4.54 42.50) = 99.999% kept HN PHE 55 - HB2 LEU 63 12.94 +/- 0.48 0.139% * 0.5092% (0.90 0.02 0.02) = 0.001% HN ARG+ 54 - HB2 LEU 63 14.03 +/- 0.42 0.086% * 0.2334% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 16.84 +/- 0.78 0.031% * 0.4742% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 27.68 +/- 0.82 0.002% * 0.2334% (0.41 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 1 structures by 0.22 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.81, residual support = 55.0: HN ALA 64 - HB3 LEU 63 3.53 +/- 0.44 100.000% *100.0000% (0.57 6.81 55.03) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.07 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.26, residual support = 18.7: T HZ PHE 72 - HB3 LEU 63 3.10 +/- 0.97 99.982% * 99.9822% (0.87 10.00 3.26 18.72) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.99 +/- 1.25 0.018% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.11 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 243.4: O HN LEU 63 - HB3 LEU 63 3.41 +/- 0.13 99.921% * 99.0745% (1.00 7.61 243.37) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.37 +/- 0.58 0.045% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.46 +/- 0.73 0.027% * 0.1894% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 18.79 +/- 1.33 0.004% * 0.1270% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 24.56 +/- 1.37 0.001% * 0.1894% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 22.24 +/- 1.44 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 26.17 +/- 2.51 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 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 = 7.58, residual support = 243.4: HN LEU 63 - HG LEU 63 2.99 +/- 0.55 97.922% * 98.9446% (0.76 7.58 243.37) = 99.998% kept QE PHE 60 - HG LEU 63 6.58 +/- 0.98 2.000% * 0.0676% (0.20 0.02 11.82) = 0.001% HN ILE 56 - HG LEU 63 11.17 +/- 0.76 0.045% * 0.2211% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.25 +/- 0.66 0.030% * 0.0950% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 19.77 +/- 0.94 0.002% * 0.3155% (0.92 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 26.06 +/- 2.75 0.000% * 0.2612% (0.76 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 24.48 +/- 1.30 0.001% * 0.0950% (0.28 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.08 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.27, residual support = 11.8: T HA PHE 60 - QD1 LEU 63 2.27 +/- 0.48 98.852% * 88.3934% (0.14 10.00 3.27 11.82) = 99.996% kept HA ALA 120 - QD1 LEU 63 7.66 +/- 0.43 0.137% * 0.6178% (0.95 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 6.20 +/- 0.50 0.540% * 0.1476% (0.23 1.00 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 63 8.19 +/- 0.34 0.079% * 0.6029% (0.92 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 7.97 +/- 0.50 0.106% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 63 8.43 +/- 0.26 0.064% * 0.3698% (0.57 1.00 0.02 1.43) = 0.000% HB THR 94 - QD1 LEU 63 9.64 +/- 0.34 0.034% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 73 9.75 +/- 0.80 0.030% * 0.6303% (0.97 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 10.75 +/- 0.53 0.019% * 0.8839% (0.14 10.00 0.02 1.20) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.24 +/- 0.62 0.017% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 9.42 +/- 0.56 0.046% * 0.1512% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 12.60 +/- 0.77 0.009% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 9.71 +/- 0.45 0.032% * 0.0970% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 13.79 +/- 0.84 0.004% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.53 +/- 0.67 0.008% * 0.2164% (0.03 10.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.43 +/- 0.38 0.002% * 0.6517% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 13.60 +/- 0.43 0.004% * 0.3698% (0.57 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 14.83 +/- 0.48 0.002% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 16.11 +/- 1.77 0.002% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.18 +/- 0.63 0.001% * 0.6029% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.54 +/- 0.81 0.001% * 0.3962% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.03 +/- 0.59 0.001% * 0.6178% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 18.29 +/- 0.82 0.001% * 0.5666% (0.87 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.98 +/- 0.34 0.002% * 0.1543% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 14.71 +/- 1.10 0.003% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.30 +/- 0.65 0.003% * 0.0905% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 20.22 +/- 0.91 0.000% * 0.4225% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 22.40 +/- 0.39 0.000% * 0.1595% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 23.70 +/- 0.28 0.000% * 0.1387% (0.21 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 24.42 +/- 1.87 0.000% * 0.1034% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 2.66, residual support = 29.1: T HZ3 TRP 27 - QD1 LEU 73 3.44 +/- 0.48 94.566% * 98.4449% (0.49 10.00 2.66 29.12) = 99.989% kept HZ PHE 45 - QD1 LEU 73 6.09 +/- 0.77 4.983% * 0.1469% (0.73 1.00 0.02 0.02) = 0.008% T HZ3 TRP 27 - QD1 LEU 63 9.78 +/- 0.95 0.242% * 0.9844% (0.49 10.00 0.02 0.02) = 0.003% HZ PHE 45 - QD1 LEU 63 10.83 +/- 0.43 0.129% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 12.10 +/- 1.28 0.058% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 14.41 +/- 0.41 0.022% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.13 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.699, support = 1.03, residual support = 6.83: QD PHE 60 - QD1 LEU 63 3.39 +/- 0.74 19.743% * 77.8705% (0.87 1.45 11.82) = 55.752% kept QE PHE 59 - QD1 LEU 63 2.48 +/- 0.73 78.965% * 15.4445% (0.49 0.51 0.54) = 44.226% kept HN LYS+ 66 - QD1 LEU 63 6.42 +/- 0.14 0.291% * 1.1747% (0.95 0.02 5.47) = 0.012% HN PHE 59 - QD1 LEU 63 5.53 +/- 0.60 0.847% * 0.2175% (0.18 0.02 0.54) = 0.007% QD PHE 60 - QD1 LEU 73 8.01 +/- 0.51 0.075% * 1.0772% (0.87 0.02 1.20) = 0.003% QE PHE 59 - QD1 LEU 73 11.19 +/- 1.68 0.011% * 0.6044% (0.49 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 8.86 +/- 0.70 0.037% * 0.1480% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 13.69 +/- 0.27 0.003% * 1.1747% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 13.03 +/- 1.63 0.005% * 0.6533% (0.53 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 11.11 +/- 0.76 0.011% * 0.2637% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.10 +/- 0.57 0.007% * 0.2875% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.54 +/- 0.62 0.002% * 0.2175% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 18.82 +/- 0.86 0.000% * 0.6533% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 14.73 +/- 0.42 0.002% * 0.0532% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 24.14 +/- 1.55 0.000% * 0.1599% (0.13 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.745, support = 6.25, residual support = 228.7: HN LEU 63 - QD1 LEU 63 3.58 +/- 0.30 56.957% * 68.6578% (0.76 6.55 243.37) = 93.744% kept QE PHE 60 - QD1 LEU 63 4.09 +/- 0.94 37.183% * 4.4402% (0.20 1.63 11.82) = 3.958% kept HD21 ASN 28 - QD1 LEU 73 5.66 +/- 0.28 3.821% * 25.0456% (0.92 1.98 3.21) = 2.294% kept QE PHE 60 - QD1 LEU 73 6.87 +/- 0.68 1.268% * 0.0543% (0.20 0.02 1.20) = 0.002% HN ILE 56 - QD1 LEU 63 8.71 +/- 0.49 0.280% * 0.1776% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 9.00 +/- 0.40 0.241% * 0.0763% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.62 +/- 0.40 0.031% * 0.2098% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 14.97 +/- 0.64 0.011% * 0.2534% (0.92 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 11.83 +/- 0.46 0.045% * 0.0513% (0.19 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.07 +/- 0.76 0.010% * 0.1776% (0.65 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 73 16.82 +/- 1.68 0.007% * 0.2098% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 14.50 +/- 1.69 0.016% * 0.0763% (0.28 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 10.62 +/- 1.35 0.089% * 0.0133% (0.05 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 15.70 +/- 0.67 0.009% * 0.0763% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 19.98 +/- 2.34 0.002% * 0.2098% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 15.88 +/- 0.87 0.008% * 0.0620% (0.23 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 18.86 +/- 1.11 0.003% * 0.0763% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.08 +/- 0.22 0.011% * 0.0187% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 17.59 +/- 0.40 0.004% * 0.0435% (0.16 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 22.63 +/- 3.61 0.001% * 0.0513% (0.19 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 23.77 +/- 1.99 0.001% * 0.0187% (0.07 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.03 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 20.4: O HN ALA 64 - HA ALA 64 2.85 +/- 0.02 100.000% *100.0000% (0.97 4.23 20.42) = 100.000% kept Distance limit 3.44 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 = 0.661, support = 2.66, residual support = 38.5: T HZ PHE 72 - HA ALA 64 2.66 +/- 0.45 76.865% * 39.4733% (0.57 10.00 2.47 38.48) = 68.444% kept T QD PHE 72 - HA ALA 64 3.41 +/- 0.30 23.130% * 60.4788% (0.87 10.00 3.08 38.48) = 31.556% kept QE PHE 45 - HA ALA 64 13.10 +/- 0.56 0.005% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.18, residual support = 4.45: HN LEU 67 - HA ALA 64 3.24 +/- 0.40 99.435% * 92.5887% (0.87 1.18 4.45) = 99.989% kept QE PHE 95 - HA ALA 64 9.44 +/- 1.39 0.514% * 1.7780% (0.98 0.02 0.02) = 0.010% HE3 TRP 27 - HA ALA 64 13.23 +/- 0.93 0.027% * 1.0270% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 15.52 +/- 0.50 0.010% * 1.1734% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.55 +/- 0.50 0.005% * 1.7979% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 16.96 +/- 0.77 0.007% * 0.6808% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 23.37 +/- 1.21 0.001% * 0.9543% (0.53 0.02 0.02) = 0.000% Distance limit 3.94 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 = 2.18, residual support = 8.4: QG2 VAL 18 - QB ALA 64 2.74 +/- 0.61 97.315% * 95.3944% (0.84 2.18 8.40) = 99.986% kept QD2 LEU 73 - QB ALA 64 6.35 +/- 0.17 1.076% * 0.3930% (0.38 0.02 0.14) = 0.005% QD1 ILE 19 - QB ALA 64 7.04 +/- 0.64 0.886% * 0.3930% (0.38 0.02 0.02) = 0.004% QG1 VAL 43 - QB ALA 64 8.15 +/- 0.37 0.236% * 1.0263% (0.98 0.02 0.02) = 0.003% QG2 THR 46 - QB ALA 64 8.93 +/- 0.52 0.178% * 0.7603% (0.73 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 9.43 +/- 0.42 0.095% * 1.0378% (0.99 0.02 0.02) = 0.001% QD1 ILE 56 - QB ALA 64 8.77 +/- 0.39 0.166% * 0.1834% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.31 +/- 1.04 0.021% * 0.5509% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 11.97 +/- 0.61 0.027% * 0.2611% (0.25 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 3 structures by 0.21 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.9, support = 1.17, residual support = 5.81: QB ALA 61 - QB ALA 64 4.41 +/- 0.26 51.706% * 17.5686% (0.92 1.08 6.95) = 54.087% kept HB3 LEU 67 - QB ALA 64 5.32 +/- 0.72 20.498% * 22.0874% (0.99 1.27 4.45) = 26.957% kept QG LYS+ 66 - QB ALA 64 6.27 +/- 0.54 6.862% * 20.8033% (0.98 1.21 7.02) = 8.500% kept HG LEU 67 - QB ALA 64 5.96 +/- 0.90 12.131% * 7.7645% (0.28 1.59 4.45) = 5.608% kept HG12 ILE 19 - QB ALA 64 6.65 +/- 0.76 5.685% * 9.1928% (0.65 0.81 0.02) = 3.112% kept HG LEU 73 - QB ALA 64 8.17 +/- 0.38 1.352% * 21.3855% (0.87 1.40 0.14) = 1.722% kept HG LEU 40 - QB ALA 64 8.62 +/- 0.87 1.127% * 0.1319% (0.38 0.02 0.02) = 0.009% QB ALA 110 - QB ALA 64 11.48 +/- 0.51 0.167% * 0.2552% (0.73 0.02 0.02) = 0.003% HB3 LEU 115 - QB ALA 64 10.43 +/- 0.55 0.304% * 0.1319% (0.38 0.02 0.02) = 0.002% HD3 LYS+ 121 - QB ALA 64 13.04 +/- 1.77 0.121% * 0.0542% (0.15 0.02 0.02) = 0.000% HG LEU 80 - QB ALA 64 16.89 +/- 1.93 0.019% * 0.2685% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.20 +/- 0.80 0.015% * 0.2685% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 17.73 +/- 1.45 0.013% * 0.0876% (0.25 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.22 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.916, support = 1.93, residual support = 4.58: HB3 LEU 67 - HA ALA 64 4.00 +/- 0.84 63.660% * 40.2125% (0.99 1.96 4.45) = 84.718% kept HG LEU 67 - HA ALA 64 4.90 +/- 0.85 28.388% * 11.0693% (0.28 1.92 4.45) = 10.399% kept QG LYS+ 66 - HA ALA 64 6.57 +/- 0.50 3.318% * 32.7074% (0.98 1.61 7.02) = 3.591% kept QB ALA 61 - HA ALA 64 6.82 +/- 0.24 2.764% * 13.9718% (0.92 0.73 6.95) = 1.278% kept HG12 ILE 19 - HA ALA 64 9.03 +/- 1.05 0.678% * 0.2679% (0.65 0.02 0.02) = 0.006% HG LEU 40 - HA ALA 64 8.72 +/- 0.87 0.785% * 0.1554% (0.38 0.02 0.02) = 0.004% HG LEU 73 - HA ALA 64 10.40 +/- 0.52 0.227% * 0.3593% (0.87 0.02 0.14) = 0.003% HB3 LEU 115 - HA ALA 64 12.70 +/- 0.76 0.076% * 0.1554% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 14.68 +/- 0.59 0.029% * 0.3007% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 14.25 +/- 2.20 0.063% * 0.0639% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.15 +/- 0.95 0.006% * 0.3165% (0.76 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 21.56 +/- 2.64 0.003% * 0.3165% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 22.67 +/- 2.02 0.002% * 0.1033% (0.25 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.04 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.48, residual support = 38.5: T HB3 PHE 72 - QB ALA 64 3.25 +/- 0.35 96.142% * 99.3598% (0.76 10.00 2.48 38.48) = 99.996% kept HB2 ASP- 44 - QB ALA 64 6.17 +/- 0.39 2.448% * 0.1128% (0.87 1.00 0.02 0.02) = 0.003% QG GLU- 15 - QB ALA 64 7.55 +/- 0.68 0.914% * 0.1230% (0.95 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 9.62 +/- 0.92 0.202% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 9.03 +/- 0.89 0.269% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 15.51 +/- 1.14 0.011% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 19.26 +/- 0.74 0.003% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.85 +/- 0.89 0.006% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 17.15 +/- 0.77 0.005% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 6.95: T HA ALA 61 - QB ALA 64 3.19 +/- 0.33 98.875% * 99.8142% (1.00 10.00 2.43 6.95) = 99.999% kept HD2 PRO 68 - QB ALA 64 7.24 +/- 0.24 0.870% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.29 +/- 0.33 0.176% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 11.23 +/- 0.26 0.060% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 13.89 +/- 0.67 0.018% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.74, residual support = 8.4: HA VAL 18 - QB ALA 64 3.38 +/- 0.37 98.170% * 92.4907% (0.90 1.74 8.40) = 99.990% kept HA VAL 70 - QB ALA 64 6.95 +/- 0.49 1.674% * 0.4881% (0.41 0.02 0.02) = 0.009% HA GLN 116 - QB ALA 64 11.68 +/- 0.51 0.074% * 0.4881% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.83 +/- 0.62 0.024% * 0.8622% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.26 +/- 0.68 0.014% * 1.1232% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.34 +/- 0.49 0.013% * 1.0300% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.24 +/- 0.53 0.014% * 0.8622% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.04 +/- 0.54 0.015% * 0.6247% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 21.20 +/- 0.98 0.002% * 1.1232% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 23.76 +/- 0.54 0.001% * 0.9074% (0.76 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.06 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 1.22: T HA GLN 17 - QB ALA 64 3.64 +/- 0.34 98.373% * 94.1706% (0.49 10.00 1.22 1.22) = 99.955% kept T HA VAL 42 - QB ALA 64 7.89 +/- 0.51 1.279% * 3.1002% (0.98 10.00 0.02 0.02) = 0.043% T HA PHE 55 - QB ALA 64 12.30 +/- 0.30 0.076% * 2.1726% (0.69 10.00 0.02 0.02) = 0.002% HA THR 46 - QB ALA 64 10.95 +/- 0.56 0.165% * 0.1300% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 12.58 +/- 0.52 0.071% * 0.1187% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.54 +/- 0.88 0.030% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 19.90 +/- 0.72 0.005% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 8.4: HN VAL 18 - QB ALA 64 3.56 +/- 0.35 99.923% * 99.5979% (1.00 2.25 8.40) = 100.000% kept HN SER 13 - QB ALA 64 13.10 +/- 0.86 0.052% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.40 +/- 0.44 0.026% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.03 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.862, support = 4.89, residual support = 38.5: T QD PHE 72 - QB ALA 64 2.56 +/- 0.29 89.005% * 86.0314% (0.87 10.00 4.89 38.48) = 98.047% kept HZ PHE 72 - QB ALA 64 3.74 +/- 0.40 10.971% * 13.9005% (0.57 1.00 4.95 38.48) = 1.953% kept QE PHE 45 - QB ALA 64 10.31 +/- 0.46 0.024% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 20.4: O HN ALA 64 - QB ALA 64 2.06 +/- 0.08 100.000% *100.0000% (0.57 4.23 20.42) = 100.000% kept Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 163.3: O HN LYS+ 65 - HA LYS+ 65 2.81 +/- 0.05 99.995% * 99.9629% (0.71 6.08 163.32) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.69 +/- 0.72 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.827, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 7.63 +/- 0.82 61.861% * 34.8898% (0.87 0.02 0.02) = 94.246% kept HN SER 117 - HA LYS+ 121 8.35 +/- 0.29 37.433% * 3.1809% (0.08 0.02 0.02) = 5.199% kept HN SER 117 - HA LYS+ 65 17.88 +/- 0.49 0.389% * 28.1870% (0.71 0.02 0.02) = 0.479% HN GLY 16 - HA LYS+ 121 18.93 +/- 0.78 0.281% * 3.9373% (0.10 0.02 0.02) = 0.048% HN SER 82 - HA LYS+ 65 28.87 +/- 0.61 0.022% * 26.7825% (0.67 0.02 0.02) = 0.025% HN SER 82 - HA LYS+ 121 31.57 +/- 1.88 0.014% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.35 A violated in 20 structures by 3.65 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.73, residual support = 27.8: HN LYS+ 65 - QB ALA 64 2.67 +/- 0.23 100.000% *100.0000% (0.31 4.73 27.84) = 100.000% kept Distance limit 3.23 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 = 3.97, residual support = 38.5: QE PHE 72 - HA ALA 64 2.43 +/- 0.30 99.999% * 99.3284% (0.65 3.97 38.48) = 100.000% kept HD22 ASN 28 - HA ALA 64 17.72 +/- 0.69 0.001% * 0.6716% (0.87 0.02 0.02) = 0.000% Distance limit 3.38 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 = 3.77: HA ASP- 62 - QB LYS+ 65 2.17 +/- 0.32 99.998% * 97.8096% (0.80 1.77 3.77) = 100.000% kept HA SER 117 - QB LYS+ 65 14.64 +/- 0.54 0.001% * 0.3067% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.21 +/- 0.58 0.000% * 0.7799% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 27.98 +/- 0.57 0.000% * 0.8912% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.05 +/- 0.49 0.000% * 0.2126% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 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 = 6.88, residual support = 163.3: O HN LYS+ 65 - QB LYS+ 65 2.19 +/- 0.08 100.000% *100.0000% (0.76 6.88 163.32) = 100.000% kept Distance limit 2.77 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 = 6.15, residual support = 29.6: HN LYS+ 66 - QB LYS+ 65 3.01 +/- 0.23 99.484% * 98.7504% (0.53 6.15 29.57) = 99.998% kept QD PHE 60 - QB LYS+ 65 7.86 +/- 0.33 0.374% * 0.5893% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QB LYS+ 65 9.11 +/- 0.32 0.142% * 0.0826% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 24.41 +/- 0.81 0.000% * 0.5777% (0.95 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.13 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.41, residual support = 163.3: HN LYS+ 65 - HG2 LYS+ 65 3.00 +/- 0.45 100.000% *100.0000% (0.31 5.41 163.32) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.862, support = 5.26, residual support = 160.4: O T HA LYS+ 65 - HG3 LYS+ 65 2.90 +/- 0.61 96.645% * 57.2471% (0.87 10.00 5.27 163.32) = 98.043% kept T HA GLN 32 - HG3 LYS+ 33 6.33 +/- 0.79 2.821% * 39.1477% (0.59 10.00 4.48 13.25) = 1.957% kept HA2 GLY 16 - HG3 LYS+ 65 8.03 +/- 1.45 0.315% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.72 +/- 1.71 0.017% * 0.3689% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.13 +/- 1.25 0.004% * 0.4944% (0.75 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 11.45 +/- 0.32 0.042% * 0.0375% (0.06 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 13.13 +/- 1.24 0.018% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 14.77 +/- 1.51 0.009% * 0.0727% (0.11 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.64 +/- 0.46 0.002% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 10.62 +/- 0.58 0.079% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.98 +/- 1.11 0.002% * 0.1903% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.53 +/- 0.87 0.011% * 0.0296% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.54 +/- 0.76 0.003% * 0.0893% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.63 +/- 0.44 0.001% * 0.2403% (0.36 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.31 +/- 0.94 0.001% * 0.4533% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 23.80 +/- 1.03 0.000% * 0.4659% (0.71 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.58 +/- 1.15 0.002% * 0.0572% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.72 +/- 0.29 0.009% * 0.0124% (0.19 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 22.28 +/- 1.20 0.001% * 0.0771% (0.12 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.17 +/- 1.48 0.002% * 0.0271% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 19.06 +/- 1.50 0.002% * 0.0241% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.12 +/- 1.31 0.002% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 23.21 +/- 1.46 0.001% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.20 +/- 1.02 0.002% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.23 +/- 1.39 0.002% * 0.0094% (0.14 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 22.11 +/- 2.41 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.47 +/- 0.94 0.001% * 0.0222% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 23.47 +/- 1.42 0.001% * 0.0256% (0.39 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 20.45 +/- 0.87 0.001% * 0.0100% (0.15 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 27.13 +/- 2.73 0.000% * 0.0456% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 27.79 +/- 1.10 0.000% * 0.0494% (0.75 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 28.90 +/- 1.09 0.000% * 0.0528% (0.80 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.59 +/- 1.42 0.000% * 0.0234% (0.36 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 23.81 +/- 1.51 0.000% * 0.0179% (0.27 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 28.07 +/- 3.52 0.000% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.38 +/- 1.34 0.000% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 23.19 +/- 0.51 0.001% * 0.0114% (0.17 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.10 +/- 1.52 0.000% * 0.0466% (0.71 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.51 +/- 0.64 0.001% * 0.0069% (0.10 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 31.71 +/- 1.30 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 32.28 +/- 2.20 0.000% * 0.0369% (0.56 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 31.95 +/- 2.47 0.000% * 0.0347% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.94 +/- 1.30 0.000% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 28.62 +/- 1.25 0.000% * 0.0134% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.77, residual support = 19.3: HN ASP- 105 - HG3 LYS+ 106 4.08 +/- 0.08 97.457% * 91.3967% (0.34 2.77 19.35) = 99.964% kept HN ASP- 105 - HG3 LYS+ 102 8.72 +/- 1.57 2.468% * 1.2814% (0.65 0.02 0.02) = 0.035% HN ASP- 105 - HG3 LYS+ 33 17.66 +/- 0.62 0.015% * 1.3597% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.21 +/- 0.50 0.009% * 1.5746% (0.80 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 15.82 +/- 1.14 0.033% * 0.3034% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 106 23.16 +/- 2.26 0.003% * 0.4672% (0.24 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.47 +/- 0.44 0.012% * 0.1273% (0.06 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 31.09 +/- 3.08 0.001% * 0.9060% (0.46 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 32.48 +/- 1.05 0.000% * 1.1133% (0.57 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 32.27 +/- 2.36 0.000% * 0.9614% (0.49 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 27.36 +/- 0.70 0.001% * 0.2620% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 27.89 +/- 1.62 0.001% * 0.2469% (0.13 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.05 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.09, residual support = 112.7: O HN LYS+ 66 - HA LYS+ 66 2.90 +/- 0.05 99.911% * 98.4958% (0.53 5.09 112.67) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.79 +/- 0.21 0.038% * 0.7094% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 10.50 +/- 0.84 0.050% * 0.0995% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 30.18 +/- 0.74 0.000% * 0.6953% (0.95 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.02, residual support = 112.7: O HN LYS+ 66 - QB LYS+ 66 2.37 +/- 0.13 99.807% * 98.4739% (0.53 5.02 112.67) = 99.999% kept QD PHE 60 - QB LYS+ 66 8.53 +/- 0.37 0.048% * 0.7197% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 7.41 +/- 0.92 0.145% * 0.1009% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 26.10 +/- 0.79 0.000% * 0.7055% (0.95 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.52, support = 4.53, residual support = 111.4: HN LYS+ 66 - QG LYS+ 66 3.06 +/- 0.58 78.379% * 93.6869% (0.53 4.55 112.67) = 98.745% kept HN LYS+ 66 - HG LEU 67 4.99 +/- 1.24 20.301% * 4.5889% (0.04 2.90 10.70) = 1.253% kept QD PHE 60 - QG LYS+ 66 9.20 +/- 0.67 0.104% * 0.7550% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 8.05 +/- 1.12 0.546% * 0.1059% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HG LEU 67 9.30 +/- 0.72 0.152% * 0.0581% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 8.89 +/- 1.49 0.516% * 0.0082% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 26.70 +/- 1.08 0.000% * 0.7401% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 27.87 +/- 0.86 0.000% * 0.0570% (0.07 0.02 0.02) = 0.000% Distance limit 3.81 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 = 5.02, residual support = 112.7: HN LYS+ 66 - QD LYS+ 66 3.52 +/- 0.75 88.945% * 98.2388% (0.53 5.02 112.67) = 99.996% kept QD PHE 60 - QD LYS+ 66 9.77 +/- 1.00 0.215% * 0.7183% (0.97 0.02 0.02) = 0.002% QE PHE 59 - HD2 LYS+ 121 5.93 +/- 0.90 9.989% * 0.0125% (0.02 0.02 0.02) = 0.001% QE PHE 59 - QD LYS+ 66 8.92 +/- 1.25 0.534% * 0.1007% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HD2 LYS+ 121 10.96 +/- 1.73 0.224% * 0.0893% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 12.95 +/- 1.87 0.092% * 0.0487% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 27.21 +/- 1.33 0.001% * 0.7041% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 28.21 +/- 1.98 0.001% * 0.0876% (0.12 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.471, support = 3.01, residual support = 60.7: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 90.615% * 75.2120% (0.47 10.00 2.95 60.72) = 97.085% kept O HG LEU 67 - HB2 LEU 67 2.62 +/- 0.23 9.294% * 22.0142% (0.53 1.00 5.22 60.72) = 2.915% kept T HG LEU 40 - HB2 LEU 67 7.04 +/- 1.17 0.036% * 0.9711% (0.61 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - HB2 LEU 67 6.45 +/- 0.48 0.041% * 0.0971% (0.61 1.00 0.02 10.70) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.34 +/- 0.84 0.001% * 0.9711% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.84 +/- 0.78 0.006% * 0.0566% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 11.51 +/- 0.71 0.001% * 0.1122% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.54 +/- 1.21 0.000% * 0.3233% (0.20 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 10.76 +/- 1.28 0.002% * 0.0259% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.00 +/- 0.59 0.002% * 0.0323% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 17.36 +/- 1.20 0.000% * 0.1160% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 15.89 +/- 0.65 0.000% * 0.0323% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 23.18 +/- 2.85 0.000% * 0.0359% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 60.7: O T QD1 LEU 67 - HB2 LEU 67 2.26 +/- 0.20 99.705% * 98.6993% (0.70 10.00 3.31 60.72) = 99.998% kept T QD2 LEU 40 - HB2 LEU 67 6.85 +/- 0.77 0.204% * 1.0025% (0.71 10.00 0.02 0.02) = 0.002% QD2 LEU 71 - HB2 LEU 67 7.57 +/- 0.49 0.083% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 13.28 +/- 0.79 0.003% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.59 +/- 0.91 0.002% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 13.70 +/- 0.85 0.002% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 17.10 +/- 1.05 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 60.7: HA LEU 67 - QD2 LEU 67 2.42 +/- 0.42 99.999% * 98.8214% (0.53 2.76 60.72) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.85 +/- 0.79 0.001% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.05 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.43, residual support = 60.7: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.01 98.076% * 83.9595% (0.73 1.00 3.43 60.72) = 99.935% kept T HG LEU 40 - QD1 LEU 67 5.29 +/- 1.52 1.187% * 4.0849% (0.61 10.00 0.02 0.02) = 0.059% HB3 LEU 40 - QD1 LEU 67 5.46 +/- 1.22 0.642% * 0.6217% (0.92 1.00 0.02 0.02) = 0.005% T HG LEU 115 - QD1 LEU 67 11.00 +/- 1.64 0.007% * 6.7348% (1.00 10.00 0.02 0.02) = 0.001% QB ALA 120 - QD1 LEU 67 7.99 +/- 1.66 0.050% * 0.6735% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.88 +/- 1.27 0.009% * 2.0787% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 9.75 +/- 1.00 0.013% * 1.1795% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 9.95 +/- 1.41 0.012% * 0.4085% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 13.50 +/- 1.47 0.002% * 0.1679% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.87 +/- 1.09 0.002% * 0.0911% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.31, residual support = 60.7: O T HB2 LEU 67 - QD1 LEU 67 2.26 +/- 0.20 99.575% * 98.3333% (0.31 10.00 3.31 60.72) = 99.999% kept HG2 PRO 68 - QD1 LEU 67 7.41 +/- 0.20 0.091% * 0.2941% (0.92 1.00 0.02 17.81) = 0.000% QB GLU- 15 - QD1 LEU 67 8.73 +/- 1.82 0.179% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 67 9.92 +/- 1.57 0.036% * 0.2764% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.96 +/- 2.06 0.094% * 0.0886% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 11.47 +/- 1.49 0.009% * 0.2551% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 11.26 +/- 1.42 0.010% * 0.2188% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.49 +/- 0.78 0.004% * 0.2313% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 14.80 +/- 1.50 0.002% * 0.0709% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.66 +/- 1.19 0.000% * 0.1428% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.38, residual support = 60.7: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.02 94.618% * 94.2070% (0.87 1.00 2.38 60.72) = 99.930% kept T QD1 LEU 40 - HG LEU 67 5.43 +/- 1.42 1.099% * 5.5377% (0.61 10.00 0.02 0.02) = 0.068% QD2 LEU 67 - QG LYS+ 66 4.76 +/- 1.28 2.884% * 0.0610% (0.07 1.00 0.02 10.70) = 0.002% QG2 ILE 119 - QG LYS+ 66 4.95 +/- 1.03 1.297% * 0.0108% (0.01 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG LEU 67 7.82 +/- 1.69 0.080% * 0.1409% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.75 +/- 0.66 0.021% * 0.0426% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.258, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 6.50 +/- 1.73 98.346% * 12.0360% (0.22 0.02 0.02) = 94.284% kept QG2 ILE 89 - QD1 LEU 67 17.11 +/- 0.56 0.773% * 52.9912% (0.98 0.02 0.02) = 3.263% kept QG1 VAL 83 - QD1 LEU 67 17.38 +/- 1.93 0.881% * 34.9728% (0.65 0.02 0.02) = 2.453% kept Distance limit 3.05 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 3.87, residual support = 35.4: T HZ PHE 72 - QD1 LEU 67 2.52 +/- 0.59 85.385% * 75.7718% (0.97 10.00 4.00 35.44) = 94.820% kept T QD PHE 72 - QD1 LEU 67 4.44 +/- 0.82 14.600% * 24.2087% (0.41 10.00 1.50 35.44) = 5.180% kept QE PHE 45 - QD1 LEU 67 11.29 +/- 0.42 0.015% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 4.1, residual support = 35.4: QE PHE 72 - QD1 LEU 67 2.82 +/- 0.27 99.699% * 99.2704% (0.80 4.10 35.44) = 99.999% kept QD PHE 95 - QD1 LEU 67 7.97 +/- 0.85 0.297% * 0.1868% (0.31 0.02 0.02) = 0.001% HN ALA 47 - QD1 LEU 67 15.82 +/- 0.70 0.004% * 0.5428% (0.90 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.515, support = 0.0196, residual support = 0.0196: T HA LEU 115 - HG LEU 67 13.23 +/- 1.74 9.789% * 15.7849% (0.20 10.00 0.02 0.02) = 39.395% kept HA ALA 124 - HG LEU 67 11.40 +/- 1.80 21.569% * 6.6623% (0.84 1.00 0.02 0.02) = 36.635% kept T HA ARG+ 54 - HG LEU 67 19.01 +/- 1.37 0.996% * 57.9196% (0.73 10.00 0.02 0.02) = 14.707% kept HA ALA 124 - QG LYS+ 66 10.11 +/- 1.30 40.598% * 0.5129% (0.06 1.00 0.02 0.02) = 5.308% kept HA GLU- 36 - HG LEU 67 18.78 +/- 1.45 1.132% * 7.5452% (0.95 1.00 0.02 0.02) = 2.178% kept HA LEU 115 - QG LYS+ 66 11.58 +/- 1.09 19.598% * 0.1215% (0.02 1.00 0.02 0.02) = 0.607% HA ARG+ 54 - QG LYS+ 66 14.85 +/- 0.80 4.346% * 0.4459% (0.06 1.00 0.02 0.02) = 0.494% HA ASN 28 - HG LEU 67 19.14 +/- 0.91 0.929% * 1.7758% (0.22 1.00 0.02 0.02) = 0.420% HA LYS+ 81 - HG LEU 67 28.50 +/- 0.97 0.081% * 7.9057% (0.99 1.00 0.02 0.02) = 0.164% HA GLU- 36 - QG LYS+ 66 22.03 +/- 0.76 0.392% * 0.5808% (0.07 1.00 0.02 0.02) = 0.058% HA LYS+ 81 - QG LYS+ 66 26.94 +/- 1.19 0.116% * 0.6086% (0.08 1.00 0.02 0.02) = 0.018% HA ASN 28 - QG LYS+ 66 21.46 +/- 0.60 0.452% * 0.1367% (0.02 1.00 0.02 0.02) = 0.016% Distance limit 3.84 A violated in 20 structures by 5.17 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 4.04, residual support = 60.7: O HA LEU 67 - HG LEU 67 3.07 +/- 0.37 97.085% * 96.7365% (0.15 4.04 60.72) = 99.999% kept HA LEU 67 - QG LYS+ 66 5.86 +/- 0.33 2.912% * 0.0369% (0.01 0.02 10.70) = 0.001% HA ASP- 76 - HG LEU 67 20.53 +/- 0.97 0.002% * 2.9960% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 19.39 +/- 0.80 0.002% * 0.2306% (0.07 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.319, support = 0.0198, residual support = 0.0198: QD PHE 60 - HG LEU 67 9.30 +/- 0.72 30.140% * 5.4059% (0.18 0.02 0.02) = 40.827% kept QE PHE 95 - HG LEU 67 11.30 +/- 1.75 12.233% * 11.5851% (0.38 0.02 0.02) = 35.511% kept HE3 TRP 27 - HG LEU 67 16.02 +/- 1.02 1.193% * 26.7757% (0.87 0.02 0.02) = 8.007% kept QD PHE 55 - HG LEU 67 16.98 +/- 1.22 0.838% * 24.7171% (0.80 0.02 0.02) = 5.187% kept QE PHE 95 - QG LYS+ 66 10.27 +/- 1.09 17.199% * 0.8918% (0.03 0.02 0.02) = 3.843% kept QD PHE 60 - QG LYS+ 66 9.20 +/- 0.67 32.928% * 0.4162% (0.01 0.02 0.02) = 3.434% kept QD PHE 55 - QG LYS+ 66 12.95 +/- 0.96 4.365% * 1.9027% (0.06 0.02 0.02) = 2.081% kept HN THR 23 - HG LEU 67 21.16 +/- 1.18 0.231% * 10.5293% (0.34 0.02 0.02) = 0.610% HE3 TRP 27 - QG LYS+ 66 17.85 +/- 0.90 0.594% * 2.0612% (0.07 0.02 0.02) = 0.307% HN LYS+ 81 - HG LEU 67 27.87 +/- 0.86 0.041% * 13.8391% (0.45 0.02 0.02) = 0.140% HN THR 23 - QG LYS+ 66 21.61 +/- 0.73 0.185% * 0.8106% (0.03 0.02 0.02) = 0.037% HN LYS+ 81 - QG LYS+ 66 26.70 +/- 1.08 0.052% * 1.0653% (0.03 0.02 0.02) = 0.014% Distance limit 3.64 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.95, residual support = 60.7: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.945% * 95.9469% (0.29 10.00 2.95 60.72) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.55 +/- 0.32 0.039% * 0.2870% (0.87 1.00 0.02 17.81) = 0.000% T HB ILE 19 - HB3 LEU 67 11.55 +/- 1.14 0.002% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 8.77 +/- 1.19 0.012% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 11.11 +/- 1.05 0.002% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 15.63 +/- 0.89 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.48 +/- 0.97 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.19 +/- 0.83 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 19.83 +/- 0.93 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.71 +/- 1.15 0.000% * 0.1394% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 19.80 +/- 0.99 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.54 A violated in 20 structures by 16.26 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.77, residual support = 60.7: O HN LEU 67 - HB3 LEU 67 3.44 +/- 0.55 99.810% * 97.7087% (0.54 4.77 60.72) = 100.000% kept QE PHE 95 - HB3 LEU 67 11.27 +/- 1.59 0.173% * 0.1433% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 17.79 +/- 1.41 0.009% * 0.6280% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 19.76 +/- 1.17 0.004% * 0.7096% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 19.92 +/- 1.12 0.004% * 0.1612% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 26.63 +/- 1.48 0.001% * 0.6493% (0.85 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.04, residual support = 60.7: O HA LEU 67 - HB2 LEU 67 2.85 +/- 0.18 99.999% * 99.3506% (0.38 5.04 60.72) = 100.000% kept HA ASP- 76 - HB2 LEU 67 19.08 +/- 0.71 0.001% * 0.6494% (0.63 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 3.05, residual support = 35.4: QE PHE 72 - HB2 LEU 67 2.76 +/- 0.47 99.952% * 99.0224% (0.58 3.05 35.44) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.59 +/- 0.92 0.047% * 0.2503% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.31 +/- 0.87 0.001% * 0.7273% (0.65 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.05, residual support = 60.7: O HN LEU 67 - HB2 LEU 67 2.87 +/- 0.41 99.909% * 98.4469% (0.70 5.05 60.72) = 100.000% kept QE PHE 95 - HB2 LEU 67 10.63 +/- 1.62 0.072% * 0.2451% (0.44 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 14.36 +/- 1.11 0.010% * 0.0708% (0.13 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.18 +/- 1.58 0.003% * 0.1661% (0.30 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 19.22 +/- 0.83 0.001% * 0.3375% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.46 +/- 0.73 0.001% * 0.2614% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 16.78 +/- 0.61 0.003% * 0.0900% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 25.81 +/- 1.53 0.000% * 0.3822% (0.69 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.05 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.4: T HZ PHE 72 - HB2 LEU 67 2.56 +/- 0.48 99.997% * 99.9822% (0.63 10.00 2.96 35.44) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 15.91 +/- 0.85 0.003% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.566, support = 3.95, residual support = 65.3: O T HA VAL 24 - HB VAL 24 2.44 +/- 0.21 93.339% * 93.5164% (0.57 10.00 3.97 65.58) = 99.614% kept O HD2 PRO 68 - HB2 PRO 68 3.85 +/- 0.00 6.655% * 5.0845% (0.11 1.00 5.47 35.41) = 0.386% HA LYS+ 38 - HB2 PRO 68 14.06 +/- 2.27 0.006% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 22.79 +/- 1.10 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.05 +/- 1.56 0.000% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 24.46 +/- 1.69 0.000% * 0.0152% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 3.3, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.986% * 98.0584% (0.63 10.00 3.30 65.58) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.25 +/- 1.13 0.006% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.65 +/- 1.38 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 10.95 +/- 0.29 0.005% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 15.27 +/- 1.12 0.001% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 16.39 +/- 1.42 0.001% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.75 +/- 0.55 0.000% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 14.78 +/- 1.18 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.93 +/- 0.81 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 23.35 +/- 1.38 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 22.71 +/- 1.61 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 25.76 +/- 1.89 0.000% * 0.1041% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.339, support = 5.96, residual support = 31.5: O HN ASN 69 - HB2 PRO 68 3.66 +/- 0.50 57.289% * 39.5932% (0.34 6.20 29.68) = 62.059% kept HN GLU- 25 - HB VAL 24 3.98 +/- 0.38 38.477% * 33.2939% (0.31 5.86 36.38) = 35.049% kept HN ASN 28 - HB VAL 24 6.07 +/- 0.49 4.019% * 26.2947% (0.66 2.15 13.01) = 2.891% kept HN ASP- 44 - HB VAL 24 10.30 +/- 1.30 0.203% * 0.1233% (0.33 0.02 0.02) = 0.001% HN ASP- 44 - HB2 PRO 68 16.52 +/- 0.55 0.008% * 0.1513% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.59 +/- 0.64 0.001% * 0.3000% (0.81 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 22.79 +/- 1.59 0.001% * 0.1041% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.20 +/- 0.86 0.001% * 0.1394% (0.37 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.15 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.53 +/- 0.31 100.000% * 99.4783% (0.33 4.68 65.58) = 100.000% kept HN VAL 24 - HB2 PRO 68 24.95 +/- 1.17 0.000% * 0.5217% (0.41 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.13, residual support = 35.4: O HD3 PRO 68 - HG2 PRO 68 2.45 +/- 0.26 99.998% * 96.9585% (0.57 3.13 35.41) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 16.28 +/- 0.77 0.001% * 0.3614% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.82 +/- 0.59 0.000% * 0.5674% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 22.94 +/- 1.05 0.000% * 0.7278% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.47 +/- 1.74 0.000% * 0.7408% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 26.25 +/- 0.68 0.000% * 0.6441% (0.60 0.02 0.02) = 0.000% Distance limit 3.57 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 = 3.02, residual support = 35.4: O HD2 PRO 68 - HG2 PRO 68 2.73 +/- 0.25 99.974% * 98.8234% (0.63 3.02 35.41) = 100.000% kept HA ALA 61 - HG2 PRO 68 12.04 +/- 0.96 0.019% * 0.5416% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 15.34 +/- 2.27 0.006% * 0.1093% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 18.37 +/- 0.70 0.001% * 0.0959% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 23.90 +/- 1.12 0.000% * 0.4298% (0.42 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.525, support = 4.72, residual support = 102.3: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.83 +/- 0.17 44.200% * 51.7940% (0.27 10.00 4.77 160.87) = 53.477% kept O HD3 PRO 68 - HG3 PRO 68 2.76 +/- 0.26 50.955% * 38.5036% (0.84 1.00 4.74 35.41) = 45.829% kept QB PHE 55 - HG2 ARG+ 54 5.93 +/- 1.11 4.243% * 6.9941% (0.20 1.00 3.53 2.54) = 0.693% HB3 CYS 53 - HG2 ARG+ 54 6.13 +/- 0.62 0.562% * 0.0509% (0.26 1.00 0.02 29.53) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.91 +/- 0.75 0.027% * 0.0450% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.03 +/- 0.67 0.012% * 0.0253% (0.13 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.20 +/- 1.43 0.000% * 1.9410% (1.00 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.78 +/- 0.72 0.001% * 0.0947% (0.49 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.38 +/- 0.42 0.000% * 0.1487% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.47 +/- 0.83 0.000% * 0.1907% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.69 +/- 0.65 0.000% * 0.1687% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.52 +/- 0.81 0.000% * 0.0434% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 35.4: O HD2 PRO 68 - HG3 PRO 68 2.44 +/- 0.25 99.794% * 98.1121% (0.92 1.00 4.63 35.41) = 100.000% kept HD3 PRO 58 - HG2 ARG+ 54 7.59 +/- 0.69 0.187% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 14.69 +/- 2.20 0.004% * 0.7089% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG3 PRO 68 12.66 +/- 0.50 0.006% * 0.3511% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 12.40 +/- 1.00 0.008% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 23.93 +/- 1.03 0.000% * 0.2787% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 19.00 +/- 0.42 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 21.55 +/- 1.31 0.000% * 0.0744% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.70 +/- 0.74 0.000% * 0.1132% (0.25 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 30.68 +/- 1.31 0.000% * 0.1892% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 5.1, residual support = 35.4: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.845% * 98.5022% (0.98 10.00 5.10 35.41) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.98 +/- 0.34 0.828% * 0.0070% (0.07 1.00 0.02 37.66) = 0.000% QB PHE 55 - HD3 PRO 58 4.65 +/- 0.11 0.287% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.53 +/- 0.66 0.002% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.52 +/- 0.54 0.018% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 7.79 +/- 1.07 0.019% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.09 +/- 0.77 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 25.01 +/- 0.83 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.50 +/- 0.38 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 20.03 +/- 0.45 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 22.06 +/- 0.87 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.15 +/- 1.34 0.000% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 5.1, residual support = 35.4: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.995% * 99.4504% (0.92 10.00 5.10 35.41) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.51 +/- 0.43 0.002% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.53 +/- 0.66 0.002% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.50 +/- 0.38 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 15.25 +/- 1.84 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.56 +/- 0.64 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 25.01 +/- 0.83 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 16.73 +/- 0.58 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 22.90 +/- 1.04 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.93 +/- 0.41 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.9, residual support = 17.8: O HA LEU 67 - HD3 PRO 68 2.31 +/- 0.14 99.977% * 99.1362% (0.53 4.90 17.81) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.48 +/- 0.63 0.023% * 0.1225% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.63 +/- 0.42 0.000% * 0.6671% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 23.10 +/- 0.70 0.000% * 0.0743% (0.10 0.02 0.02) = 0.000% Distance limit 3.15 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 = 17.8: O HA LEU 67 - HD2 PRO 68 2.21 +/- 0.02 99.997% * 99.1897% (0.53 4.53 17.81) = 100.000% kept HA ASP- 76 - HD3 PRO 58 13.83 +/- 0.45 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 23.07 +/- 0.66 0.000% * 0.7227% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.77 +/- 0.41 0.001% * 0.0331% (0.04 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 59.8: O HD21 ASN 69 - HB2 ASN 69 2.57 +/- 0.35 99.934% * 97.7644% (0.65 3.63 59.82) = 100.000% kept HN GLN 17 - HB2 ASN 69 9.31 +/- 0.62 0.064% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.49 +/- 0.61 0.002% * 0.2568% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 35.29 +/- 1.72 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 36.91 +/- 2.18 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 31.61 +/- 0.58 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.46, residual support = 59.8: O HN ASN 69 - HB2 ASN 69 3.34 +/- 0.38 99.960% * 99.7858% (0.97 5.46 59.82) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.52 +/- 1.00 0.037% * 0.0585% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 19.88 +/- 0.99 0.003% * 0.1558% (0.41 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 59.8: O HD21 ASN 69 - HB3 ASN 69 3.44 +/- 0.31 99.705% * 98.7942% (0.99 3.60 59.82) = 99.998% kept HN GLN 17 - HB3 ASN 69 9.35 +/- 0.55 0.294% * 0.5432% (0.98 0.02 0.02) = 0.002% HN TRP 87 - HB3 ASN 69 35.28 +/- 1.38 0.000% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 36.89 +/- 1.85 0.000% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 59.8: O HN ASN 69 - HB3 ASN 69 3.46 +/- 0.33 99.952% * 99.7637% (0.97 4.95 59.82) = 100.000% kept HN GLY 101 - HB3 ASN 69 13.30 +/- 1.07 0.044% * 0.0645% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 19.74 +/- 1.02 0.004% * 0.1718% (0.41 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.07, residual support = 59.8: HD21 ASN 69 - HA ASN 69 3.66 +/- 0.15 97.769% * 89.7867% (0.20 3.07 59.82) = 99.974% kept HN GLN 17 - HA ASN 69 7.04 +/- 0.55 2.204% * 1.0077% (0.34 0.02 0.02) = 0.025% HN ALA 61 - HA ASN 69 15.14 +/- 0.41 0.020% * 2.3656% (0.80 0.02 0.02) = 0.001% HN TRP 27 - HA ASN 69 18.47 +/- 0.82 0.006% * 1.1088% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 30.12 +/- 0.35 0.000% * 2.1453% (0.73 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 35.80 +/- 1.75 0.000% * 2.9282% (0.99 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 33.94 +/- 1.35 0.000% * 0.6577% (0.22 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.06 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 14.81 +/- 2.13 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.47 A violated in 20 structures by 11.34 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.361, support = 0.0198, residual support = 0.0198: QG2 THR 77 - HA SER 48 6.51 +/- 0.37 53.111% * 1.9923% (0.23 1.00 0.02 0.02) = 28.858% kept T QB ALA 88 - HB2 SER 82 10.81 +/- 0.36 2.632% * 37.0886% (0.42 10.00 0.02 0.02) = 26.621% kept HG2 LYS+ 99 - HA VAL 70 7.98 +/- 0.73 18.879% * 3.6274% (0.41 1.00 0.02 0.02) = 18.676% kept HG2 LYS+ 38 - HA VAL 70 10.19 +/- 2.19 12.119% * 4.6421% (0.53 1.00 0.02 0.02) = 15.342% kept T QB ALA 88 - HA SER 48 13.39 +/- 1.05 0.930% * 17.4364% (0.20 10.00 0.02 0.02) = 4.424% kept QG2 THR 77 - HB2 SER 82 10.85 +/- 1.10 2.878% * 4.2379% (0.48 1.00 0.02 0.02) = 3.326% kept QG2 THR 23 - HB2 SER 82 9.96 +/- 1.95 6.301% * 0.9519% (0.11 1.00 0.02 0.02) = 1.636% kept QG2 THR 77 - HA VAL 70 17.17 +/- 0.33 0.165% * 8.7452% (0.99 1.00 0.02 0.02) = 0.394% HB2 LEU 31 - HA VAL 70 12.70 +/- 0.69 1.058% * 1.3614% (0.15 1.00 0.02 0.02) = 0.393% QG2 THR 23 - HA SER 48 11.97 +/- 0.48 1.475% * 0.4475% (0.05 1.00 0.02 0.02) = 0.180% QG2 THR 23 - HA VAL 70 18.03 +/- 0.77 0.131% * 1.9644% (0.22 1.00 0.02 0.02) = 0.070% HB2 LEU 31 - HB2 SER 82 19.18 +/- 4.60 0.135% * 0.6597% (0.07 1.00 0.02 0.02) = 0.024% QB ALA 88 - HA VAL 70 28.01 +/- 0.62 0.008% * 7.6536% (0.87 1.00 0.02 0.02) = 0.018% HG2 LYS+ 111 - HA VAL 70 22.77 +/- 0.63 0.030% * 1.7461% (0.20 1.00 0.02 0.02) = 0.014% HG2 LYS+ 111 - HA SER 48 19.86 +/- 0.85 0.070% * 0.3978% (0.05 1.00 0.02 0.02) = 0.008% HG2 LYS+ 111 - HB2 SER 82 23.69 +/- 1.88 0.025% * 0.8462% (0.10 1.00 0.02 0.02) = 0.006% HG2 LYS+ 38 - HB2 SER 82 30.53 +/- 4.22 0.006% * 2.2495% (0.25 1.00 0.02 0.02) = 0.004% HG2 LYS+ 99 - HB2 SER 82 29.77 +/- 3.51 0.007% * 1.7578% (0.20 1.00 0.02 0.02) = 0.003% HB2 LEU 31 - HA SER 48 22.81 +/- 0.99 0.030% * 0.3102% (0.04 1.00 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA SER 48 29.50 +/- 0.75 0.006% * 0.8264% (0.09 1.00 0.02 0.02) = 0.001% HG2 LYS+ 38 - HA SER 48 31.45 +/- 2.32 0.004% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.39 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 4.99, residual support = 31.4: O HN LEU 71 - HA VAL 70 2.33 +/- 0.03 99.994% * 99.0350% (0.87 4.99 31.39) = 100.000% kept HN THR 26 - HB2 SER 82 13.82 +/- 3.26 0.004% * 0.0553% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.31 +/- 0.62 0.000% * 0.1140% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 20.81 +/- 0.39 0.000% * 0.2226% (0.49 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 18.60 +/- 0.48 0.000% * 0.0619% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 17.32 +/- 0.69 0.001% * 0.0260% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 25.31 +/- 2.63 0.000% * 0.1922% (0.42 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 22.87 +/- 0.57 0.000% * 0.0904% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.64 +/- 0.73 0.000% * 0.0507% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 26.86 +/- 1.76 0.000% * 0.1079% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.73 +/- 0.68 0.000% * 0.0141% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.31 +/- 1.49 0.000% * 0.0300% (0.07 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.979, support = 3.3, residual support = 35.8: T HZ PHE 72 - HB VAL 70 3.16 +/- 1.01 63.946% * 95.0247% (1.00 10.00 3.30 35.78) = 97.322% kept QD PHE 72 - HB VAL 70 3.77 +/- 0.60 35.029% * 4.7735% (0.31 1.00 3.25 35.78) = 2.678% kept T HZ PHE 72 - QG GLN 17 9.35 +/- 0.62 0.102% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 6.59 +/- 0.51 0.895% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.30 +/- 0.38 0.018% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.69 +/- 0.89 0.010% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 1 structures by 0.06 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.8: QE PHE 72 - HB VAL 70 2.13 +/- 0.55 99.826% * 98.5989% (0.73 3.30 35.78) = 100.000% kept QE PHE 72 - QG GLN 17 7.52 +/- 0.61 0.137% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 10.78 +/- 0.72 0.031% * 0.3090% (0.38 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 19.53 +/- 0.48 0.000% * 0.7789% (0.95 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 13.60 +/- 0.55 0.005% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 17.09 +/- 0.77 0.001% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 1 structures by 0.03 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 81.8: O HN VAL 70 - HB VAL 70 2.61 +/- 0.17 99.822% * 99.6928% (0.76 4.31 81.77) = 100.000% kept HN VAL 70 - QG GLN 17 7.78 +/- 0.64 0.177% * 0.0859% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.06 +/- 0.46 0.000% * 0.1867% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 18.71 +/- 0.93 0.001% * 0.0347% (0.06 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.86, residual support = 81.8: HN VAL 70 - QG1 VAL 70 2.80 +/- 0.41 99.992% * 98.2899% (0.28 4.86 81.77) = 100.000% kept HN THR 94 - QG1 VAL 70 14.17 +/- 0.62 0.007% * 0.5457% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.62 +/- 0.62 0.001% * 1.1644% (0.80 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 1.43, residual support = 1.34: HN VAL 42 - QG2 VAL 70 3.68 +/- 0.22 91.824% * 60.5758% (0.52 1.45 1.40) = 96.013% kept HN LEU 73 - QG2 VAL 70 5.86 +/- 0.15 5.979% * 38.1810% (0.52 0.92 0.02) = 3.940% kept HN ILE 19 - QG2 VAL 70 7.03 +/- 0.42 2.197% * 1.2432% (0.77 0.02 0.02) = 0.047% Distance limit 3.70 A violated in 0 structures by 0.06 A, kept. Peak 2860 (1.46, 0.19, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 4.01, residual support = 32.9: T HG LEU 40 - QG2 VAL 70 2.83 +/- 0.68 44.195% * 69.5263% (0.80 10.00 4.02 32.90) = 72.219% kept T HB3 LEU 40 - QG2 VAL 70 2.93 +/- 0.92 41.244% * 28.6467% (0.33 10.00 3.99 32.90) = 27.770% kept HB3 LEU 67 - QG2 VAL 70 3.44 +/- 0.46 12.023% * 0.0194% (0.22 1.00 0.02 0.34) = 0.005% HG LEU 67 - QG2 VAL 70 4.77 +/- 0.68 2.245% * 0.0691% (0.79 1.00 0.02 0.34) = 0.004% T HG LEU 73 - QG2 VAL 70 6.89 +/- 0.68 0.162% * 0.4508% (0.52 10.00 0.02 0.02) = 0.002% T HB3 LEU 115 - QG2 VAL 70 11.06 +/- 0.59 0.008% * 0.6953% (0.80 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 8.08 +/- 0.36 0.058% * 0.0312% (0.36 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 12.57 +/- 0.83 0.003% * 0.4508% (0.52 10.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 10.01 +/- 0.39 0.015% * 0.0451% (0.52 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 8.65 +/- 0.31 0.039% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.66 +/- 0.81 0.006% * 0.0533% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.579, support = 3.16, residual support = 35.8: T HZ PHE 72 - QG2 VAL 70 2.89 +/- 0.38 53.998% * 46.7974% (0.52 10.00 4.44 35.78) = 50.840% kept T QD PHE 72 - QG2 VAL 70 2.94 +/- 0.43 45.966% * 53.1587% (0.64 10.00 1.84 35.78) = 49.160% kept QE PHE 45 - QG2 VAL 70 9.56 +/- 0.31 0.036% * 0.0439% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.44, residual support = 35.8: QE PHE 72 - QG2 VAL 70 2.34 +/- 0.43 99.991% * 99.6110% (0.80 4.44 35.78) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.30 +/- 0.69 0.007% * 0.1530% (0.27 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 15.45 +/- 0.20 0.002% * 0.2360% (0.42 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 6.13, residual support = 31.4: HN LEU 71 - QG2 VAL 70 2.16 +/- 0.12 99.969% * 99.3536% (0.76 6.13 31.39) = 100.000% kept HN PHE 60 - QG2 VAL 70 8.97 +/- 0.39 0.021% * 0.0464% (0.11 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 11.08 +/- 0.49 0.006% * 0.0953% (0.22 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 13.08 +/- 0.40 0.002% * 0.1804% (0.42 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 14.85 +/- 0.32 0.001% * 0.3243% (0.76 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.653, support = 2.05, residual support = 35.8: T HZ PHE 72 - QG1 VAL 70 3.48 +/- 0.66 78.467% * 87.7209% (0.65 10.00 2.04 35.78) = 96.335% kept QD PHE 72 - QG1 VAL 70 4.64 +/- 0.69 21.469% * 12.1968% (0.80 1.00 2.25 35.78) = 3.665% kept QE PHE 45 - QG1 VAL 70 11.78 +/- 0.51 0.064% * 0.0822% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.07 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.94, residual support = 3.94: HA VAL 41 - HB2 LEU 71 2.30 +/- 0.54 99.987% * 98.3569% (0.92 1.94 3.94) = 100.000% kept HA HIS 122 - HB2 LEU 71 13.21 +/- 0.58 0.006% * 1.0609% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 13.20 +/- 0.35 0.006% * 0.4126% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 21.00 +/- 0.28 0.000% * 0.1696% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.61, residual support = 125.7: O HN LEU 71 - HB2 LEU 71 2.77 +/- 0.22 99.990% * 99.2947% (0.95 5.61 125.72) = 100.000% kept HN PHE 60 - HB2 LEU 71 13.85 +/- 0.40 0.007% * 0.0506% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 21.11 +/- 0.63 0.001% * 0.3539% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 17.34 +/- 0.72 0.002% * 0.1040% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 19.65 +/- 0.57 0.001% * 0.1968% (0.53 0.02 0.02) = 0.000% Distance limit 3.26 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 = 5.27, residual support = 125.7: O HN LEU 71 - HB3 LEU 71 2.61 +/- 0.50 99.990% * 99.2497% (0.95 5.27 125.72) = 100.000% kept HN PHE 60 - HB3 LEU 71 14.63 +/- 0.50 0.007% * 0.0539% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 22.11 +/- 0.46 0.001% * 0.3764% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 18.13 +/- 0.61 0.002% * 0.1106% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 20.48 +/- 0.44 0.001% * 0.2094% (0.53 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.13, residual support = 125.7: O HB2 LEU 71 - HG LEU 71 2.52 +/- 0.13 97.368% * 97.0293% (0.97 4.13 125.72) = 99.996% kept HB VAL 41 - HG LEU 71 6.05 +/- 1.24 1.282% * 0.2371% (0.49 0.02 3.94) = 0.003% HB3 GLN 17 - HG13 ILE 19 6.13 +/- 1.15 0.863% * 0.0340% (0.07 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 6.83 +/- 0.88 0.391% * 0.0674% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 11.01 +/- 1.89 0.037% * 0.2371% (0.49 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 13.25 +/- 0.99 0.005% * 0.4871% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.95 +/- 0.88 0.004% * 0.4774% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 13.53 +/- 0.62 0.004% * 0.3346% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 12.70 +/- 0.85 0.006% * 0.1661% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.70 +/- 0.93 0.011% * 0.0684% (0.14 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 10.89 +/- 1.18 0.019% * 0.0340% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.22 +/- 0.76 0.005% * 0.0480% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 21.56 +/- 0.79 0.000% * 0.4496% (0.92 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 18.02 +/- 0.73 0.001% * 0.0698% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 18.48 +/- 1.26 0.001% * 0.0752% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 16.82 +/- 0.67 0.001% * 0.0238% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.27 +/- 0.83 0.000% * 0.0645% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 24.47 +/- 1.21 0.000% * 0.0752% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 19.29 +/- 1.24 0.001% * 0.0108% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 22.45 +/- 0.99 0.000% * 0.0108% (0.02 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.75, residual support = 125.7: HN LEU 71 - QD2 LEU 71 3.70 +/- 0.24 99.832% * 99.6517% (0.87 5.75 125.72) = 100.000% kept HN THR 26 - QD2 LEU 71 11.41 +/- 1.08 0.156% * 0.0997% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 19.82 +/- 0.33 0.005% * 0.1945% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.28 +/- 0.39 0.007% * 0.0541% (0.14 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.34, residual support = 19.1: HN PHE 72 - QD2 LEU 71 2.98 +/- 0.37 99.971% * 99.5710% (0.73 5.34 19.13) = 100.000% kept HN LEU 104 - QD2 LEU 71 11.97 +/- 0.24 0.029% * 0.4290% (0.84 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.06 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.43, residual support = 26.8: O HN LEU 73 - HA PHE 72 2.25 +/- 0.05 89.301% * 74.7618% (0.61 4.53 27.58) = 96.572% kept HN VAL 42 - HA PHE 72 3.36 +/- 0.30 9.540% * 24.8364% (0.61 1.51 5.50) = 3.427% kept HN ILE 19 - HA PHE 72 4.67 +/- 0.24 1.157% * 0.0721% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.40 +/- 0.28 0.002% * 0.3297% (0.61 0.02 0.02) = 0.000% Distance limit 2.62 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 = 4.79, residual support = 81.3: O HN PHE 72 - HA PHE 72 2.94 +/- 0.00 99.972% * 99.9105% (0.71 4.79 81.33) = 100.000% kept HN LEU 104 - HA PHE 72 11.53 +/- 0.28 0.028% * 0.0895% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.501, support = 0.0195, residual support = 17.3: HG LEU 73 - HA PHE 72 4.24 +/- 0.71 73.192% * 6.0849% (0.37 0.02 27.58) = 59.473% kept HG12 ILE 19 - HA PHE 72 6.27 +/- 1.42 22.176% * 12.0644% (0.74 0.02 0.02) = 35.726% kept HB3 LEU 67 - HA PHE 72 7.99 +/- 0.84 1.688% * 10.8437% (0.66 0.02 35.44) = 2.444% kept QB ALA 61 - HA PHE 72 9.30 +/- 0.42 0.570% * 12.0644% (0.74 0.02 0.02) = 0.918% HB3 LYS+ 74 - HA PHE 72 8.27 +/- 0.26 1.122% * 5.1393% (0.31 0.02 0.02) = 0.770% QB LEU 98 - HA PHE 72 8.56 +/- 0.51 0.954% * 2.4739% (0.15 0.02 0.02) = 0.315% QG LYS+ 66 - HA PHE 72 11.80 +/- 0.55 0.136% * 8.5871% (0.52 0.02 0.02) = 0.156% QB ALA 110 - HA PHE 72 13.77 +/- 0.50 0.051% * 12.3904% (0.76 0.02 0.02) = 0.085% HG LEU 80 - HA PHE 72 16.08 +/- 3.16 0.030% * 12.4733% (0.76 0.02 0.02) = 0.051% HD3 LYS+ 121 - HA PHE 72 14.85 +/- 1.96 0.047% * 5.6046% (0.34 0.02 0.02) = 0.035% HB2 LEU 80 - HA PHE 72 17.41 +/- 2.47 0.016% * 7.5823% (0.46 0.02 0.02) = 0.016% HG2 LYS+ 102 - HA PHE 72 16.40 +/- 0.77 0.018% * 4.6918% (0.29 0.02 0.02) = 0.011% Distance limit 3.39 A violated in 8 structures by 0.50 A, eliminated. Peak unassigned. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.803, support = 0.0196, residual support = 27.1: QD2 LEU 73 - HB2 PHE 72 4.26 +/- 0.10 93.775% * 25.5964% (0.82 0.02 27.58) = 98.071% kept QG1 VAL 43 - HB2 PHE 72 7.18 +/- 0.52 4.616% * 5.1678% (0.17 0.02 0.02) = 0.975% QG1 VAL 41 - HB2 PHE 72 9.14 +/- 0.30 0.984% * 8.9075% (0.28 0.02 0.02) = 0.358% HG LEU 31 - HB2 PHE 72 11.16 +/- 1.11 0.343% * 23.4194% (0.75 0.02 0.02) = 0.328% QD1 ILE 56 - HB2 PHE 72 11.66 +/- 0.64 0.242% * 25.2013% (0.81 0.02 0.02) = 0.249% HG3 LYS+ 121 - HB2 PHE 72 15.75 +/- 1.00 0.040% * 11.7075% (0.37 0.02 0.02) = 0.019% Distance limit 3.58 A violated in 15 structures by 0.68 A, eliminated. Peak unassigned. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.48, residual support = 38.5: T QB ALA 64 - HB2 PHE 72 3.24 +/- 0.21 99.983% * 99.9825% (0.84 10.00 2.48 38.48) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.26 +/- 0.78 0.017% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.591, support = 3.98, residual support = 20.8: QD2 LEU 73 - HB3 PHE 72 4.65 +/- 0.38 10.472% * 93.1312% (0.72 5.61 27.58) = 66.457% kept QG2 VAL 18 - HB3 PHE 72 2.97 +/- 0.70 87.877% * 5.5972% (0.33 0.75 7.48) = 33.516% kept QG1 VAL 43 - HB3 PHE 72 6.84 +/- 0.47 1.174% * 0.2412% (0.53 0.02 0.02) = 0.019% QG1 VAL 41 - HB3 PHE 72 9.27 +/- 0.25 0.160% * 0.3184% (0.69 0.02 0.02) = 0.003% HG LEU 31 - HB3 PHE 72 11.27 +/- 1.05 0.060% * 0.3762% (0.82 0.02 0.02) = 0.002% QG2 THR 46 - HB3 PHE 72 9.13 +/- 0.51 0.190% * 0.1106% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 10.85 +/- 0.63 0.067% * 0.2252% (0.49 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.05 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.48, residual support = 38.5: T QB ALA 64 - HB3 PHE 72 3.25 +/- 0.35 99.937% * 99.9693% (0.63 10.00 2.48 38.48) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.77 +/- 1.03 0.063% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.02 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 1.5, residual support = 7.48: T HA VAL 18 - HB2 PHE 72 2.44 +/- 0.58 99.510% * 98.8643% (0.47 10.00 1.50 7.48) = 99.999% kept HA VAL 70 - HB2 PHE 72 7.46 +/- 0.53 0.196% * 0.2282% (0.82 1.00 0.02 35.78) = 0.000% HA1 GLY 16 - HB2 PHE 72 7.29 +/- 0.87 0.270% * 0.0647% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.53 +/- 0.69 0.006% * 0.1779% (0.64 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.26 +/- 0.73 0.008% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 16.25 +/- 0.73 0.003% * 0.2282% (0.82 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 14.58 +/- 0.55 0.005% * 0.1412% (0.51 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 17.48 +/- 0.97 0.002% * 0.0408% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 22.69 +/- 1.73 0.000% * 0.1133% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 2.69, residual support = 7.47: HA VAL 18 - HB3 PHE 72 2.83 +/- 0.45 99.498% * 74.3372% (0.15 1.00 2.69 7.48) = 99.984% kept HA1 GLY 16 - HB3 PHE 72 8.05 +/- 0.92 0.220% * 2.2949% (0.63 1.00 0.02 0.02) = 0.007% HA VAL 70 - HB3 PHE 72 7.96 +/- 0.30 0.252% * 1.9169% (0.53 1.00 0.02 35.78) = 0.007% T HA LYS+ 33 - HB3 PHE 72 14.24 +/- 0.71 0.008% * 9.7544% (0.27 10.00 0.02 0.02) = 0.001% T HA GLU- 29 - HB3 PHE 72 15.00 +/- 0.50 0.006% * 6.2543% (0.17 10.00 0.02 0.02) = 0.001% HB2 SER 37 - HB3 PHE 72 14.04 +/- 1.03 0.009% * 3.0978% (0.85 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 PHE 72 15.50 +/- 0.71 0.006% * 1.9169% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 22.17 +/- 1.72 0.001% * 0.4277% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.55, residual support = 81.3: O T QD PHE 72 - HB3 PHE 72 2.40 +/- 0.09 99.487% * 99.0530% (0.87 10.00 4.55 81.33) = 100.000% kept T QE PHE 45 - HB3 PHE 72 9.36 +/- 0.66 0.030% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.483% * 0.0306% (0.27 1.00 0.02 81.33) = 0.000% Distance limit 3.34 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 = 3.74, residual support = 81.3: O T QD PHE 72 - HB2 PHE 72 2.45 +/- 0.14 99.411% * 99.8767% (0.83 10.00 3.74 81.33) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.565% * 0.0309% (0.26 1.00 0.02 81.33) = 0.000% QE PHE 45 - HB2 PHE 72 10.02 +/- 0.62 0.023% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 4.31, residual support = 81.3: O HN PHE 72 - HB2 PHE 72 2.65 +/- 0.49 99.990% * 99.7232% (0.79 4.31 81.33) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.00 +/- 0.47 0.010% * 0.2768% (0.47 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.02 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.852, support = 0.0197, residual support = 5.44: HB2 GLN 30 - HA LEU 73 6.25 +/- 0.69 51.593% * 10.7462% (0.80 0.02 5.86) = 49.828% kept HG3 GLN 30 - HA LEU 73 6.73 +/- 1.09 35.864% * 13.3017% (0.99 0.02 5.86) = 42.875% kept HB2 GLN 17 - HA LEU 73 8.99 +/- 0.40 7.404% * 6.5324% (0.49 0.02 0.02) = 4.347% kept QB GLU- 15 - HA LEU 73 10.77 +/- 0.68 2.493% * 6.5324% (0.49 0.02 0.02) = 1.464% kept HB3 PRO 68 - HA LEU 73 14.52 +/- 1.09 0.462% * 11.6413% (0.87 0.02 0.02) = 0.483% HB3 GLU- 25 - HA LEU 73 12.92 +/- 0.51 0.869% * 4.1422% (0.31 0.02 0.02) = 0.323% HB2 PRO 93 - HA LEU 73 13.55 +/- 0.81 0.695% * 2.9879% (0.22 0.02 0.02) = 0.187% HB VAL 108 - HA LEU 73 15.77 +/- 0.87 0.242% * 7.5980% (0.57 0.02 0.02) = 0.165% HB3 GLU- 100 - HA LEU 73 17.71 +/- 1.02 0.127% * 11.6413% (0.87 0.02 0.02) = 0.133% HB ILE 119 - HA LEU 73 17.89 +/- 0.55 0.115% * 10.7462% (0.80 0.02 0.02) = 0.111% HB2 ARG+ 54 - HA LEU 73 18.75 +/- 0.74 0.088% * 6.5324% (0.49 0.02 0.02) = 0.052% HB2 LYS+ 111 - HA LEU 73 20.61 +/- 0.57 0.049% * 7.5980% (0.57 0.02 0.02) = 0.034% Distance limit 3.63 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.69, residual support = 42.0: O HN LYS+ 74 - HA LEU 73 2.35 +/- 0.12 99.965% * 98.7901% (0.69 5.69 41.97) = 100.000% kept HN THR 46 - HA LEU 73 9.01 +/- 0.29 0.033% * 0.1404% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 22.03 +/- 3.32 0.000% * 0.4875% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.22 +/- 0.46 0.000% * 0.5040% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 15.40 +/- 0.76 0.001% * 0.0779% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.773, support = 6.26, residual support = 155.9: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 59.484% * 93.1139% (0.80 6.46 162.82) = 95.636% kept HN ILE 19 - HA LEU 73 3.17 +/- 0.37 40.037% * 6.3092% (0.18 2.00 4.11) = 4.362% kept HN VAL 42 - HA LEU 73 6.62 +/- 0.32 0.477% * 0.2885% (0.80 0.02 2.51) = 0.002% HN LYS+ 106 - HA LEU 73 16.43 +/- 0.37 0.002% * 0.2885% (0.80 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.23, residual support = 162.8: O HN LEU 73 - HB2 LEU 73 3.57 +/- 0.37 97.553% * 98.8384% (0.38 6.23 162.82) = 99.992% kept HN VAL 42 - HB2 LEU 73 6.66 +/- 0.54 2.433% * 0.3175% (0.38 0.02 2.51) = 0.008% HN LYS+ 106 - HB2 LEU 73 15.73 +/- 0.84 0.014% * 0.8441% (1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.799, support = 2.0, residual support = 9.73: HA VAL 43 - HB2 LEU 73 3.71 +/- 0.64 98.648% * 87.9406% (0.80 1.00 2.00 9.75) = 99.834% kept T HA HIS 22 - HB2 LEU 73 8.24 +/- 0.59 1.314% * 10.9828% (1.00 10.00 0.02 0.02) = 0.166% HA ASN 69 - HB2 LEU 73 14.37 +/- 0.35 0.038% * 1.0765% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 3 structures by 0.17 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.48, residual support = 42.0: HN LYS+ 74 - HB3 LEU 73 3.78 +/- 0.40 99.922% * 97.5132% (0.25 5.48 41.97) = 99.999% kept HN ASP- 78 - HB3 LEU 73 13.02 +/- 0.58 0.068% * 0.5871% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 19.71 +/- 1.03 0.006% * 1.0913% (0.76 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 23.79 +/- 3.58 0.004% * 0.8085% (0.57 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.06 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.726, support = 4.49, residual support = 161.1: HN LEU 73 - HG LEU 73 3.17 +/- 0.54 44.543% * 79.1583% (0.80 4.42 162.82) = 89.992% kept HN ILE 19 - HG12 ILE 19 3.08 +/- 0.56 43.763% * 7.7049% (0.06 6.02 169.56) = 8.606% kept HN VAL 42 - HG LEU 73 4.59 +/- 1.10 6.359% * 4.3364% (0.80 0.24 2.51) = 0.704% HN VAL 42 - HG LEU 40 5.27 +/- 1.24 3.537% * 7.6919% (0.15 2.30 1.33) = 0.694% HN LEU 73 - HG12 ILE 19 6.49 +/- 1.29 0.636% * 0.1171% (0.26 0.02 4.11) = 0.002% HN ILE 19 - HG LEU 73 5.84 +/- 0.40 0.880% * 0.0784% (0.18 0.02 4.11) = 0.002% HN VAL 42 - HG12 ILE 19 8.23 +/- 1.53 0.146% * 0.1171% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 9.23 +/- 1.13 0.061% * 0.0668% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 14.76 +/- 1.20 0.004% * 0.3584% (0.80 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.23 +/- 0.40 0.016% * 0.0668% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 13.99 +/- 3.12 0.008% * 0.0436% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 10.84 +/- 0.51 0.023% * 0.0099% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.60 +/- 1.21 0.014% * 0.0146% (0.03 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 16.56 +/- 3.76 0.003% * 0.0436% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 19.60 +/- 1.38 0.001% * 0.1171% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.48 +/- 4.17 0.001% * 0.0436% (0.10 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 15.45 +/- 1.04 0.003% * 0.0099% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 16.39 +/- 2.16 0.002% * 0.0095% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 16.43 +/- 0.97 0.002% * 0.0099% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 17.82 +/- 1.16 0.001% * 0.0022% (0.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.211, support = 0.0198, residual support = 0.0198: HN LEU 71 - HG LEU 40 4.53 +/- 0.92 83.476% * 2.8008% (0.05 0.02 0.02) = 51.560% kept HN LEU 71 - HG LEU 73 7.33 +/- 0.89 8.694% * 15.0226% (0.28 0.02 0.02) = 28.803% kept HN THR 26 - HG LEU 73 9.68 +/- 0.76 1.174% * 45.1304% (0.84 0.02 0.02) = 11.687% kept HN LEU 71 - HG12 ILE 19 8.13 +/- 1.33 5.164% * 4.9061% (0.09 0.02 0.02) = 5.588% kept HN THR 26 - HG LEU 80 10.70 +/- 2.74 1.113% * 5.4916% (0.10 0.02 0.02) = 1.348% kept HN THR 26 - HG12 ILE 19 12.15 +/- 0.35 0.297% * 14.7389% (0.27 0.02 0.02) = 0.966% HN THR 26 - HG LEU 40 18.80 +/- 1.41 0.019% * 8.4139% (0.16 0.02 0.02) = 0.035% HN LEU 71 - HG LEU 80 20.01 +/- 3.43 0.022% * 1.8280% (0.03 0.02 0.02) = 0.009% HN LEU 71 - HG LEU 115 17.77 +/- 0.94 0.037% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 25.92 +/- 1.03 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 9 structures by 0.65 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.59, residual support = 162.8: HN LEU 73 - QD2 LEU 73 2.98 +/- 0.42 88.990% * 98.6368% (0.38 7.59 162.82) = 99.968% kept HN VAL 42 - QD2 LEU 73 4.57 +/- 0.48 10.179% * 0.2598% (0.38 0.02 2.51) = 0.030% HN LYS+ 106 - HG3 LYS+ 121 6.87 +/- 0.72 0.793% * 0.2355% (0.34 0.02 0.02) = 0.002% HN LYS+ 106 - QD2 LEU 73 13.55 +/- 0.91 0.011% * 0.6907% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 12.95 +/- 0.93 0.020% * 0.0886% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 15.38 +/- 0.81 0.007% * 0.0886% (0.13 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 5.9, residual support = 42.0: HN LYS+ 74 - QD2 LEU 73 3.54 +/- 0.41 99.881% * 96.8119% (0.25 5.90 41.97) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.38 +/- 1.29 0.057% * 0.5415% (0.41 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 17.88 +/- 3.21 0.030% * 0.7457% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 17.75 +/- 1.16 0.007% * 1.0066% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.21 +/- 0.50 0.019% * 0.3433% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 19.60 +/- 0.77 0.004% * 0.1120% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 25.12 +/- 0.42 0.001% * 0.1847% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 32.56 +/- 2.08 0.000% * 0.2543% (0.19 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.04 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.81, residual support = 178.3: O HN LYS+ 74 - HB2 LYS+ 74 2.84 +/- 0.17 99.969% * 97.6528% (0.20 5.81 178.31) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 11.19 +/- 0.29 0.029% * 0.5541% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.50 +/- 0.81 0.002% * 1.0301% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 23.79 +/- 3.05 0.000% * 0.7631% (0.45 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.417, support = 0.02, residual support = 27.4: HN VAL 75 - HB3 LYS+ 74 4.32 +/- 0.12 99.365% * 23.3279% (0.41 0.02 27.77) = 98.695% kept HN ASP- 78 - HB3 LYS+ 74 10.10 +/- 0.36 0.617% * 49.2209% (0.87 0.02 0.02) = 1.293% kept HN LYS+ 112 - HB3 LYS+ 74 19.39 +/- 0.66 0.013% * 17.5137% (0.31 0.02 0.02) = 0.009% HN MET 11 - HB3 LYS+ 74 24.23 +/- 3.29 0.006% * 9.9375% (0.18 0.02 0.02) = 0.002% Distance limit 3.58 A violated in 17 structures by 0.73 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.7, residual support = 27.8: HN VAL 75 - HG2 LYS+ 74 3.29 +/- 0.35 99.588% * 99.5093% (0.84 5.70 27.77) = 99.998% kept HN ASP- 78 - HG2 LYS+ 74 8.55 +/- 0.40 0.400% * 0.4096% (0.98 0.02 0.02) = 0.002% HN VAL 75 - HG3 LYS+ 111 16.96 +/- 0.52 0.006% * 0.0373% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 17.79 +/- 0.87 0.005% * 0.0438% (0.10 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.02, residual support = 0.02: QG1 VAL 75 - HA THR 77 4.00 +/- 0.55 99.931% * 56.3543% (0.84 0.02 0.02) = 99.947% kept QD1 LEU 115 - HA THR 77 14.13 +/- 0.84 0.069% * 43.6457% (0.65 0.02 0.02) = 0.053% Distance limit 3.40 A violated in 8 structures by 0.60 A, eliminated. Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 37.2: O HN ASP- 78 - HB3 ASP- 78 2.49 +/- 0.43 99.974% * 99.5227% (0.95 3.95 37.17) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.25 +/- 0.54 0.026% * 0.4773% (0.90 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.85, residual support = 37.2: O HN ASP- 78 - HB2 ASP- 78 2.70 +/- 0.34 99.957% * 99.6108% (0.95 4.85 37.17) = 100.000% kept HN VAL 75 - HB2 ASP- 78 10.02 +/- 0.47 0.043% * 0.3892% (0.90 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.27, residual support = 54.3: O T HB3 GLU- 79 - HA GLU- 79 3.02 +/- 0.10 99.957% * 99.1581% (1.00 10.00 4.27 54.30) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 11.96 +/- 1.34 0.032% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.89 +/- 1.60 0.004% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.68 +/- 1.56 0.006% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 23.09 +/- 0.94 0.001% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 28.38 +/- 0.74 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.05 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.55, residual support = 54.3: O QG GLU- 79 - HB3 GLU- 79 2.24 +/- 0.09 99.995% * 97.7523% (0.98 3.55 54.30) = 100.000% kept QG GLU- 79 - HB2 GLN 90 12.88 +/- 1.04 0.003% * 0.2046% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 17.92 +/- 2.52 0.001% * 0.4294% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 17.97 +/- 1.19 0.000% * 0.1251% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.31 +/- 1.74 0.000% * 0.2310% (0.41 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 26.32 +/- 1.90 0.000% * 0.3860% (0.69 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 25.50 +/- 0.96 0.000% * 0.3181% (0.57 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 19.31 +/- 0.53 0.000% * 0.0465% (0.08 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 24.01 +/- 0.83 0.000% * 0.1182% (0.21 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 27.80 +/- 1.72 0.000% * 0.1596% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 25.19 +/- 0.34 0.000% * 0.0858% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 33.79 +/- 0.62 0.000% * 0.1434% (0.26 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.968, support = 2.43, residual support = 5.96: HB2 ASP- 76 - HB3 GLU- 79 3.52 +/- 0.45 90.380% * 40.2134% (1.00 1.00 2.19 4.52) = 87.445% kept HB2 ASP- 78 - HB3 GLU- 79 5.36 +/- 0.32 9.003% * 57.9498% (0.76 1.00 4.12 16.03) = 12.553% kept HB2 ASP- 78 - HB2 GLN 90 8.89 +/- 1.27 0.498% * 0.1044% (0.28 1.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 13.14 +/- 2.11 0.052% * 0.6441% (0.18 10.00 0.02 0.02) = 0.001% HB2 ASP- 76 - HB2 GLN 90 12.32 +/- 1.03 0.057% * 0.1364% (0.37 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 18.54 +/- 2.35 0.006% * 0.0917% (0.25 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 24.38 +/- 1.61 0.001% * 0.2393% (0.07 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.30 +/- 1.66 0.001% * 0.3550% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 24.47 +/- 1.14 0.001% * 0.0728% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 34.25 +/- 0.72 0.000% * 0.1319% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 27.42 +/- 1.02 0.001% * 0.0270% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 28.28 +/- 1.85 0.000% * 0.0341% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.27, residual support = 54.3: O T HA GLU- 79 - HB3 GLU- 79 3.02 +/- 0.10 98.446% * 98.8585% (0.80 10.00 4.27 54.30) = 99.999% kept HB THR 77 - HB3 GLU- 79 7.35 +/- 0.25 0.496% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 11.96 +/- 1.34 0.032% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLN 90 7.23 +/- 0.98 0.679% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 9.80 +/- 1.01 0.119% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 9.16 +/- 0.77 0.156% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 11.67 +/- 1.33 0.036% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.81 +/- 0.55 0.018% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.57 +/- 0.84 0.006% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 16.05 +/- 0.46 0.004% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.20 +/- 0.86 0.003% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.86 +/- 1.83 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.46 +/- 1.69 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 16.82 +/- 0.48 0.003% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 27.20 +/- 1.15 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 30.44 +/- 4.43 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 26.30 +/- 0.57 0.000% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 27.26 +/- 0.83 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 33.02 +/- 0.44 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 40.61 +/- 3.76 0.000% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.269, support = 3.96, residual support = 94.9: O T HA GLN 90 - HB2 GLN 90 2.60 +/- 0.23 98.135% * 86.8007% (0.27 10.00 3.97 95.09) = 99.801% kept HA ALA 91 - HB2 GLN 90 5.24 +/- 0.35 1.745% * 9.6977% (0.18 1.00 3.33 33.02) = 0.198% T HA GLN 90 - HB3 GLU- 79 10.60 +/- 0.93 0.026% * 2.3361% (0.73 10.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 GLU- 79 9.51 +/- 0.97 0.052% * 0.1566% (0.49 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 GLU- 79 10.94 +/- 2.26 0.033% * 0.0894% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 16.93 +/- 0.76 0.002% * 0.2687% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.85 +/- 0.64 0.003% * 0.0998% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 18.96 +/- 1.20 0.001% * 0.2081% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 20.08 +/- 0.64 0.001% * 0.1693% (0.53 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 17.57 +/- 1.17 0.001% * 0.0629% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 19.18 +/- 0.65 0.001% * 0.0773% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 22.15 +/- 1.57 0.000% * 0.0332% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.987, support = 2.09, residual support = 5.07: HB2 ASP- 76 - HB2 GLU- 79 2.35 +/- 0.51 97.028% * 37.4082% (1.00 1.98 4.52) = 95.180% kept HB2 ASP- 78 - HB2 GLU- 79 4.72 +/- 0.46 2.965% * 61.9906% (0.76 4.28 16.03) = 4.820% kept HB2 ASN 28 - HB2 GLU- 79 13.69 +/- 1.35 0.006% * 0.0663% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.52 +/- 1.98 0.001% * 0.0944% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.21 +/- 1.06 0.000% * 0.3655% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.19 +/- 0.92 0.000% * 0.0749% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 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 = 5.46, residual support = 49.6: HN LEU 80 - HB2 GLU- 79 3.61 +/- 0.41 99.834% * 98.5389% (0.61 5.46 49.60) = 100.000% kept HN SER 85 - HB2 GLU- 79 11.29 +/- 0.44 0.116% * 0.2896% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 13.70 +/- 0.49 0.037% * 0.2233% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.92 +/- 1.49 0.008% * 0.5161% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.43 +/- 1.38 0.005% * 0.4320% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.38 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.64, residual support = 49.6: HN LEU 80 - HB3 GLU- 79 2.45 +/- 0.22 99.908% * 97.9421% (0.61 5.64 49.60) = 100.000% kept HN SER 85 - HB3 GLU- 79 10.37 +/- 0.50 0.019% * 0.2788% (0.49 0.02 0.02) = 0.000% HN SER 85 - HB2 GLN 90 9.55 +/- 0.54 0.036% * 0.1036% (0.18 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 11.07 +/- 0.94 0.015% * 0.1291% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 10.80 +/- 0.93 0.017% * 0.0799% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 14.02 +/- 0.47 0.004% * 0.2149% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 17.56 +/- 2.21 0.001% * 0.4968% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 19.20 +/- 2.14 0.001% * 0.4159% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 28.47 +/- 1.44 0.000% * 0.1846% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 29.47 +/- 1.24 0.000% * 0.1545% (0.27 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.68, residual support = 95.1: O HN GLN 90 - HB2 GLN 90 3.29 +/- 0.59 99.632% * 95.3124% (0.23 5.68 95.09) = 99.998% kept HN GLN 90 - HB3 GLU- 79 11.84 +/- 0.83 0.081% * 0.9036% (0.61 0.02 0.02) = 0.001% HE1 HIS 22 - HB3 GLU- 79 10.20 +/- 1.16 0.233% * 0.2299% (0.15 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLU- 79 15.13 +/- 0.89 0.015% * 1.3361% (0.90 0.02 0.02) = 0.000% HN GLY 109 - HB2 GLN 90 13.29 +/- 0.65 0.032% * 0.4964% (0.33 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 22.33 +/- 1.93 0.001% * 1.1929% (0.80 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 19.59 +/- 2.23 0.005% * 0.0854% (0.06 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 27.81 +/- 0.71 0.000% * 0.4432% (0.30 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.01 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.23, residual support = 49.6: HN LEU 80 - QG GLU- 79 3.61 +/- 0.40 99.699% * 98.4752% (0.61 5.23 49.60) = 99.999% kept HN SER 85 - QG GLU- 79 10.08 +/- 0.33 0.227% * 0.3022% (0.49 0.02 0.02) = 0.001% HN GLN 32 - QG GLU- 79 14.89 +/- 1.96 0.030% * 0.5386% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 14.19 +/- 0.39 0.030% * 0.2330% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 16.59 +/- 1.78 0.015% * 0.4509% (0.73 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.17 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.59, residual support = 49.6: O HN LEU 80 - HA GLU- 79 3.61 +/- 0.08 99.760% * 97.2355% (0.28 5.59 49.60) = 99.997% kept HN SER 85 - HA GLU- 79 9.95 +/- 0.29 0.233% * 1.0456% (0.84 0.02 0.02) = 0.003% HN GLN 32 - HA GLU- 79 19.46 +/- 1.29 0.004% * 1.2490% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.22 +/- 0.98 0.003% * 0.4698% (0.38 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.44 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.473, support = 4.57, residual support = 84.1: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.01 90.404% * 23.3481% (0.34 1.00 4.30 84.07) = 74.915% kept O HB2 LEU 80 - QD2 LEU 80 3.14 +/- 0.22 9.561% * 73.9234% (0.87 1.00 5.36 84.07) = 25.084% kept T HB3 LEU 73 - QD2 LEU 80 9.80 +/- 2.35 0.016% * 0.7929% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 80 9.72 +/- 0.93 0.011% * 0.3117% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 13.90 +/- 2.84 0.002% * 0.3069% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 12.92 +/- 0.84 0.002% * 0.1193% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 13.96 +/- 1.60 0.001% * 0.1426% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 14.63 +/- 2.41 0.001% * 0.0982% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 19.50 +/- 3.15 0.000% * 0.2430% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 16.66 +/- 3.05 0.001% * 0.1193% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 14.71 +/- 0.80 0.001% * 0.0629% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.56 +/- 2.94 0.000% * 0.3069% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 20.12 +/- 1.08 0.000% * 0.0982% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 20.67 +/- 3.77 0.000% * 0.0708% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 20.74 +/- 1.07 0.000% * 0.0557% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 0.867, support = 6.26, residual support = 84.1: HA LEU 80 - QD2 LEU 80 2.05 +/- 0.28 96.534% * 98.9194% (0.87 6.26 84.07) = 99.988% kept HA THR 23 - QD2 LEU 80 5.02 +/- 2.52 2.683% * 0.3610% (0.99 0.02 0.02) = 0.010% HB THR 23 - QD2 LEU 80 6.16 +/- 1.88 0.582% * 0.2645% (0.73 0.02 0.02) = 0.002% HA ASP- 78 - QD2 LEU 80 6.71 +/- 0.49 0.201% * 0.2917% (0.80 0.02 5.68) = 0.001% HA ASP- 105 - QD2 LEU 80 18.57 +/- 2.87 0.000% * 0.1633% (0.45 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.02 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.376, support = 5.91, residual support = 39.7: HN LYS+ 81 - QD2 LEU 80 3.89 +/- 0.19 86.919% * 80.8070% (0.38 6.03 40.65) = 97.660% kept HN THR 23 - QD2 LEU 80 6.47 +/- 2.06 9.487% * 17.4965% (0.41 1.19 0.02) = 2.308% kept HE3 TRP 27 - QD2 LEU 80 8.73 +/- 3.53 3.465% * 0.6596% (0.92 0.02 0.02) = 0.032% QE PHE 95 - QD2 LEU 80 12.47 +/- 1.62 0.112% * 0.3204% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.33 +/- 0.88 0.012% * 0.6198% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 20.39 +/- 1.58 0.005% * 0.0967% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.37 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 1.5, residual support = 5.46: HN VAL 24 - QD2 LEU 80 4.42 +/- 3.46 98.472% * 99.0474% (0.31 1.50 5.46) = 99.985% kept HN VAL 43 - QD2 LEU 80 12.08 +/- 2.65 1.528% * 0.9526% (0.22 0.02 0.02) = 0.015% Distance limit 3.40 A violated in 3 structures by 1.38 A, kept. Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.243, support = 4.65, residual support = 40.6: HN LYS+ 81 - QD1 LEU 80 3.48 +/- 0.13 96.064% * 94.9925% (0.24 4.65 40.65) = 99.974% kept HE3 TRP 27 - QD2 LEU 98 7.02 +/- 1.14 2.048% * 0.5764% (0.34 0.02 0.02) = 0.013% HE3 TRP 27 - QD1 LEU 80 10.48 +/- 3.82 0.722% * 1.0055% (0.60 0.02 0.02) = 0.008% HN THR 23 - QD1 LEU 80 8.84 +/- 2.13 0.763% * 0.4478% (0.27 0.02 0.02) = 0.004% QE PHE 95 - QD2 LEU 98 10.18 +/- 1.26 0.210% * 0.2799% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 13.16 +/- 2.32 0.089% * 0.4884% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 12.76 +/- 0.96 0.043% * 0.2567% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.54 +/- 1.62 0.007% * 0.9449% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 16.73 +/- 1.32 0.009% * 0.5416% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 13.27 +/- 0.82 0.034% * 0.0845% (0.05 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 17.17 +/- 2.21 0.009% * 0.2343% (0.14 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 21.87 +/- 2.21 0.002% * 0.1474% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.21 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.01, residual support = 108.3: HN LYS+ 81 - QG LYS+ 81 2.54 +/- 0.50 99.895% * 98.8131% (0.87 6.01 108.28) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.86 +/- 1.62 0.054% * 0.0814% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 14.81 +/- 2.39 0.006% * 0.1701% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 11.84 +/- 0.86 0.018% * 0.0439% (0.12 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 15.69 +/- 0.88 0.004% * 0.1996% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.04 +/- 1.11 0.006% * 0.0956% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.18 +/- 1.74 0.002% * 0.1424% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.59 +/- 1.15 0.006% * 0.0374% (0.10 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.72 +/- 0.94 0.003% * 0.0313% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 23.42 +/- 2.27 0.000% * 0.1575% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 21.79 +/- 2.20 0.001% * 0.0724% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 17.02 +/- 1.37 0.002% * 0.0246% (0.06 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.08 +/- 1.17 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 18.94 +/- 0.41 0.001% * 0.0113% (0.03 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 25.10 +/- 0.96 0.000% * 0.0513% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 0.0199, residual support = 0.0199: HN GLU- 79 - QG LYS+ 81 5.21 +/- 0.48 94.072% * 29.1271% (0.65 0.02 0.02) = 98.322% kept HN VAL 70 - HG2 LYS+ 33 10.24 +/- 1.96 4.277% * 8.8625% (0.20 0.02 0.02) = 1.360% kept HN THR 94 - QG LYS+ 81 13.03 +/- 1.16 0.466% * 11.2272% (0.25 0.02 0.02) = 0.188% HN THR 94 - HG2 LYS+ 106 11.22 +/- 0.38 1.035% * 2.4703% (0.05 0.02 0.02) = 0.092% HN GLU- 79 - HG2 LYS+ 33 21.05 +/- 1.44 0.023% * 13.9455% (0.31 0.02 0.02) = 0.012% HN VAL 70 - HG2 LYS+ 106 18.48 +/- 0.46 0.052% * 4.0728% (0.09 0.02 0.02) = 0.008% HN GLU- 79 - HG2 LYS+ 106 20.08 +/- 0.79 0.031% * 6.4088% (0.14 0.02 0.02) = 0.007% HN THR 94 - HG2 LYS+ 33 19.85 +/- 0.85 0.034% * 5.3754% (0.12 0.02 0.02) = 0.007% HN VAL 70 - QG LYS+ 81 25.08 +/- 0.61 0.008% * 18.5105% (0.41 0.02 0.02) = 0.005% Distance limit 3.72 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.38, residual support = 108.3: O HN LYS+ 81 - QB LYS+ 81 2.30 +/- 0.19 99.564% * 96.9758% (0.38 5.38 108.28) = 100.000% kept QD PHE 55 - HB3 PRO 52 6.43 +/- 0.89 0.358% * 0.0956% (0.10 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 8.87 +/- 1.88 0.067% * 0.0494% (0.05 0.02 0.02) = 0.000% HN THR 23 - QB LYS+ 81 11.93 +/- 1.63 0.006% * 0.3950% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 15.39 +/- 2.49 0.002% * 0.8868% (0.92 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 16.09 +/- 1.63 0.001% * 0.4307% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.11 +/- 2.14 0.000% * 0.8333% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 19.24 +/- 1.49 0.000% * 0.1017% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 17.33 +/- 1.60 0.001% * 0.0414% (0.04 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 20.15 +/- 1.01 0.000% * 0.0453% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 26.40 +/- 1.16 0.000% * 0.1300% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 21.53 +/- 1.11 0.000% * 0.0149% (0.02 0.02 0.02) = 0.000% Distance limit 2.86 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 = 5.46, residual support = 108.3: O HN LYS+ 81 - HA LYS+ 81 2.81 +/- 0.05 99.992% * 99.3765% (0.87 5.46 108.28) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 16.13 +/- 2.78 0.005% * 0.1882% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 17.10 +/- 1.00 0.002% * 0.2209% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.69 +/- 1.75 0.001% * 0.1576% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 27.88 +/- 0.92 0.000% * 0.0568% (0.14 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.456, support = 4.03, residual support = 35.2: HA LEU 80 - QG LYS+ 81 4.41 +/- 0.68 46.606% * 85.3421% (0.38 4.62 40.65) = 86.570% kept HA ASP- 78 - QG LYS+ 81 4.29 +/- 1.44 52.379% * 11.7701% (0.98 0.24 0.02) = 13.419% kept HA THR 23 - QG LYS+ 81 9.41 +/- 2.12 0.601% * 0.7529% (0.76 0.02 0.02) = 0.010% HB THR 23 - QG LYS+ 81 10.77 +/- 1.84 0.237% * 0.2457% (0.25 0.02 0.02) = 0.001% HA PHE 45 - QG LYS+ 81 11.13 +/- 0.84 0.095% * 0.1520% (0.15 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 33 15.76 +/- 0.99 0.014% * 0.3605% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 15.48 +/- 1.56 0.018% * 0.1176% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 14.26 +/- 0.48 0.025% * 0.0334% (0.03 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 16.95 +/- 0.97 0.009% * 0.0728% (0.07 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 20.42 +/- 1.81 0.004% * 0.1657% (0.17 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.58 +/- 0.64 0.003% * 0.2125% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 24.14 +/- 1.11 0.001% * 0.4623% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 21.54 +/- 2.67 0.002% * 0.1770% (0.18 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 20.38 +/- 2.63 0.003% * 0.0814% (0.08 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 21.90 +/- 1.75 0.002% * 0.0541% (0.05 0.02 0.02) = 0.000% Distance limit 3.84 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 = 3.69, residual support = 34.9: O HN SER 82 - HB3 SER 82 3.03 +/- 0.21 100.000% * 97.4827% (0.41 3.69 34.86) = 100.000% kept HN GLY 16 - HB3 SER 82 28.68 +/- 1.62 0.000% * 1.2587% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 29.13 +/- 2.09 0.000% * 1.2587% (0.98 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.314, support = 3.84, residual support = 17.0: HN VAL 83 - HB2 SER 82 3.24 +/- 0.19 54.687% * 33.0760% (0.24 4.10 20.97) = 50.258% kept O HN TRP 49 - HA SER 48 3.57 +/- 0.02 30.629% * 52.4232% (0.40 3.86 14.51) = 44.614% kept HN CYS 50 - HA SER 48 4.04 +/- 0.11 14.561% * 12.6741% (0.36 1.04 0.02) = 5.128% kept HE22 GLN 30 - HA VAL 70 10.64 +/- 1.62 0.073% * 0.0766% (0.11 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 16.16 +/- 2.31 0.009% * 0.4941% (0.72 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 13.78 +/- 2.07 0.031% * 0.0885% (0.13 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 16.98 +/- 1.95 0.004% * 0.4441% (0.65 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 18.98 +/- 3.54 0.002% * 0.2205% (0.32 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 18.35 +/- 1.66 0.002% * 0.1211% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 24.18 +/- 0.24 0.000% * 0.1542% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 25.81 +/- 0.28 0.000% * 0.1716% (0.25 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 26.21 +/- 2.25 0.000% * 0.0560% (0.08 0.02 0.02) = 0.000% Distance limit 3.93 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 = 4.31, residual support = 34.9: O HN SER 82 - HB2 SER 82 2.15 +/- 0.33 99.847% * 95.5871% (0.39 4.31 34.86) = 99.999% kept HN GLY 16 - HA VAL 70 6.89 +/- 0.88 0.139% * 0.3676% (0.32 0.02 0.02) = 0.001% HN SER 82 - HA SER 48 13.09 +/- 2.30 0.013% * 0.2438% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 18.45 +/- 0.55 0.000% * 0.3676% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.29 +/- 0.67 0.000% * 0.5813% (0.51 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 24.12 +/- 0.70 0.000% * 0.5813% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 28.47 +/- 1.64 0.000% * 1.0586% (0.93 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 29.74 +/- 1.80 0.000% * 1.0586% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 27.08 +/- 1.76 0.000% * 0.1542% (0.14 0.02 0.02) = 0.000% Distance limit 3.95 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 = 5.34, residual support = 42.0: HN ALA 84 - HB VAL 83 3.14 +/- 0.21 99.992% * 98.8152% (0.44 5.34 42.03) = 100.000% kept HN LYS+ 111 - HB VAL 83 17.71 +/- 2.39 0.004% * 0.3700% (0.44 0.02 0.02) = 0.000% HE21 GLN 32 - HB VAL 83 23.64 +/- 3.67 0.001% * 0.6817% (0.80 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 18.58 +/- 1.28 0.003% * 0.1331% (0.16 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 1 structures by 0.05 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.82, residual support = 87.3: O HN VAL 83 - HB VAL 83 2.34 +/- 0.29 99.994% * 99.2745% (0.65 4.82 87.28) = 100.000% kept HN CYS 50 - HB VAL 83 14.24 +/- 1.25 0.002% * 0.5677% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 13.69 +/- 1.69 0.004% * 0.1578% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.95, support = 0.0197, residual support = 0.0197: HZ2 TRP 87 - HA ALA 84 8.13 +/- 0.52 95.495% * 31.7530% (0.96 0.02 0.02) = 97.081% kept HD21 ASN 28 - HA ALA 84 17.11 +/- 2.65 1.662% * 30.7120% (0.93 0.02 0.02) = 1.634% kept QE PHE 60 - HA ALA 84 16.13 +/- 1.35 1.847% * 16.7431% (0.51 0.02 0.02) = 0.990% HN ILE 56 - HA ALA 84 18.00 +/- 0.94 0.865% * 8.8482% (0.27 0.02 0.02) = 0.245% HN LEU 63 - HA ALA 84 24.62 +/- 0.79 0.131% * 11.9438% (0.36 0.02 0.02) = 0.050% Distance limit 3.42 A violated in 20 structures by 4.68 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.807, support = 0.02, residual support = 0.02: QE PHE 45 - HA ALA 84 10.00 +/- 1.77 97.742% * 37.7702% (0.81 0.02 0.02) = 97.707% kept QD PHE 72 - HA ALA 84 20.39 +/- 0.84 1.783% * 43.6396% (0.93 0.02 0.02) = 2.060% kept HZ PHE 72 - HA ALA 84 25.44 +/- 1.32 0.475% * 18.5902% (0.40 0.02 0.02) = 0.234% Distance limit 3.96 A violated in 20 structures by 6.00 A, eliminated. Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.44, residual support = 14.5: HB ILE 89 - HA ALA 84 1.84 +/- 0.06 100.000% * 98.5335% (0.91 1.44 14.46) = 100.000% kept QG1 ILE 56 - HA ALA 84 15.49 +/- 0.89 0.000% * 0.6481% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 27.76 +/- 1.81 0.000% * 0.8184% (0.55 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.76, support = 3.27, residual support = 30.3: QG2 VAL 83 - HA ALA 84 3.48 +/- 0.17 59.516% * 47.7123% (0.66 3.55 42.03) = 57.341% kept QD1 ILE 89 - HA ALA 84 3.72 +/- 0.16 40.478% * 52.1902% (0.89 2.89 14.46) = 42.659% kept QD2 LEU 31 - HA ALA 84 16.67 +/- 1.85 0.006% * 0.0975% (0.24 0.02 0.02) = 0.000% Distance limit 3.67 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 = 2.88, residual support = 14.5: HG13 ILE 89 - HA ALA 84 2.15 +/- 0.23 100.000% *100.0000% (0.55 2.88 14.46) = 100.000% kept Distance limit 3.74 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 = 0.763, support = 3.65, residual support = 30.0: QG2 VAL 83 - QB ALA 84 4.10 +/- 0.27 64.701% * 40.8669% (0.66 1.00 3.56 42.03) = 56.269% kept QD1 ILE 89 - QB ALA 84 4.55 +/- 0.11 35.247% * 58.2988% (0.89 1.00 3.78 14.46) = 43.730% kept T QD2 LEU 31 - QB ALA 84 13.94 +/- 1.53 0.052% * 0.8343% (0.24 10.00 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.11 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.81, residual support = 14.5: HG13 ILE 89 - QB ALA 84 3.76 +/- 0.07 100.000% *100.0000% (0.55 3.81 14.46) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.09 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.02: QD PHE 45 - QB ALA 84 7.88 +/- 1.17 99.613% * 73.1356% (0.87 0.02 0.02) = 99.927% kept HD2 HIS 122 - QB ALA 84 22.05 +/- 0.96 0.251% * 14.2817% (0.17 0.02 0.02) = 0.049% HE22 GLN 116 - QB ALA 84 25.14 +/- 0.95 0.137% * 12.5826% (0.15 0.02 0.02) = 0.024% Distance limit 3.88 A violated in 20 structures by 3.99 A, eliminated. Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 0.02, residual support = 0.02: HN TRP 49 - QB ALA 84 8.98 +/- 1.83 95.830% * 28.9138% (0.59 0.02 0.02) = 93.650% kept HE22 GLN 30 - QB ALA 84 17.15 +/- 1.80 3.980% * 46.0056% (0.93 0.02 0.02) = 6.189% kept HD22 ASN 69 - QB ALA 84 27.06 +/- 0.77 0.190% * 25.0806% (0.51 0.02 0.02) = 0.161% Distance limit 4.09 A violated in 19 structures by 4.82 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 18.1: O HN SER 85 - QB SER 85 2.19 +/- 0.13 99.866% * 98.6335% (0.99 3.15 18.09) = 100.000% kept HN SER 85 - QB SER 48 11.04 +/- 2.16 0.125% * 0.1526% (0.24 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.36 +/- 0.66 0.006% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 85 15.78 +/- 1.11 0.001% * 0.1406% (0.22 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 23.65 +/- 3.06 0.000% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.72 +/- 0.51 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.96 +/- 0.88 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 23.91 +/- 0.85 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 25.71 +/- 2.68 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 25.99 +/- 1.35 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 21.93 +/- 0.67 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.64 +/- 0.79 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.4: HN ASP- 86 - QB SER 85 3.03 +/- 0.05 99.852% * 97.6193% (0.87 3.33 13.42) = 100.000% kept HN ASP- 86 - QB SER 48 12.80 +/- 2.12 0.076% * 0.1428% (0.21 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 85 20.20 +/- 2.88 0.001% * 0.6620% (0.98 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.65 +/- 0.71 0.060% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 21.46 +/- 2.60 0.001% * 0.5408% (0.80 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.53 +/- 0.86 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.69 +/- 0.85 0.001% * 0.1319% (0.20 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.53 +/- 0.80 0.003% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 23.56 +/- 0.69 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 24.95 +/- 0.73 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 25.54 +/- 1.88 0.000% * 0.0904% (0.13 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 25.49 +/- 0.77 0.000% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 19.45 +/- 0.73 0.001% * 0.0141% (0.02 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 27.34 +/- 2.11 0.000% * 0.0914% (0.14 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 31.80 +/- 2.39 0.000% * 0.1504% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.11 +/- 1.11 0.001% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 25.67 +/- 1.66 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.87 +/- 1.00 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.14, residual support = 17.0: O HN SER 117 - QB SER 117 2.16 +/- 0.15 100.000% * 91.5744% (0.12 3.14 16.96) = 100.000% kept HN SER 117 - QB SER 85 27.34 +/- 1.04 0.000% * 3.7743% (0.80 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.64 +/- 0.66 0.000% * 0.9203% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 20.58 +/- 0.71 0.000% * 0.4117% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.80 +/- 0.67 0.000% * 0.6507% (0.14 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 29.26 +/- 0.97 0.000% * 2.6686% (0.57 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 18.1: O HN SER 85 - HA SER 85 2.76 +/- 0.03 99.998% * 99.3061% (0.99 3.65 18.09) = 100.000% kept HN THR 94 - HA SER 85 16.89 +/- 0.83 0.002% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 27.61 +/- 2.56 0.000% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 29.66 +/- 2.19 0.000% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.39 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 = 40.9: O HN ASP- 86 - HB3 ASP- 86 2.98 +/- 0.55 99.998% * 98.1295% (0.95 3.56 40.95) = 100.000% kept HN GLN 30 - HB3 ASP- 86 23.31 +/- 2.52 0.001% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 22.10 +/- 2.56 0.001% * 0.3301% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 26.57 +/- 3.82 0.000% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 27.97 +/- 3.46 0.000% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 35.48 +/- 2.70 0.000% * 0.4006% (0.69 0.02 0.02) = 0.000% Distance limit 3.55 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 = 40.9: O HN ASP- 86 - HB2 ASP- 86 2.32 +/- 0.32 100.000% * 97.0472% (0.49 4.87 40.95) = 100.000% kept HN GLN 30 - HB2 ASP- 86 22.59 +/- 2.45 0.000% * 0.4633% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 26.13 +/- 3.46 0.000% * 0.7553% (0.92 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 27.39 +/- 3.17 0.000% * 0.7897% (0.97 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 21.40 +/- 2.50 0.000% * 0.1263% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 34.70 +/- 2.62 0.000% * 0.8183% (1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.393, support = 3.59, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.24 +/- 0.27 94.764% * 38.7490% (0.38 3.60 22.32) = 92.291% kept HE3 TRP 87 - HB2 ASP- 86 5.49 +/- 0.61 5.162% * 59.4051% (0.61 3.42 22.32) = 7.708% kept HN ALA 91 - HB2 ASP- 86 10.96 +/- 0.42 0.070% * 0.5425% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 18.54 +/- 2.04 0.003% * 0.5534% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASP- 86 25.22 +/- 1.08 0.000% * 0.5143% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 30.48 +/- 2.91 0.000% * 0.2358% (0.41 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.02 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.7: T HA VAL 83 - HB2 ASP- 86 2.69 +/- 0.42 99.237% * 98.2344% (0.22 10.00 2.25 10.73) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 6.15 +/- 0.66 0.759% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HD3 PRO 52 - HB2 ASP- 86 17.59 +/- 1.05 0.002% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.99 +/- 0.98 0.001% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 ASP- 86 25.18 +/- 2.38 0.000% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 24.71 +/- 0.90 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 29.15 +/- 3.47 0.000% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 30.13 +/- 2.38 0.000% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 33.15 +/- 2.30 0.000% * 0.0773% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 40.9: O HN ASP- 86 - HA ASP- 86 2.77 +/- 0.02 99.999% * 96.4710% (0.49 4.05 40.95) = 100.000% kept HN GLN 30 - HA ASP- 86 24.99 +/- 2.57 0.000% * 0.5537% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA ASP- 86 28.80 +/- 3.47 0.000% * 0.9027% (0.92 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 30.18 +/- 3.02 0.000% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 23.64 +/- 2.70 0.000% * 0.1509% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 37.21 +/- 2.61 0.000% * 0.9779% (1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 69.3: HE3 TRP 87 - HA TRP 87 3.30 +/- 0.05 99.882% * 98.4746% (0.99 3.31 69.26) = 99.999% kept HN ALA 91 - HA TRP 87 10.20 +/- 0.30 0.117% * 0.5211% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 22.61 +/- 1.45 0.001% * 0.3161% (0.53 0.02 0.02) = 0.000% HN ALA 61 - HA TRP 87 26.81 +/- 0.86 0.000% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 33.04 +/- 0.83 0.000% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.30 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 69.3: O HE3 TRP 87 - HB2 TRP 87 2.47 +/- 0.02 99.973% * 98.3315% (0.99 3.02 69.26) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.77 +/- 0.28 0.026% * 0.5699% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 22.25 +/- 1.27 0.000% * 0.3457% (0.53 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 87 25.68 +/- 1.23 0.000% * 0.6065% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 32.15 +/- 0.99 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.99, support = 0.02, residual support = 68.4: O HE3 TRP 87 - HB3 TRP 87 4.02 +/- 0.01 98.545% * 28.0743% (0.99 0.02 69.26) = 98.726% kept HN ALA 91 - HB3 TRP 87 8.16 +/- 0.24 1.447% * 24.5699% (0.87 0.02 0.02) = 1.269% kept HN TRP 27 - HB3 TRP 87 20.97 +/- 1.24 0.005% * 14.9024% (0.53 0.02 0.02) = 0.003% HN ALA 61 - HB3 TRP 87 24.16 +/- 1.15 0.002% * 26.1473% (0.92 0.02 0.02) = 0.002% HN GLN 17 - HB3 TRP 87 30.65 +/- 0.94 0.001% * 6.3061% (0.22 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 2.26, residual support = 20.8: QD1 ILE 89 - HB2 TRP 87 3.25 +/- 0.17 97.254% * 67.6421% (0.90 2.28 21.01) = 98.688% kept QG2 VAL 83 - HB2 TRP 87 6.12 +/- 0.39 2.744% * 31.8766% (1.00 0.96 8.23) = 1.312% kept QD2 LEU 31 - HB2 TRP 87 19.73 +/- 1.81 0.002% * 0.4813% (0.73 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.9, residual support = 21.0: T QD1 ILE 89 - HB3 TRP 87 1.95 +/- 0.11 99.596% * 99.8495% (0.45 10.00 3.90 21.01) = 100.000% kept QG2 VAL 83 - HB3 TRP 87 5.20 +/- 0.37 0.403% * 0.0496% (0.22 1.00 0.02 8.23) = 0.000% QG2 VAL 75 - HB3 TRP 87 14.31 +/- 0.92 0.001% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 20.14 +/- 1.49 0.000% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 21.0: HG12 ILE 89 - HB3 TRP 87 2.12 +/- 0.25 99.963% * 54.8868% (0.22 0.75 21.01) = 99.996% kept QB ALA 91 - HB3 TRP 87 9.14 +/- 0.71 0.035% * 5.7027% (0.87 0.02 0.02) = 0.004% QG2 ILE 56 - HB3 TRP 87 14.61 +/- 1.13 0.001% * 2.7027% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 TRP 87 19.06 +/- 0.77 0.000% * 5.8960% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.50 +/- 2.26 0.001% * 1.1513% (0.18 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 26.13 +/- 1.31 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 27.36 +/- 1.08 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 27.85 +/- 1.42 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 22.96 +/- 1.66 0.000% * 1.6393% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 30.76 +/- 2.23 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 33.54 +/- 2.76 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 10.6: O HN ALA 88 - HA ALA 88 2.32 +/- 0.18 99.999% * 91.1240% (0.38 1.63 10.56) = 100.000% kept HN PHE 55 - HA ALA 88 20.37 +/- 1.26 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 18.78 +/- 1.28 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ALA 88 26.53 +/- 1.99 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 28.01 +/- 0.46 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.01 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.8, residual support = 10.6: O HN ALA 88 - QB ALA 88 2.56 +/- 0.15 99.997% * 91.8873% (0.38 1.80 10.56) = 100.000% kept HN PHE 55 - QB ALA 88 17.31 +/- 1.02 0.001% * 2.3584% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 16.12 +/- 0.99 0.002% * 1.2189% (0.45 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 88 23.76 +/- 1.47 0.000% * 2.3584% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 24.19 +/- 0.39 0.000% * 2.1770% (0.80 0.02 0.02) = 0.000% Distance limit 3.43 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 = 211.1: QD1 ILE 89 - HA ILE 89 2.90 +/- 0.36 98.595% * 99.6619% (0.92 5.98 211.07) = 99.996% kept QG2 VAL 83 - HA ILE 89 6.16 +/- 0.52 1.402% * 0.2481% (0.69 0.02 0.02) = 0.004% QD2 LEU 31 - HA ILE 89 18.59 +/- 1.32 0.002% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.05 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.2, residual support = 37.0: O HN GLN 90 - HA ILE 89 2.24 +/- 0.04 99.985% * 99.4745% (0.99 6.20 37.00) = 100.000% kept HN SER 82 - HA ILE 89 10.50 +/- 0.18 0.010% * 0.1452% (0.45 0.02 0.02) = 0.000% HN GLY 109 - HA ILE 89 11.96 +/- 1.03 0.005% * 0.0900% (0.28 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 25.16 +/- 1.33 0.000% * 0.2904% (0.90 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 211.1: O HN ILE 89 - HA ILE 89 2.84 +/- 0.03 99.999% * 98.8590% (0.76 5.91 211.07) = 100.000% kept HN CYS 21 - HA ILE 89 19.31 +/- 0.78 0.001% * 0.3925% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 24.49 +/- 0.97 0.000% * 0.4140% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 32.47 +/- 1.44 0.000% * 0.2478% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 28.56 +/- 1.46 0.000% * 0.0866% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.914, support = 2.43, residual support = 8.59: HN ALA 91 - HA ILE 89 4.19 +/- 0.15 78.104% * 79.9596% (0.95 2.49 7.85) = 94.381% kept HD1 TRP 87 - HA ILE 89 5.26 +/- 0.19 20.527% * 18.0847% (0.38 1.42 21.01) = 5.610% kept HE3 TRP 87 - HA ILE 89 8.25 +/- 0.18 1.358% * 0.4119% (0.61 0.02 21.01) = 0.008% HN TRP 27 - HA ILE 89 20.25 +/- 1.12 0.006% * 0.6554% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 21.85 +/- 0.76 0.004% * 0.6091% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 31.62 +/- 1.19 0.000% * 0.2792% (0.41 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.22 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 211.0: O T QD1 ILE 89 - HB ILE 89 3.01 +/- 0.12 79.802% * 99.6065% (0.74 10.00 5.31 211.07) = 99.982% kept QG2 VAL 83 - HB ILE 89 3.96 +/- 0.42 16.797% * 0.0741% (0.55 1.00 0.02 0.02) = 0.016% T QD2 LEU 31 - HB VAL 43 5.54 +/- 0.78 3.336% * 0.0588% (0.04 10.00 0.02 0.02) = 0.002% T QD1 ILE 89 - HB VAL 43 13.18 +/- 1.60 0.013% * 0.2175% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 83 - HB VAL 43 11.09 +/- 2.46 0.049% * 0.0162% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 16.59 +/- 1.69 0.003% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.06 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 211.1: O T HG13 ILE 89 - HB ILE 89 2.26 +/- 0.06 99.999% * 99.7821% (0.78 10.00 4.97 211.07) = 100.000% kept T HG13 ILE 89 - HB VAL 43 16.08 +/- 1.65 0.001% * 0.2179% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.48, residual support = 211.1: O HN ILE 89 - HB ILE 89 2.67 +/- 0.09 99.925% * 98.4290% (0.61 5.48 211.07) = 100.000% kept HN CYS 21 - HB VAL 43 9.51 +/- 0.46 0.055% * 0.0920% (0.16 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 17.13 +/- 0.77 0.002% * 0.4215% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.68 +/- 0.43 0.004% * 0.0971% (0.17 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 12.67 +/- 0.80 0.010% * 0.0203% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.38 +/- 0.85 0.003% * 0.0581% (0.10 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 24.00 +/- 1.23 0.000% * 0.4445% (0.76 0.02 0.02) = 0.000% HN ILE 89 - HB VAL 43 18.15 +/- 1.48 0.001% * 0.0784% (0.13 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 30.16 +/- 1.80 0.000% * 0.2661% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 26.10 +/- 1.80 0.000% * 0.0930% (0.16 0.02 0.02) = 0.000% Distance limit 3.21 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 13.72 +/- 1.22 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.44 A violated in 20 structures by 10.29 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 21.0: HD1 TRP 87 - QG2 ILE 89 3.96 +/- 0.06 99.956% * 92.1763% (0.95 0.75 21.01) = 99.999% kept HN TRP 27 - QG2 ILE 89 15.00 +/- 0.87 0.036% * 0.8864% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 ILE 89 21.40 +/- 1.08 0.004% * 2.0807% (0.80 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 89 24.15 +/- 1.15 0.002% * 2.4580% (0.95 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 89 24.08 +/- 1.01 0.002% * 2.3987% (0.92 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.47 A, kept. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.05, residual support = 37.0: HN GLN 90 - QG2 ILE 89 2.56 +/- 0.27 99.880% * 99.1665% (0.61 7.05 37.00) = 99.999% kept HN SER 82 - QG2 ILE 89 8.24 +/- 0.35 0.118% * 0.4281% (0.92 0.02 0.02) = 0.001% HN ILE 103 - QG2 ILE 89 18.89 +/- 1.24 0.001% * 0.1907% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 18.25 +/- 1.16 0.001% * 0.0716% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 23.16 +/- 0.69 0.000% * 0.1431% (0.31 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 0.02, residual support = 0.02: T HB2 PHE 45 - QG2 ILE 89 7.73 +/- 0.81 86.994% * 86.3628% (0.97 10.00 0.02 0.02) = 98.632% kept QE LYS+ 111 - QG2 ILE 89 11.45 +/- 1.15 10.177% * 8.9290% (1.00 1.00 0.02 0.02) = 1.193% kept HB2 CYS 21 - QG2 ILE 89 14.03 +/- 0.87 2.829% * 4.7082% (0.53 1.00 0.02 0.02) = 0.175% Distance limit 3.88 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.351, support = 3.68, residual support = 24.3: QG GLN 90 - QG2 ILE 89 4.57 +/- 0.56 27.355% * 76.9206% (0.15 5.49 37.00) = 65.536% kept HG2 MET 92 - QG2 ILE 89 3.91 +/- 1.76 70.663% * 15.6379% (0.73 0.24 0.02) = 34.417% kept HB2 GLU- 79 - QG2 ILE 89 9.24 +/- 1.35 1.056% * 1.0281% (0.57 0.02 0.02) = 0.034% HG2 PRO 52 - QG2 ILE 89 7.46 +/- 1.12 0.847% * 0.4043% (0.22 0.02 0.02) = 0.011% QG GLU- 114 - QG2 ILE 89 12.50 +/- 1.09 0.038% * 1.1748% (0.65 0.02 0.02) = 0.001% HB2 ASP- 44 - QG2 ILE 89 12.77 +/- 0.77 0.032% * 0.5049% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 89 16.78 +/- 0.65 0.007% * 0.3594% (0.20 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 89 22.07 +/- 1.06 0.001% * 0.6816% (0.38 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 22.56 +/- 1.99 0.001% * 0.4528% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 26.55 +/- 1.16 0.000% * 1.3187% (0.73 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 29.10 +/- 2.80 0.000% * 1.5169% (0.84 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 1 structures by 0.05 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.577, support = 0.0199, residual support = 0.0199: T HB3 PHE 45 - QG2 ILE 89 7.10 +/- 0.68 46.792% * 55.6027% (0.49 10.00 0.02 0.02) = 81.671% kept HB3 ASP- 86 - QG2 ILE 89 7.01 +/- 0.50 49.999% * 11.4232% (1.00 1.00 0.02 0.02) = 17.929% kept QE LYS+ 112 - QG2 ILE 89 14.22 +/- 1.52 1.011% * 5.5603% (0.49 1.00 0.02 0.02) = 0.177% HG3 MET 96 - QG2 ILE 89 14.01 +/- 1.26 0.806% * 3.8966% (0.34 1.00 0.02 0.02) = 0.099% HB VAL 107 - QG2 ILE 89 13.18 +/- 1.07 1.180% * 1.7625% (0.15 1.00 0.02 0.02) = 0.065% HB3 ASP- 62 - QG2 ILE 89 19.41 +/- 0.83 0.111% * 8.7299% (0.76 1.00 0.02 0.02) = 0.030% HG2 GLU- 29 - QG2 ILE 89 20.36 +/- 0.88 0.083% * 11.0242% (0.97 1.00 0.02 0.02) = 0.029% HG2 GLU- 36 - QG2 ILE 89 26.40 +/- 1.51 0.018% * 2.0006% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 2.27, residual support = 13.6: QB ALA 84 - QG2 ILE 89 3.56 +/- 0.31 89.666% * 42.2319% (0.49 2.09 14.46) = 90.457% kept QB ALA 88 - QG2 ILE 89 5.41 +/- 0.12 7.773% * 51.1536% (0.31 3.99 5.44) = 9.498% kept HB3 LEU 80 - QG2 ILE 89 7.20 +/- 0.81 1.907% * 0.8244% (0.99 0.02 0.02) = 0.038% HB3 PRO 93 - QG2 ILE 89 8.78 +/- 0.78 0.482% * 0.3729% (0.45 0.02 0.02) = 0.004% HG2 LYS+ 111 - QG2 ILE 89 11.92 +/- 1.35 0.081% * 0.8027% (0.97 0.02 0.02) = 0.002% HB3 ASP- 44 - QG2 ILE 89 12.27 +/- 0.69 0.065% * 0.7215% (0.87 0.02 0.02) = 0.001% HB2 LEU 63 - QG2 ILE 89 17.47 +/- 0.75 0.007% * 0.7868% (0.95 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 ILE 89 18.35 +/- 1.18 0.006% * 0.8244% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QG2 ILE 89 17.31 +/- 1.62 0.009% * 0.5045% (0.61 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 21.87 +/- 1.02 0.002% * 0.6039% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 23.39 +/- 0.98 0.001% * 0.6356% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 26.36 +/- 1.51 0.001% * 0.5380% (0.65 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.27 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.64, residual support = 211.1: O T HG13 ILE 89 - QG2 ILE 89 2.85 +/- 0.21 100.000% *100.0000% (0.98 10.00 5.64 211.07) = 100.000% kept Distance limit 3.11 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 = 6.25, residual support = 211.1: T QD1 ILE 89 - QG2 ILE 89 1.74 +/- 0.07 98.851% * 99.2348% (0.92 10.00 6.25 211.07) = 99.991% kept T QG2 VAL 83 - QG2 ILE 89 3.88 +/- 0.47 1.148% * 0.7384% (0.69 10.00 0.02 0.02) = 0.009% QD2 LEU 31 - QG2 ILE 89 13.70 +/- 1.07 0.000% * 0.0268% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 5.46, residual support = 211.1: O T QD1 ILE 89 - HG12 ILE 89 2.15 +/- 0.01 98.383% * 99.4549% (0.92 10.00 5.46 211.07) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 4.54 +/- 0.53 1.611% * 0.0740% (0.69 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HG3 LYS+ 99 11.57 +/- 1.27 0.005% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 23.80 +/- 1.80 0.000% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 18.07 +/- 1.64 0.000% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 22.02 +/- 2.77 0.000% * 0.0300% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.11, residual support = 211.1: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.11 211.07) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 29.18 +/- 2.00 0.000% * 0.4039% (0.40 10.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.888, support = 5.22, residual support = 209.1: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 86.790% * 94.0110% (0.90 10.00 5.27 211.07) = 99.052% kept QG2 VAL 83 - HG13 ILE 89 3.19 +/- 0.57 13.210% * 5.9128% (1.00 1.00 1.13 0.02) = 0.948% QD2 LEU 31 - HG13 ILE 89 16.78 +/- 1.72 0.000% * 0.0761% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 5.64, residual support = 211.1: O T QG2 ILE 89 - HG13 ILE 89 2.85 +/- 0.21 98.005% * 99.9734% (0.84 10.00 5.64 211.07) = 99.999% kept QG1 VAL 83 - HG13 ILE 89 5.65 +/- 0.55 1.995% * 0.0266% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 3.43 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 = 211.1: O T HB ILE 89 - HG13 ILE 89 2.26 +/- 0.06 99.954% * 98.8208% (0.49 10.00 4.97 211.07) = 100.000% kept QD LYS+ 81 - HG13 ILE 89 8.84 +/- 1.05 0.045% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG13 ILE 89 16.08 +/- 1.65 0.001% * 0.9882% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 27.39 +/- 2.10 0.000% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 27.11 +/- 1.87 0.000% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.44, residual support = 211.1: HN ILE 89 - HG13 ILE 89 2.71 +/- 0.37 99.998% * 98.7605% (0.76 5.44 211.07) = 100.000% kept HN CYS 21 - HG13 ILE 89 18.30 +/- 0.76 0.001% * 0.4264% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 24.52 +/- 1.73 0.000% * 0.4498% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 30.38 +/- 1.86 0.000% * 0.2692% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 26.38 +/- 1.79 0.000% * 0.0941% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 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 = 5.63, residual support = 211.1: HN ILE 89 - HG12 ILE 89 1.90 +/- 0.04 99.996% * 98.1862% (0.76 5.63 211.07) = 100.000% kept HN SER 37 - HG3 LYS+ 99 11.44 +/- 1.28 0.003% * 0.1048% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 15.09 +/- 0.68 0.000% * 0.1751% (0.38 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 19.62 +/- 0.71 0.000% * 0.4093% (0.90 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 14.28 +/- 1.12 0.001% * 0.0366% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 20.51 +/- 1.14 0.000% * 0.1660% (0.36 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 25.17 +/- 1.56 0.000% * 0.4318% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 31.90 +/- 1.79 0.000% * 0.2584% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 27.94 +/- 1.72 0.000% * 0.0903% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 31.45 +/- 1.70 0.000% * 0.1415% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 50.60 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 211.1: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 211.07) = 100.000% kept Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.25, residual support = 211.1: T QG2 ILE 89 - QD1 ILE 89 1.74 +/- 0.07 99.880% * 99.7342% (0.84 10.00 6.25 211.07) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 5.60 +/- 0.74 0.120% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 50.60 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.46, residual support = 211.1: O T HG12 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 99.993% * 99.2664% (1.00 10.00 5.46 211.07) = 100.000% kept HG3 LYS+ 111 - QD1 ILE 89 12.21 +/- 1.87 0.004% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 89 13.83 +/- 0.89 0.002% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 23.80 +/- 1.80 0.000% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 17.86 +/- 2.09 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 21.28 +/- 1.26 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 21.10 +/- 1.55 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 20.80 +/- 1.20 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.31, residual support = 211.1: O T HB ILE 89 - QD1 ILE 89 3.01 +/- 0.12 99.729% * 98.8208% (0.49 10.00 5.31 211.07) = 100.000% kept QD LYS+ 81 - QD1 ILE 89 8.84 +/- 1.03 0.253% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% T HB VAL 43 - QD1 ILE 89 13.18 +/- 1.60 0.017% * 0.9882% (0.49 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 22.24 +/- 1.86 0.001% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 22.02 +/- 1.71 0.001% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.537, support = 0.0197, residual support = 0.0197: T HB3 MET 96 - QD1 ILE 89 12.48 +/- 1.87 67.302% * 63.9859% (0.53 10.00 0.02 0.02) = 93.234% kept HB3 ARG+ 54 - QD1 ILE 89 15.06 +/- 1.04 23.409% * 10.5495% (0.87 1.00 0.02 0.02) = 5.347% kept HB VAL 18 - QD1 ILE 89 19.50 +/- 0.99 4.728% * 7.3765% (0.61 1.00 0.02 0.02) = 0.755% HB2 LEU 40 - QD1 ILE 89 22.46 +/- 1.52 1.876% * 10.9071% (0.90 1.00 0.02 0.02) = 0.443% HB2 LEU 67 - QD1 ILE 89 22.46 +/- 1.29 1.876% * 4.1485% (0.34 1.00 0.02 0.02) = 0.168% HB3 GLU- 14 - QD1 ILE 89 26.69 +/- 2.41 0.810% * 3.0326% (0.25 1.00 0.02 0.02) = 0.053% Distance limit 3.47 A violated in 20 structures by 8.27 A, eliminated. Peak unassigned. Peak 2985 (2.49, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.9, residual support = 21.0: T HB3 TRP 87 - QD1 ILE 89 1.95 +/- 0.11 99.999% * 99.8369% (0.76 10.00 3.90 21.01) = 100.000% kept HG3 MET 96 - QD1 ILE 89 14.29 +/- 1.96 0.001% * 0.0177% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - QD1 ILE 89 19.94 +/- 1.61 0.000% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 26.88 +/- 1.92 0.000% * 0.0363% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 50.60 ppm): 2 chemical-shift based assignments, quality = 0.475, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 17.37 +/- 1.20 46.993% * 62.4025% (0.57 0.02 0.02) = 59.537% kept HB THR 118 - QD1 ILE 89 17.07 +/- 1.79 53.007% * 37.5975% (0.34 0.02 0.02) = 40.463% kept Distance limit 2.85 A violated in 20 structures by 12.46 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.442, support = 0.0197, residual support = 0.0197: QD PHE 45 - QD1 ILE 89 7.95 +/- 1.14 99.261% * 16.2393% (0.45 0.02 0.02) = 98.529% kept HD2 HIS 122 - QD1 ILE 89 20.18 +/- 1.75 0.410% * 35.9010% (0.99 0.02 0.02) = 0.900% HE22 GLN 116 - QD1 ILE 89 22.75 +/- 1.62 0.228% * 35.5043% (0.98 0.02 0.02) = 0.495% HE22 GLN 17 - QD1 ILE 89 26.05 +/- 0.84 0.100% * 12.3555% (0.34 0.02 0.02) = 0.076% Distance limit 3.74 A violated in 20 structures by 4.20 A, eliminated. Peak unassigned. Peak 2988 (7.69, 0.09, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 2.46, residual support = 21.0: HN TRP 87 - QD1 ILE 89 3.91 +/- 0.16 79.895% * 79.0861% (0.97 2.48 21.01) = 94.122% kept HE3 TRP 87 - QD1 ILE 89 4.93 +/- 0.16 20.102% * 19.6305% (0.28 2.14 21.01) = 5.878% kept HN GLN 17 - QD1 ILE 89 23.44 +/- 0.99 0.002% * 0.6596% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 26.27 +/- 1.73 0.001% * 0.6239% (0.95 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.05 A, kept. Peak 2989 (7.92, 0.09, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.8, residual support = 211.1: HN ILE 89 - QD1 ILE 89 3.49 +/- 0.27 99.979% * 98.8379% (0.76 5.80 211.07) = 100.000% kept HN CYS 21 - QD1 ILE 89 15.72 +/- 1.04 0.014% * 0.3998% (0.90 0.02 0.02) = 0.000% HN ILE 119 - QD1 ILE 89 19.34 +/- 1.73 0.004% * 0.4217% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 25.46 +/- 1.75 0.001% * 0.2524% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 22.34 +/- 1.69 0.002% * 0.0882% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.11, residual support = 95.1: HN GLN 90 - QG GLN 90 2.93 +/- 0.66 99.979% * 99.2829% (0.69 6.11 95.09) = 100.000% kept HN GLY 109 - QG GLN 90 12.71 +/- 0.95 0.020% * 0.3248% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 25.26 +/- 0.88 0.000% * 0.3923% (0.83 0.02 0.02) = 0.000% Distance limit 3.77 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 = 5.68, residual support = 95.1: O HN GLN 90 - HB3 GLN 90 2.95 +/- 0.41 99.949% * 99.4264% (0.83 5.68 95.09) = 100.000% kept HN SER 82 - HB3 GLN 90 12.53 +/- 0.87 0.024% * 0.1584% (0.37 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLN 90 12.58 +/- 0.82 0.027% * 0.0982% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 27.29 +/- 0.64 0.000% * 0.3169% (0.75 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.88, residual support = 54.3: O HN GLU- 79 - HB3 GLU- 79 2.86 +/- 0.38 99.721% * 91.9331% (0.16 3.88 54.30) = 99.996% kept HN SER 85 - HB2 GLN 90 9.55 +/- 0.54 0.094% * 1.7993% (0.61 0.02 0.02) = 0.002% HN SER 85 - HB3 GLU- 79 10.37 +/- 0.50 0.081% * 1.3022% (0.44 0.02 0.02) = 0.001% HN GLU- 79 - HB2 GLN 90 10.35 +/- 1.12 0.056% * 0.6546% (0.22 0.02 0.02) = 0.000% HN THR 94 - HB3 GLU- 79 11.19 +/- 0.98 0.030% * 1.1704% (0.40 0.02 0.02) = 0.000% HN THR 94 - HB2 GLN 90 12.91 +/- 0.37 0.015% * 1.6173% (0.55 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 17.56 +/- 2.21 0.002% * 0.6395% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 28.47 +/- 1.44 0.000% * 0.8836% (0.30 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.03 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.27, residual support = 54.3: O T HA GLU- 79 - HB3 GLU- 79 3.02 +/- 0.10 98.446% * 97.1719% (0.57 10.00 4.27 54.30) = 99.998% kept HB THR 77 - HB2 GLN 90 7.23 +/- 0.98 0.679% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 11.96 +/- 1.34 0.032% * 1.3427% (0.78 10.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 7.35 +/- 0.25 0.496% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 9.16 +/- 0.77 0.156% * 0.1097% (0.64 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 9.80 +/- 1.01 0.119% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 11.67 +/- 1.33 0.036% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.81 +/- 0.55 0.018% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 16.05 +/- 0.46 0.004% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 16.82 +/- 0.48 0.003% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 15.57 +/- 0.84 0.006% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.20 +/- 0.86 0.003% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.86 +/- 1.83 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 24.46 +/- 1.69 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 26.30 +/- 0.57 0.000% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 30.44 +/- 4.43 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 33.02 +/- 0.44 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 40.61 +/- 3.76 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.64, support = 0.02, residual support = 0.02: QB ALA 88 - QG GLN 90 4.45 +/- 0.57 93.357% * 26.0896% (0.62 0.02 0.02) = 90.868% kept QG2 THR 77 - QG GLN 90 7.49 +/- 0.52 6.533% * 37.2292% (0.88 0.02 0.02) = 9.074% kept QG2 THR 23 - QG GLN 90 14.18 +/- 0.67 0.108% * 14.2548% (0.34 0.02 0.02) = 0.057% HG2 LYS+ 99 - QG GLN 90 29.69 +/- 0.66 0.001% * 9.4707% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG GLN 90 32.51 +/- 1.41 0.001% * 12.9557% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 16 structures by 1.01 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.295, support = 0.0196, residual support = 0.0196: QG LYS+ 81 - QG GLN 90 7.56 +/- 1.61 94.779% * 3.4351% (0.18 0.02 0.02) = 81.115% kept HB3 LYS+ 111 - QG GLN 90 16.80 +/- 1.12 2.320% * 17.3580% (0.90 0.02 0.02) = 10.032% kept HD3 LYS+ 74 - QG GLN 90 16.13 +/- 1.17 1.590% * 17.3194% (0.89 0.02 0.02) = 6.861% kept HB3 LYS+ 121 - QG GLN 90 26.08 +/- 0.90 0.114% * 17.0143% (0.88 0.02 0.02) = 0.483% HG2 LYS+ 106 - QG GLN 90 20.06 +/- 1.08 0.647% * 2.6782% (0.14 0.02 0.02) = 0.432% HG LEU 104 - QG GLN 90 26.79 +/- 0.82 0.094% * 17.0143% (0.88 0.02 0.02) = 0.397% QD LYS+ 66 - QG GLN 90 25.18 +/- 1.20 0.128% * 9.8273% (0.51 0.02 0.02) = 0.314% HG2 LYS+ 33 - QG GLN 90 27.35 +/- 1.33 0.067% * 8.4490% (0.44 0.02 0.02) = 0.140% HD2 LYS+ 121 - QG GLN 90 25.26 +/- 0.92 0.141% * 3.8645% (0.20 0.02 0.02) = 0.136% HG2 LYS+ 65 - QG GLN 90 25.11 +/- 0.92 0.121% * 3.0399% (0.16 0.02 0.02) = 0.091% Distance limit 3.62 A violated in 20 structures by 3.87 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 63.7: O HG3 MET 92 - HB2 MET 92 2.49 +/- 0.24 99.793% * 80.3653% (0.73 1.00 2.96 63.69) = 99.987% kept T QG GLN 90 - HB2 MET 92 7.85 +/- 0.87 0.171% * 5.9937% (0.80 10.00 0.02 0.02) = 0.013% HB2 ASP- 44 - HB2 MET 92 12.36 +/- 0.82 0.009% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% T HB2 ASP- 105 - HB2 MET 92 16.36 +/- 0.52 0.002% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 10.65 +/- 1.17 0.022% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 17.59 +/- 0.73 0.001% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 25.25 +/- 2.04 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 17.29 +/- 0.53 0.001% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.17 +/- 1.10 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 22.11 +/- 1.33 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.01 +/- 0.99 0.000% * 0.1013% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.94, residual support = 63.7: O HN MET 92 - HB2 MET 92 2.72 +/- 0.27 99.857% * 98.6296% (0.92 3.94 63.69) = 99.999% kept HN THR 46 - HB2 MET 92 8.70 +/- 0.64 0.127% * 0.5415% (1.00 0.02 0.02) = 0.001% HN LYS+ 74 - HB2 MET 92 14.92 +/- 0.78 0.005% * 0.4346% (0.80 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 MET 92 12.98 +/- 1.12 0.011% * 0.1509% (0.28 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 37.78 +/- 3.69 0.000% * 0.2433% (0.45 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 63.7: O T HA MET 92 - HB2 MET 92 3.02 +/- 0.04 99.998% * 99.8006% (0.61 10.00 3.87 63.69) = 100.000% kept HA VAL 41 - HB2 MET 92 19.60 +/- 0.62 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 MET 92 23.50 +/- 0.81 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.81 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 = 3.21, residual support = 63.7: O HG3 MET 92 - HB3 MET 92 2.84 +/- 0.26 99.416% * 95.3021% (0.73 3.21 63.69) = 99.996% kept QG GLN 90 - HB3 MET 92 8.56 +/- 1.24 0.530% * 0.6540% (0.80 0.02 0.02) = 0.004% HB2 ASP- 44 - HB3 MET 92 12.36 +/- 0.86 0.018% * 0.4954% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 11.62 +/- 0.75 0.026% * 0.1430% (0.18 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 16.73 +/- 0.93 0.003% * 0.8150% (1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.30 +/- 0.73 0.002% * 0.5931% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.63 +/- 0.71 0.004% * 0.2786% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 22.86 +/- 1.05 0.000% * 0.6822% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 25.53 +/- 1.98 0.000% * 0.5284% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.27 +/- 1.21 0.000% * 0.3976% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.85 +/- 0.98 0.000% * 0.1105% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 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 = 4.14, residual support = 63.7: O T HA MET 92 - HB3 MET 92 2.61 +/- 0.16 99.999% * 99.8006% (0.61 10.00 4.14 63.69) = 100.000% kept HA VAL 41 - HB3 MET 92 19.65 +/- 0.71 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 MET 92 22.84 +/- 0.75 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 63.7: O T HA MET 92 - HG2 MET 92 2.48 +/- 0.39 99.999% * 99.8006% (0.61 10.00 2.49 63.69) = 100.000% kept HA VAL 41 - HG2 MET 92 21.57 +/- 0.53 0.000% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG2 MET 92 24.53 +/- 1.02 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.374, support = 0.0199, residual support = 1.7: HB2 SER 37 - QG2 THR 39 5.64 +/- 1.78 82.473% * 10.7941% (0.30 0.02 2.37) = 71.319% kept HA1 GLY 16 - QG2 THR 39 7.92 +/- 1.96 14.375% * 21.7367% (0.60 0.02 0.02) = 25.033% kept HA LYS+ 66 - QG2 THR 39 11.08 +/- 0.99 2.330% * 16.6488% (0.46 0.02 0.02) = 3.108% kept HB2 SER 37 - QG2 THR 23 18.29 +/- 1.21 0.392% * 6.0571% (0.17 0.02 0.02) = 0.190% HA1 GLY 16 - QG2 THR 23 18.52 +/- 0.73 0.189% * 12.1974% (0.33 0.02 0.02) = 0.185% HA1 GLY 16 - QB ALA 91 21.57 +/- 0.43 0.082% * 10.2645% (0.28 0.02 0.02) = 0.068% HA LYS+ 66 - QB ALA 91 21.90 +/- 0.66 0.072% * 7.8619% (0.22 0.02 0.02) = 0.045% HA LYS+ 66 - QG2 THR 23 22.80 +/- 0.75 0.050% * 9.3424% (0.26 0.02 0.02) = 0.037% HB2 SER 37 - QB ALA 91 25.64 +/- 0.80 0.037% * 5.0972% (0.14 0.02 0.02) = 0.015% Distance limit 3.31 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.21, residual support = 63.7: O HN MET 92 - HB3 MET 92 3.66 +/- 0.16 99.510% * 99.3081% (0.92 4.21 63.69) = 99.998% kept HN THR 46 - HB3 MET 92 9.21 +/- 0.48 0.427% * 0.3903% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HB3 MET 92 13.63 +/- 1.11 0.043% * 0.1273% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.39 +/- 0.61 0.019% * 0.1742% (0.34 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.685, support = 0.0199, residual support = 0.0199: HA THR 46 - HB3 MET 92 8.29 +/- 0.71 48.530% * 16.4223% (0.80 0.02 0.02) = 79.173% kept HA GLN 90 - HB3 MET 92 8.28 +/- 0.51 47.005% * 3.5917% (0.18 0.02 0.02) = 16.772% kept HA VAL 42 - HB3 MET 92 15.76 +/- 0.71 1.016% * 18.3930% (0.90 0.02 0.02) = 1.857% kept HA PHE 55 - HB3 MET 92 13.64 +/- 1.27 2.490% * 6.3300% (0.31 0.02 0.02) = 1.566% kept HA PRO 58 - HB3 MET 92 16.88 +/- 0.96 0.641% * 5.1139% (0.25 0.02 0.02) = 0.326% HA GLN 17 - HB3 MET 92 22.67 +/- 0.82 0.111% * 17.7900% (0.87 0.02 0.02) = 0.196% HA LEU 40 - HB3 MET 92 22.34 +/- 0.71 0.122% * 3.1644% (0.15 0.02 0.02) = 0.038% HA SER 37 - HB3 MET 92 30.18 +/- 0.98 0.020% * 17.7900% (0.87 0.02 0.02) = 0.036% HA GLU- 15 - HB3 MET 92 25.94 +/- 0.81 0.049% * 5.7022% (0.28 0.02 0.02) = 0.028% HA SER 13 - HB3 MET 92 31.73 +/- 1.49 0.015% * 5.7022% (0.28 0.02 0.02) = 0.009% Distance limit 4.08 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 63.7: O T HA MET 92 - HG3 MET 92 3.22 +/- 0.43 99.981% * 99.9198% (0.99 10.00 3.97 63.69) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.24 +/- 0.86 0.018% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.89 +/- 1.37 0.001% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.7: HN MET 92 - HG3 MET 92 3.92 +/- 0.23 99.553% * 99.2793% (0.92 4.04 63.69) = 99.998% kept HN THR 46 - HG3 MET 92 10.24 +/- 0.59 0.384% * 0.4066% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HG3 MET 92 15.02 +/- 1.45 0.042% * 0.1327% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 16.69 +/- 0.94 0.020% * 0.1815% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 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 6.76 +/- 0.40 96.157% * 67.4545% (0.41 0.02 0.02) = 99.494% kept HN LYS+ 65 - HB2 PRO 93 15.29 +/- 0.45 0.740% * 25.3164% (0.15 0.02 0.02) = 0.287% QD PHE 45 - HG3 GLN 30 12.72 +/- 0.76 2.483% * 5.2564% (0.03 0.02 0.02) = 0.200% HN LYS+ 65 - HG3 GLN 30 16.17 +/- 1.25 0.619% * 1.9728% (0.01 0.02 0.02) = 0.019% Distance limit 4.18 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.38, residual support = 15.7: O HN THR 94 - HB2 PRO 93 3.89 +/- 0.21 99.763% * 99.4567% (1.00 4.38 15.66) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.44 +/- 1.09 0.181% * 0.3306% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 16.36 +/- 0.73 0.019% * 0.1405% (0.31 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.31 +/- 0.92 0.015% * 0.0354% (0.08 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 16.75 +/- 1.43 0.020% * 0.0258% (0.06 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 24.16 +/- 2.12 0.002% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.409, support = 0.0199, residual support = 0.0199: QD PHE 45 - HG2 PRO 93 8.25 +/- 0.24 98.723% * 72.7108% (0.41 0.02 0.02) = 99.517% kept HN LYS+ 65 - HG2 PRO 93 17.10 +/- 0.77 1.277% * 27.2892% (0.15 0.02 0.02) = 0.483% Distance limit 4.02 A violated in 20 structures by 4.23 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 = 130.8: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.917% * 95.2291% (0.84 1.00 5.30 130.81) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 8.21 +/- 0.65 0.057% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 9.27 +/- 0.46 0.025% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 14.88 +/- 0.60 0.001% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 22.09 +/- 1.04 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 21.31 +/- 0.77 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.49 +/- 0.43 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 24.19 +/- 0.88 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 35.66 +/- 2.34 0.000% * 0.0664% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 130.8: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 87.140% * 96.9677% (0.99 10.00 3.97 130.81) = 99.994% kept HB3 PRO 52 - HG3 PRO 93 3.09 +/- 1.10 12.859% * 0.0367% (0.38 1.00 0.02 1.14) = 0.006% T QB LYS+ 65 - HG3 PRO 93 16.33 +/- 0.62 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.86 +/- 0.90 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.77 +/- 0.48 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 19.73 +/- 1.26 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 17.28 +/- 0.70 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.47 +/- 0.47 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 19.92 +/- 0.69 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 21.38 +/- 1.03 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 130.8: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.828% * 97.0769% (0.95 10.00 3.97 130.81) = 100.000% kept HB3 MET 92 - HG2 PRO 93 5.37 +/- 0.60 0.164% * 0.0947% (0.92 1.00 0.02 1.02) = 0.000% T HD2 LYS+ 111 - HG2 PRO 93 9.13 +/- 0.71 0.006% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 11.91 +/- 0.69 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.61 +/- 1.00 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 17.69 +/- 0.94 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 15.60 +/- 0.83 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 14.36 +/- 1.61 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 25.80 +/- 2.44 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.10 +/- 0.97 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.22 +/- 0.40 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.43 +/- 0.50 0.000% * 0.0581% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 130.7: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 90.368% * 97.7036% (0.97 3.97 130.81) = 99.952% kept HB3 CYS 53 - HG3 PRO 93 4.40 +/- 1.15 8.076% * 0.4262% (0.84 0.02 0.02) = 0.039% QB PHE 55 - HG3 PRO 93 5.67 +/- 1.15 1.520% * 0.5091% (1.00 0.02 0.02) = 0.009% HB2 PHE 59 - HG3 PRO 93 9.22 +/- 0.61 0.023% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 10.03 +/- 0.60 0.013% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 22.72 +/- 0.73 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.46 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 = 130.8: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.920% * 97.2575% (0.25 3.97 130.81) = 99.999% kept HA THR 77 - HG3 PRO 93 9.63 +/- 0.61 0.078% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 17.82 +/- 0.56 0.002% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 21.93 +/- 0.76 0.001% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 16.98 +/- 0.68 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.07 A violated in 20 structures by 12.91 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 = 6.67: HN ALA 110 - HD2 PRO 93 3.85 +/- 0.28 98.657% * 99.2027% (0.71 2.96 6.67) = 99.993% kept HN PHE 45 - HD2 PRO 93 8.10 +/- 0.31 1.246% * 0.5718% (0.61 0.02 0.02) = 0.007% HN ASP- 44 - HD2 PRO 93 12.50 +/- 0.33 0.091% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 19.71 +/- 0.89 0.006% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.986, residual support = 0.985: HA1 GLY 109 - HD2 PRO 93 3.83 +/- 0.50 97.066% * 88.9776% (0.38 0.99 0.99) = 99.942% kept HA CYS 50 - HD2 PRO 93 7.86 +/- 0.86 2.738% * 1.6693% (0.35 0.02 0.02) = 0.053% HA TRP 49 - HD2 PRO 93 11.99 +/- 0.85 0.167% * 2.3557% (0.50 0.02 0.02) = 0.005% HA CYS 21 - HD2 PRO 93 18.65 +/- 0.37 0.009% * 2.9748% (0.63 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 16.92 +/- 0.53 0.017% * 0.6006% (0.13 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.48 +/- 0.42 0.003% * 3.4219% (0.72 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.09 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.67: QB ALA 110 - HD2 PRO 93 3.25 +/- 0.49 99.739% * 93.8303% (0.69 2.31 6.67) = 99.999% kept QB ALA 61 - HD2 PRO 93 12.91 +/- 0.71 0.031% * 0.8566% (0.72 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 14.27 +/- 2.16 0.025% * 0.8285% (0.70 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 10.12 +/- 0.66 0.136% * 0.1504% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 13.30 +/- 1.70 0.036% * 0.4179% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 14.79 +/- 0.53 0.013% * 0.2650% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 16.90 +/- 0.95 0.007% * 0.5207% (0.44 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 19.11 +/- 0.90 0.003% * 0.6875% (0.58 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 20.84 +/- 0.81 0.002% * 0.7700% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.02 +/- 0.98 0.005% * 0.2929% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 21.21 +/- 0.76 0.002% * 0.8121% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.28 +/- 0.71 0.002% * 0.1504% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.62 +/- 1.18 0.001% * 0.4179% (0.35 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.695, support = 1.07, residual support = 7.99: QB ALA 110 - HD3 PRO 93 3.72 +/- 0.29 72.024% * 58.7294% (0.78 0.75 6.67) = 88.139% kept HB3 LEU 67 - HD3 PRO 68 4.62 +/- 0.20 21.231% * 26.7670% (0.08 3.42 17.81) = 11.842% kept QG LYS+ 66 - HD3 PRO 68 5.67 +/- 0.36 6.234% * 0.0992% (0.05 0.02 0.02) = 0.013% HB2 LEU 80 - HD3 PRO 93 12.99 +/- 1.23 0.047% * 1.7079% (0.85 0.02 0.02) = 0.002% QB ALA 61 - HD3 PRO 93 12.49 +/- 0.64 0.055% * 1.1680% (0.58 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 14.04 +/- 1.64 0.031% * 1.5081% (0.75 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 10.09 +/- 0.38 0.183% * 0.2079% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 14.04 +/- 0.57 0.026% * 1.4457% (0.72 0.02 0.02) = 0.001% HG12 ILE 19 - HD3 PRO 68 13.09 +/- 0.85 0.045% * 0.2966% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 15.51 +/- 1.79 0.024% * 0.2684% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.17 +/- 1.03 0.004% * 1.5081% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.93 +/- 0.45 0.006% * 0.9499% (0.47 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 20.48 +/- 0.77 0.003% * 1.6667% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.78 +/- 0.74 0.020% * 0.1691% (0.08 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 16.92 +/- 0.97 0.009% * 0.3162% (0.16 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 19.18 +/- 0.92 0.004% * 0.5573% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.12 +/- 1.64 0.022% * 0.0893% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 17.41 +/- 0.42 0.007% * 0.2573% (0.13 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.46 +/- 0.82 0.002% * 0.8788% (0.44 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.63 +/- 0.57 0.005% * 0.2787% (0.14 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 15.24 +/- 0.64 0.016% * 0.0563% (0.03 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 27.67 +/- 2.49 0.001% * 0.5020% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 27.16 +/- 2.70 0.001% * 0.2684% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 28.37 +/- 2.05 0.000% * 0.3040% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.03 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 0.02, residual support = 0.02: QG2 ILE 89 - HB THR 94 7.30 +/- 1.08 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 3.23 A violated in 20 structures by 4.07 A, eliminated. Peak unassigned. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.646, support = 0.02, residual support = 0.02: QG2 VAL 83 - HB THR 94 7.78 +/- 2.49 56.626% * 36.9429% (0.57 0.02 0.02) = 53.801% kept QD1 ILE 89 - HB THR 94 8.27 +/- 1.64 33.522% * 49.6466% (0.77 0.02 0.02) = 42.802% kept QD2 LEU 31 - HB THR 94 10.98 +/- 0.61 9.851% * 13.4105% (0.21 0.02 0.02) = 3.398% kept Distance limit 3.56 A violated in 20 structures by 3.25 A, eliminated. Peak unassigned. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.2: T HB2 PHE 45 - HB THR 94 2.75 +/- 0.41 99.957% * 99.8423% (0.81 10.00 2.96 27.21) = 100.000% kept QE LYS+ 111 - HB THR 94 11.66 +/- 0.37 0.024% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 11.86 +/- 1.17 0.019% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 11.89 +/- 0.41 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.89 A violated in 20 structures by 9.00 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 2.70 +/- 0.10 99.961% * 99.3309% (0.83 3.08 25.32) = 100.000% kept HN GLU- 79 - HB THR 94 10.50 +/- 0.74 0.033% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 14.10 +/- 1.85 0.007% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.805, support = 3.27, residual support = 26.9: HN PHE 45 - HB THR 94 4.33 +/- 0.17 91.100% * 89.3511% (0.81 3.30 27.21) = 98.849% kept HN ALA 110 - HB THR 94 6.48 +/- 0.37 8.900% * 10.6489% (0.67 0.47 0.02) = 1.151% kept Distance limit 4.09 A violated in 0 structures by 0.18 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 5.23 +/- 0.42 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.11, residual support = 14.4: HN PHE 95 - QG2 THR 94 2.53 +/- 0.36 100.000% *100.0000% (0.97 4.11 14.42) = 100.000% kept Distance limit 3.08 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 = 0.51, support = 0.0199, residual support = 0.0199: HA PHE 59 - HA PHE 95 9.92 +/- 0.56 78.025% * 8.2742% (0.25 0.02 0.02) = 53.095% kept HA LEU 104 - HA PHE 95 12.68 +/- 0.28 18.198% * 27.7167% (0.84 0.02 0.02) = 41.481% kept HA TRP 87 - HA PHE 95 20.13 +/- 1.72 1.295% * 25.3593% (0.76 0.02 0.02) = 2.701% kept HA GLU- 14 - HA PHE 95 20.84 +/- 1.61 1.060% * 14.8769% (0.45 0.02 0.02) = 1.297% kept HA ASP- 86 - HA PHE 95 20.87 +/- 2.19 1.102% * 12.4539% (0.38 0.02 0.02) = 1.129% kept HA ALA 12 - HA PHE 95 26.15 +/- 2.46 0.320% * 11.3190% (0.34 0.02 0.02) = 0.298% Distance limit 3.42 A violated in 20 structures by 6.10 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 73.5: QD PHE 95 - HA PHE 95 2.08 +/- 0.37 99.991% * 99.8140% (0.87 3.44 73.53) = 100.000% kept HN ALA 47 - HA PHE 95 10.74 +/- 0.40 0.009% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 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 2.23 +/- 0.03 99.993% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 10.90 +/- 0.27 0.007% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.33, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.01 100.000% *100.0000% (0.53 4.33 73.53) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.46 +/- 0.13 99.992% * 99.7868% (0.87 3.00 73.53) = 100.000% kept HN ALA 47 - HB2 PHE 95 11.96 +/- 0.62 0.008% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.5: O QD PHE 95 - HB3 PHE 95 2.69 +/- 0.11 99.988% * 99.8068% (0.87 3.31 73.53) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.36 +/- 0.82 0.012% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.2, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.51 +/- 0.14 100.000% *100.0000% (0.53 4.20 73.53) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.87, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.35 +/- 0.18 100.000% *100.0000% (0.53 3.87 73.53) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.74, residual support = 45.6: QG2 VAL 107 - HB3 PHE 95 4.07 +/- 0.25 96.528% * 95.9760% (0.84 1.74 45.59) = 99.977% kept HG13 ILE 119 - HB3 PHE 95 8.17 +/- 0.93 2.037% * 0.5444% (0.41 0.02 0.02) = 0.012% HG13 ILE 103 - HB3 PHE 95 8.80 +/- 0.66 1.020% * 0.4970% (0.38 0.02 0.02) = 0.005% HG2 LYS+ 121 - HB3 PHE 95 10.96 +/- 0.78 0.291% * 1.2980% (0.98 0.02 0.02) = 0.004% QB ALA 20 - HB3 PHE 95 13.48 +/- 0.94 0.089% * 1.1876% (0.90 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 PHE 95 15.44 +/- 0.81 0.035% * 0.4970% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.29 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 0.878, residual support = 2.29: QD1 LEU 63 - HB3 PHE 95 4.14 +/- 0.27 91.485% * 40.7998% (0.57 0.89 2.27) = 90.525% kept QD2 LEU 115 - HB3 PHE 95 6.42 +/- 0.41 7.239% * 53.7561% (0.90 0.74 2.55) = 9.438% kept QD1 LEU 104 - HB3 PHE 95 10.08 +/- 0.45 0.490% * 1.6156% (1.00 0.02 0.02) = 0.019% QD1 LEU 73 - HB3 PHE 95 10.03 +/- 0.72 0.520% * 0.9147% (0.57 0.02 0.02) = 0.012% QD2 LEU 80 - HB3 PHE 95 14.22 +/- 2.30 0.082% * 1.4914% (0.92 0.02 0.02) = 0.003% QG1 VAL 83 - HB3 PHE 95 14.49 +/- 2.85 0.075% * 1.1732% (0.73 0.02 0.02) = 0.002% QG2 ILE 89 - HB3 PHE 95 12.98 +/- 1.05 0.109% * 0.2493% (0.15 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 7 structures by 0.51 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.642, support = 0.0199, residual support = 0.0199: QG1 VAL 42 - HB3 PHE 95 4.28 +/- 0.27 97.984% * 28.8038% (0.65 0.02 0.02) = 98.360% kept QB ALA 64 - HB3 PHE 95 8.81 +/- 0.63 1.416% * 23.4259% (0.53 0.02 0.02) = 1.156% kept QB ALA 47 - HB3 PHE 95 11.49 +/- 0.64 0.277% * 34.0277% (0.76 0.02 0.02) = 0.329% HG2 LYS+ 112 - HB3 PHE 95 11.63 +/- 1.05 0.323% * 13.7427% (0.31 0.02 0.02) = 0.155% Distance limit 3.61 A violated in 9 structures by 0.66 A, eliminated. Peak unassigned. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.6: QG2 VAL 107 - HB2 PHE 95 2.92 +/- 0.31 99.687% * 94.2664% (0.34 3.60 45.59) = 99.996% kept HG13 ILE 119 - HB2 PHE 95 8.68 +/- 0.98 0.212% * 1.3788% (0.90 0.02 0.02) = 0.003% HG2 LYS+ 121 - HB2 PHE 95 11.52 +/- 0.73 0.036% * 0.8704% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 11.47 +/- 1.14 0.041% * 0.4274% (0.28 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 14.25 +/- 0.65 0.009% * 1.4192% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.54 +/- 0.86 0.004% * 1.3336% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 14.24 +/- 1.76 0.011% * 0.3042% (0.20 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 45.6: T HB VAL 107 - HB2 PHE 95 2.01 +/- 0.37 99.917% * 99.6841% (0.80 10.00 4.31 45.59) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 8.90 +/- 0.56 0.044% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 9.34 +/- 0.50 0.037% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 15.70 +/- 0.86 0.001% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.57 +/- 1.02 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.13 +/- 0.68 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 0.02, residual support = 0.02: QG2 VAL 83 - QG2 THR 94 6.95 +/- 2.51 56.974% * 36.9429% (0.69 0.02 0.02) = 58.266% kept QD1 ILE 89 - QG2 THR 94 7.62 +/- 1.61 25.682% * 49.6466% (0.92 0.02 0.02) = 35.296% kept QD2 LEU 31 - QG2 THR 94 8.60 +/- 0.55 17.344% * 13.4105% (0.25 0.02 0.02) = 6.439% kept Distance limit 3.02 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.1, residual support = 2.2: T HA LYS+ 106 - HA MET 96 2.80 +/- 0.26 100.000% *100.0000% (0.97 10.00 1.10 2.20) = 100.000% kept Distance limit 3.24 A violated in 0 structures by 0.01 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 45.7: O HN PHE 97 - HA MET 96 2.24 +/- 0.04 99.991% * 99.5705% (0.88 6.07 45.72) = 100.000% kept HN LEU 115 - HA MET 96 10.95 +/- 0.41 0.008% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.40 +/- 0.40 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.54) = 100.000% kept Distance limit 3.63 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 = 1.95, residual support = 9.63: T QE PHE 45 - HB2 MET 96 3.97 +/- 0.22 97.934% * 98.2713% (0.49 10.00 1.95 9.63) = 99.992% kept T HZ PHE 72 - HB2 MET 96 10.58 +/- 1.05 0.328% * 1.5861% (0.76 10.00 0.02 0.02) = 0.005% QD PHE 72 - HB2 MET 96 7.94 +/- 0.61 1.739% * 0.1426% (0.69 1.00 0.02 0.02) = 0.003% Distance limit 3.69 A violated in 2 structures by 0.28 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.7: HN PHE 97 - HB2 MET 96 4.09 +/- 0.13 99.803% * 99.4519% (0.92 6.07 45.72) = 100.000% kept HN LEU 115 - HB2 MET 96 13.34 +/- 0.36 0.086% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 12.91 +/- 0.64 0.109% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 25.80 +/- 2.68 0.002% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.26 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.06, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.71 +/- 0.10 100.000% *100.0000% (0.65 4.06 115.54) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.592, support = 0.02, residual support = 0.02: QD PHE 72 - HB3 MET 96 8.95 +/- 0.60 82.765% * 18.3422% (0.22 0.02 0.02) = 51.892% kept HZ PHE 72 - HB3 MET 96 11.72 +/- 1.15 17.235% * 81.6578% (0.99 0.02 0.02) = 48.108% kept Distance limit 3.55 A violated in 20 structures by 5.12 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 2.81 +/- 0.12 100.000% *100.0000% (0.65 3.97 115.54) = 100.000% kept Distance limit 3.54 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 2.57 +/- 0.59 99.253% * 94.5898% (0.73 2.00 16.41) = 99.994% kept QG1 VAL 41 - HB2 MET 96 6.88 +/- 0.36 0.554% * 0.6853% (0.53 0.02 0.02) = 0.004% QD2 LEU 104 - HB2 MET 96 9.44 +/- 0.44 0.075% * 1.0431% (0.80 0.02 0.02) = 0.001% QG2 VAL 18 - HB2 MET 96 9.91 +/- 0.73 0.063% * 1.2025% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.83 +/- 0.35 0.030% * 1.2768% (0.98 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 11.19 +/- 0.73 0.025% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.921, support = 0.02, residual support = 0.02: QD2 LEU 31 - HB2 MET 96 6.48 +/- 0.63 94.517% * 36.4416% (0.92 0.02 0.02) = 94.868% kept QG2 VAL 83 - HB2 MET 96 11.86 +/- 2.62 4.035% * 36.4416% (0.92 0.02 0.02) = 4.050% kept QD1 ILE 89 - HB2 MET 96 13.65 +/- 1.58 1.448% * 27.1168% (0.69 0.02 0.02) = 1.081% kept Distance limit 3.79 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.652, support = 0.02, residual support = 0.02: T QD1 ILE 89 - HB3 MET 96 12.48 +/- 1.87 29.398% * 94.3530% (0.69 10.00 0.02 0.02) = 87.433% kept QG2 VAL 83 - HB3 MET 96 10.85 +/- 2.91 70.602% * 5.6470% (0.41 1.00 0.02 0.02) = 12.567% kept Distance limit 3.79 A violated in 20 structures by 6.29 A, eliminated. Peak unassigned. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 45.7: HN PHE 97 - HG2 MET 96 3.40 +/- 0.55 99.811% * 99.1286% (0.92 5.60 45.72) = 100.000% kept HN LEU 115 - HB2 PRO 52 11.44 +/- 0.93 0.097% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 13.72 +/- 0.75 0.028% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.12 +/- 1.28 0.057% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 17.62 +/- 0.95 0.007% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 27.40 +/- 2.74 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 35.71 +/- 2.66 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 28.80 +/- 1.37 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.94 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 = 6.07, residual support = 45.7: HN PHE 97 - HG3 MET 96 2.83 +/- 0.34 99.987% * 99.5701% (0.54 6.07 45.72) = 100.000% kept HN LEU 115 - HG3 MET 96 13.52 +/- 0.49 0.010% * 0.3282% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 16.97 +/- 0.46 0.003% * 0.1017% (0.17 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.39, support = 2.09, residual support = 7.17: HG13 ILE 103 - HG2 MET 96 3.74 +/- 0.37 84.856% * 37.6755% (0.25 2.37 8.44) = 81.029% kept QG2 THR 94 - HG2 MET 96 5.40 +/- 0.54 13.066% * 57.2377% (0.99 0.91 1.75) = 18.956% kept HD2 LYS+ 112 - HB2 PRO 52 11.03 +/- 1.97 0.502% * 0.3248% (0.25 0.02 0.02) = 0.004% HB3 LEU 71 - HG2 MET 96 11.20 +/- 0.85 0.148% * 1.0208% (0.80 0.02 0.02) = 0.004% HB3 LYS+ 112 - HB2 PRO 52 10.25 +/- 1.07 0.279% * 0.3671% (0.29 0.02 0.02) = 0.003% QG2 THR 94 - HB2 PRO 52 10.11 +/- 0.81 0.272% * 0.3712% (0.29 0.02 0.02) = 0.003% HG3 LYS+ 111 - HB2 PRO 52 8.54 +/- 0.89 0.838% * 0.0578% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 18.35 +/- 0.95 0.006% * 1.2495% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 18.77 +/- 1.44 0.007% * 1.1058% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.34 +/- 1.12 0.020% * 0.1967% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 24.06 +/- 1.21 0.001% * 0.2999% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 19.98 +/- 0.98 0.004% * 0.0934% (0.07 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.07 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.642, support = 2.22, residual support = 8.43: QD1 ILE 103 - HG2 MET 96 3.43 +/- 0.51 86.346% * 22.9830% (0.49 1.89 8.44) = 69.589% kept QG2 ILE 103 - HG2 MET 96 5.11 +/- 0.50 11.695% * 74.0849% (1.00 2.97 8.44) = 30.381% kept QD2 LEU 40 - HG2 MET 96 7.17 +/- 0.76 1.484% * 0.4733% (0.95 0.02 0.02) = 0.025% QD1 LEU 67 - HG2 MET 96 10.63 +/- 0.77 0.125% * 0.4828% (0.97 0.02 0.02) = 0.002% QD2 LEU 71 - HG2 MET 96 11.21 +/- 0.74 0.093% * 0.3035% (0.61 0.02 0.02) = 0.001% HB VAL 75 - HG2 MET 96 10.56 +/- 0.92 0.138% * 0.1878% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG2 MET 96 14.71 +/- 0.42 0.017% * 0.4959% (0.99 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 13.66 +/- 0.73 0.025% * 0.1544% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.42 +/- 0.93 0.020% * 0.1457% (0.29 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 14.81 +/- 1.05 0.017% * 0.0552% (0.11 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 17.34 +/- 0.86 0.006% * 0.1466% (0.29 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 17.42 +/- 0.73 0.006% * 0.1418% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.83 +/- 0.77 0.016% * 0.0454% (0.09 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 19.06 +/- 1.09 0.004% * 0.1390% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 17.15 +/- 1.18 0.006% * 0.0715% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 20.65 +/- 0.90 0.002% * 0.0891% (0.18 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.236, support = 0.723, residual support = 0.472: HG LEU 98 - HG3 MET 96 4.35 +/- 1.30 55.125% * 58.8902% (0.25 0.78 0.48) = 89.638% kept QB LEU 98 - HG3 MET 96 4.48 +/- 0.75 35.271% * 9.6766% (0.14 0.24 0.48) = 9.424% kept HG3 LYS+ 106 - HG3 MET 96 5.81 +/- 0.64 7.847% * 3.6571% (0.61 0.02 2.20) = 0.792% HB VAL 42 - HG3 MET 96 7.65 +/- 0.67 0.887% * 3.2871% (0.54 0.02 0.02) = 0.081% HB3 LEU 73 - HG3 MET 96 9.02 +/- 0.78 0.394% * 3.4672% (0.57 0.02 0.02) = 0.038% HG3 LYS+ 102 - HG3 MET 96 10.81 +/- 1.33 0.172% * 3.5372% (0.59 0.02 0.02) = 0.017% HB3 ASP- 44 - HG3 MET 96 10.07 +/- 0.47 0.193% * 0.7253% (0.12 0.02 0.02) = 0.004% HB3 PRO 93 - HG3 MET 96 12.43 +/- 0.44 0.056% * 2.0751% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 33 - HG3 MET 96 15.13 +/- 0.88 0.015% * 3.0615% (0.51 0.02 0.02) = 0.001% QB ALA 84 - HG3 MET 96 16.06 +/- 1.61 0.014% * 1.9284% (0.32 0.02 0.02) = 0.001% HB2 LYS+ 112 - HG3 MET 96 18.30 +/- 0.56 0.005% * 3.6328% (0.60 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 16.08 +/- 0.79 0.012% * 1.1313% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 MET 96 18.92 +/- 0.71 0.004% * 3.2871% (0.54 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 21.98 +/- 2.75 0.003% * 1.6432% (0.27 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.19, support = 2.27, residual support = 7.86: HG13 ILE 103 - HG3 MET 96 3.28 +/- 0.42 94.780% * 32.0299% (0.15 1.00 2.38 8.44) = 91.344% kept QG2 THR 94 - HG3 MET 96 5.65 +/- 0.48 5.087% * 56.5204% (0.60 1.00 1.06 1.75) = 8.651% kept HB3 LEU 71 - HG3 MET 96 10.92 +/- 0.98 0.114% * 0.8642% (0.49 1.00 0.02 0.02) = 0.003% T HD2 LYS+ 112 - HG3 MET 96 18.60 +/- 1.30 0.004% * 9.3612% (0.53 10.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.20 +/- 0.87 0.004% * 1.0578% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.38 +/- 0.71 0.011% * 0.1665% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.02 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 2.25, residual support = 8.31: QD1 ILE 103 - HG3 MET 96 3.51 +/- 0.49 81.029% * 21.3870% (0.30 1.95 8.44) = 62.856% kept QG2 ILE 103 - HG3 MET 96 4.81 +/- 0.48 15.383% * 63.9160% (0.61 2.84 8.44) = 35.662% kept QD2 LEU 40 - HG3 MET 96 6.66 +/- 0.71 3.076% * 13.2326% (0.57 0.62 0.02) = 1.476% kept QD1 LEU 67 - HG3 MET 96 10.22 +/- 1.01 0.199% * 0.4353% (0.59 0.02 0.02) = 0.003% QD2 LEU 71 - HG3 MET 96 11.01 +/- 0.77 0.131% * 0.2736% (0.37 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 10.92 +/- 0.99 0.134% * 0.1693% (0.23 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 14.83 +/- 0.34 0.018% * 0.4470% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 13.28 +/- 0.55 0.032% * 0.1392% (0.19 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.43, residual support = 10.9: O HN LEU 98 - HA PHE 97 2.19 +/- 0.00 100.000% *100.0000% (0.80 3.43 10.90) = 100.000% kept Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.73, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.93 +/- 0.00 99.982% * 99.4492% (0.90 4.73 62.60) = 100.000% kept HN LEU 115 - HA PHE 97 12.74 +/- 0.43 0.015% * 0.4205% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.52 +/- 0.35 0.003% * 0.1304% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3065 (7.15, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.44, residual support = 62.6: O T QD PHE 97 - HB2 PHE 97 2.39 +/- 0.15 100.000% * 99.9164% (0.45 10.00 2.44 62.60) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 24.57 +/- 3.67 0.000% * 0.0836% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 7.69, residual support = 60.2: HN ASP- 105 - HB2 PHE 97 2.38 +/- 0.28 100.000% * 99.8969% (0.95 7.69 60.21) = 100.000% kept HN ALA 88 - HB2 PHE 97 25.85 +/- 1.86 0.000% * 0.1031% (0.38 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3067 (8.40, 2.99, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.84, residual support = 62.6: O HN PHE 97 - HB2 PHE 97 2.57 +/- 0.20 99.979% * 99.4614% (0.90 4.84 62.60) = 100.000% kept HN LEU 115 - HB2 PHE 97 10.91 +/- 0.48 0.018% * 0.4111% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.62 +/- 0.42 0.003% * 0.1275% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 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 = 60.2: T HB3 ASP- 105 - HB2 PHE 97 3.03 +/- 0.22 90.351% * 98.4773% (0.99 10.00 3.78 60.21) = 99.935% kept T QB LYS+ 106 - HB2 PHE 97 4.79 +/- 0.37 7.135% * 0.7956% (0.80 10.00 0.02 11.11) = 0.064% HB ILE 103 - HB2 PHE 97 7.02 +/- 0.29 0.618% * 0.0994% (1.00 1.00 0.02 0.79) = 0.001% HG12 ILE 103 - HB2 PHE 97 5.93 +/- 0.34 1.836% * 0.0197% (0.20 1.00 0.02 0.79) = 0.000% HG LEU 123 - HB2 PHE 97 12.32 +/- 0.90 0.024% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.35 +/- 0.52 0.006% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 16.36 +/- 1.07 0.005% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 13.70 +/- 0.77 0.012% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.51 +/- 1.24 0.009% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.03 +/- 0.72 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 18.17 +/- 1.03 0.002% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 22.52 +/- 1.36 0.001% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 23.67 +/- 0.63 0.000% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.63, residual support = 17.3: T HB2 LEU 104 - HB2 PHE 97 3.47 +/- 0.36 66.810% * 82.1337% (0.31 10.00 4.74 18.07) = 95.252% kept QG2 ILE 103 - HB2 PHE 97 4.46 +/- 0.38 17.254% * 9.2947% (0.25 1.00 2.80 0.79) = 2.784% kept QD2 LEU 40 - HB2 PHE 97 4.62 +/- 0.49 14.180% * 7.9684% (0.38 1.00 1.60 1.76) = 1.961% kept QD1 LEU 67 - HB2 PHE 97 7.58 +/- 1.63 0.934% * 0.0908% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 7.76 +/- 0.31 0.629% * 0.0527% (0.20 1.00 0.02 0.02) = 0.001% QD1 ILE 119 - HB2 PHE 97 9.71 +/- 0.56 0.173% * 0.1614% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 14.58 +/- 0.86 0.013% * 0.2517% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.49 +/- 0.53 0.006% * 0.0466% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.337, support = 1.83, residual support = 6.3: T QD2 LEU 40 - HB3 PHE 97 3.43 +/- 0.43 34.580% * 81.5906% (0.36 10.00 1.26 1.76) = 72.132% kept HB2 LEU 104 - HB3 PHE 97 3.03 +/- 0.51 62.122% * 17.5416% (0.29 1.00 3.30 18.07) = 27.859% kept QD1 LEU 67 - HB3 PHE 97 6.52 +/- 1.86 1.408% * 0.1177% (0.32 1.00 0.02 0.02) = 0.004% QG2 ILE 103 - HB3 PHE 97 5.44 +/- 0.56 1.722% * 0.0860% (0.24 1.00 0.02 0.79) = 0.004% QD1 ILE 119 - HB3 PHE 97 9.60 +/- 0.52 0.066% * 0.2092% (0.57 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 8.92 +/- 0.34 0.094% * 0.0683% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 14.90 +/- 0.99 0.005% * 0.3263% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.34 +/- 0.76 0.003% * 0.0604% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 62.6: O T QD PHE 97 - HB3 PHE 97 2.61 +/- 0.17 100.000% * 99.8821% (0.87 10.00 2.74 62.60) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 25.91 +/- 3.55 0.000% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 24.39 +/- 0.92 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.49, residual support = 60.2: HN ASP- 105 - HB3 PHE 97 3.38 +/- 0.48 99.994% * 99.0781% (0.46 5.49 60.21) = 100.000% kept HN PHE 55 - HB3 PHE 97 18.25 +/- 0.46 0.005% * 0.2784% (0.36 0.02 0.02) = 0.000% HN ALA 88 - HB3 PHE 97 27.01 +/- 1.81 0.001% * 0.6435% (0.82 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.19, residual support = 62.6: O HN PHE 97 - HB3 PHE 97 3.63 +/- 0.16 99.891% * 99.4977% (0.85 5.19 62.60) = 100.000% kept HN LEU 115 - HB3 PHE 97 11.76 +/- 0.42 0.092% * 0.3835% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 15.53 +/- 0.36 0.017% * 0.1189% (0.26 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.12 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 2.25, residual support = 59.4: HB3 ASP- 105 - HB3 PHE 97 3.75 +/- 0.35 93.444% * 69.8891% (0.72 1.00 2.28 60.21) = 98.259% kept QB LYS+ 106 - HB3 PHE 97 6.18 +/- 0.37 5.118% * 22.4516% (0.93 1.00 0.57 11.11) = 1.729% kept HB ILE 103 - HB3 PHE 97 7.82 +/- 0.46 1.195% * 0.5517% (0.65 1.00 0.02 0.79) = 0.010% HB3 LYS+ 38 - HB3 PHE 97 13.31 +/- 1.31 0.071% * 0.5832% (0.69 1.00 0.02 0.02) = 0.001% HB ILE 56 - HB3 PHE 97 14.31 +/- 0.62 0.036% * 0.6967% (0.82 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 16.92 +/- 0.48 0.013% * 1.7880% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.50 +/- 0.55 0.034% * 0.6967% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 14.86 +/- 1.08 0.033% * 0.5195% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.14 +/- 0.60 0.040% * 0.4225% (0.50 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.63 +/- 0.44 0.010% * 0.3014% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 21.33 +/- 0.71 0.003% * 0.5832% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 23.14 +/- 1.46 0.002% * 0.7751% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 24.63 +/- 0.53 0.001% * 0.7414% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.294, support = 4.2, residual support = 27.4: HG12 ILE 103 - HA LEU 98 3.56 +/- 0.42 75.723% * 51.3546% (0.25 4.63 28.57) = 87.685% kept HB VAL 41 - HA LEU 98 5.73 +/- 1.37 13.314% * 25.0302% (0.38 1.50 29.94) = 7.515% kept QB LYS+ 102 - HA LEU 98 5.08 +/- 0.40 10.600% * 20.0531% (0.98 0.46 2.05) = 4.793% kept HB2 LEU 71 - HA LEU 98 9.16 +/- 0.68 0.325% * 0.8873% (1.00 0.02 0.02) = 0.007% QB LYS+ 66 - HA LEU 98 14.08 +/- 0.60 0.022% * 0.5034% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 16.77 +/- 0.40 0.008% * 0.8892% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.48 +/- 0.30 0.004% * 0.7427% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.40 +/- 0.76 0.003% * 0.5393% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 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 = 28.6: HA ILE 103 - HA LEU 98 2.02 +/- 0.17 99.402% * 94.1073% (0.73 2.96 28.57) = 99.998% kept HA LEU 104 - HA LEU 98 4.85 +/- 0.19 0.586% * 0.2437% (0.28 0.02 6.20) = 0.002% HA THR 39 - HA LEU 98 9.78 +/- 0.40 0.009% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 44 - HA LEU 98 12.01 +/- 0.37 0.002% * 0.7861% (0.90 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 20.40 +/- 0.33 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 21.23 +/- 1.34 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 25.68 +/- 2.17 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 27.72 +/- 2.84 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 26.72 +/- 3.45 0.000% * 0.6365% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 23.18 +/- 0.64 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 27.88 +/- 2.03 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.19 +/- 0.31 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 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 = 4.58: HN ASP- 105 - HA LEU 98 4.21 +/- 0.10 99.999% * 99.7775% (0.95 3.56 4.58) = 100.000% kept HN ALA 88 - HA LEU 98 27.47 +/- 2.14 0.001% * 0.2225% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.39 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 15.9: O HN LYS+ 99 - HA LEU 98 2.20 +/- 0.04 99.749% * 98.9887% (0.80 3.99 15.89) = 99.999% kept HE1 HIS 122 - HA LEU 98 7.43 +/- 2.40 0.245% * 0.4496% (0.73 0.02 0.02) = 0.001% HN ASN 35 - HA LEU 98 11.22 +/- 0.62 0.006% * 0.2112% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 21.65 +/- 1.40 0.000% * 0.3505% (0.57 0.02 0.02) = 0.000% Distance limit 2.73 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 = 2.9, residual support = 6.2: HN LEU 104 - HA LEU 98 2.28 +/- 0.14 99.995% * 99.5495% (0.92 2.90 6.20) = 100.000% kept HN PHE 72 - HA LEU 98 12.09 +/- 0.25 0.005% * 0.4505% (0.61 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 79.8: O HN LEU 98 - HA LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.98 5.21 79.78) = 100.000% kept Distance limit 3.50 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 = 0.447, support = 3.09, residual support = 29.7: T HB VAL 41 - QB LEU 98 3.17 +/- 1.48 51.698% * 78.5461% (0.42 10.00 2.96 29.94) = 81.853% kept HG12 ILE 103 - QB LEU 98 2.82 +/- 0.79 46.683% * 19.2794% (0.56 1.00 3.69 28.57) = 18.142% kept HB ILE 103 - QB LEU 98 4.55 +/- 0.45 1.465% * 0.1108% (0.60 1.00 0.02 28.57) = 0.003% T QB LYS+ 106 - QB LEU 98 6.72 +/- 0.60 0.102% * 0.4981% (0.27 10.00 0.02 0.02) = 0.001% T QB LYS+ 33 - QB LEU 98 10.16 +/- 0.52 0.011% * 0.7855% (0.42 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QB LEU 98 7.90 +/- 0.25 0.037% * 0.0979% (0.53 1.00 0.02 4.58) = 0.000% HG LEU 123 - QB LEU 98 15.45 +/- 1.01 0.001% * 0.1447% (0.78 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 15.64 +/- 0.92 0.001% * 0.1172% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.45 +/- 0.58 0.002% * 0.0498% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 19.94 +/- 0.94 0.000% * 0.1447% (0.78 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 19.83 +/- 1.63 0.000% * 0.0550% (0.30 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.35 +/- 0.82 0.000% * 0.1044% (0.56 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 23.04 +/- 0.70 0.000% * 0.0663% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 3.62, residual support = 15.9: HN LYS+ 99 - QB LEU 98 3.38 +/- 0.22 98.433% * 97.1942% (0.27 3.62 15.89) = 99.988% kept HN ASN 35 - QB LEU 98 8.27 +/- 0.65 0.488% * 1.4518% (0.72 0.02 0.02) = 0.007% HE1 HIS 122 - QB LEU 98 8.02 +/- 2.02 1.073% * 0.4334% (0.22 0.02 0.02) = 0.005% HN GLU- 14 - QB LEU 98 18.36 +/- 1.47 0.005% * 0.2682% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 22.45 +/- 2.21 0.002% * 0.6523% (0.33 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.09 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 3.44, residual support = 29.9: HN VAL 41 - QB LEU 98 3.39 +/- 0.50 100.000% *100.0000% (0.85 3.44 29.94) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.06, residual support = 79.8: O HN LEU 98 - QB LEU 98 2.79 +/- 0.25 100.000% *100.0000% (0.85 5.06 79.78) = 100.000% kept Distance limit 3.22 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 = 79.8: O HA LEU 98 - HG LEU 98 3.01 +/- 0.49 100.000% *100.0000% (0.69 4.04 79.78) = 100.000% kept Distance limit 3.90 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 = 3.92, residual support = 79.8: HN LEU 98 - HG LEU 98 3.26 +/- 0.72 100.000% *100.0000% (0.98 3.92 79.78) = 100.000% kept Distance limit 3.64 A violated in 0 structures by 0.13 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.8, residual support = 28.6: T HA ILE 103 - QD1 LEU 98 2.54 +/- 0.39 99.329% * 95.3462% (0.25 10.00 3.80 28.57) = 99.981% kept T HA LEU 104 - QD1 LEU 98 6.06 +/- 0.42 0.608% * 2.9222% (0.76 10.00 0.02 6.20) = 0.019% HA ASP- 44 - QD1 LEU 98 9.73 +/- 1.61 0.057% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.37 +/- 1.38 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 15.73 +/- 1.36 0.003% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 98 20.21 +/- 3.23 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.02 +/- 2.29 0.000% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 23.75 +/- 2.75 0.000% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 21.37 +/- 2.20 0.000% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.01 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.784, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 9.45 +/- 1.26 56.648% * 33.8723% (0.84 0.02 0.02) = 62.570% kept QD PHE 59 - QD1 LEU 98 11.41 +/- 1.30 20.916% * 33.8723% (0.84 0.02 0.02) = 23.103% kept HE21 GLN 30 - QD1 LEU 98 11.08 +/- 1.15 21.954% * 19.7390% (0.49 0.02 0.02) = 14.131% kept HH2 TRP 49 - QD1 LEU 98 21.02 +/- 1.58 0.481% * 12.5164% (0.31 0.02 0.02) = 0.196% Distance limit 3.46 A violated in 20 structures by 5.07 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 17.6: T QD1 LEU 104 - HB2 LYS+ 99 2.07 +/- 0.27 99.983% * 98.4796% (0.69 10.00 2.96 17.60) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.11 +/- 0.84 0.011% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 12.54 +/- 0.89 0.004% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 21.95 +/- 1.16 0.000% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.35 +/- 0.83 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 20.74 +/- 3.62 0.000% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 20.33 +/- 3.09 0.000% * 0.0643% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.59, residual support = 16.2: T QD2 LEU 40 - HB2 LYS+ 99 3.16 +/- 0.64 97.581% * 99.5023% (0.95 10.00 2.59 16.22) = 99.998% kept QG2 ILE 103 - HB2 LYS+ 99 7.05 +/- 0.26 1.224% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LYS+ 99 8.52 +/- 1.80 0.520% * 0.1015% (0.97 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 8.14 +/- 0.64 0.569% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 10.95 +/- 0.71 0.071% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.79 +/- 0.76 0.031% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 21.08 +/- 0.97 0.001% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 19.33 +/- 0.98 0.003% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.03 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.76, residual support = 178.1: O HN LYS+ 99 - HB2 LYS+ 99 2.68 +/- 0.21 98.412% * 97.8491% (0.31 4.76 178.14) = 99.994% kept HE1 HIS 122 - HB2 LYS+ 99 6.97 +/- 2.44 1.568% * 0.3323% (0.25 0.02 0.02) = 0.005% HN ASN 35 - HB2 LYS+ 99 11.81 +/- 0.79 0.019% * 1.1130% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 21.22 +/- 1.28 0.001% * 0.2056% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 25.41 +/- 2.08 0.000% * 0.5001% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 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 = 5.15, residual support = 178.1: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.01 98.457% * 99.2144% (0.80 5.15 178.14) = 99.995% kept HE1 HIS 122 - HA LYS+ 99 7.13 +/- 2.38 1.425% * 0.3493% (0.73 0.02 0.02) = 0.005% HN ASN 35 - HA LYS+ 99 9.28 +/- 0.82 0.116% * 0.1641% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 18.90 +/- 1.24 0.001% * 0.2723% (0.57 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.83, residual support = 40.4: O HN GLU- 100 - HA LYS+ 99 2.19 +/- 0.02 100.000% *100.0000% (0.84 6.83 40.37) = 100.000% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 5.25, residual support = 188.3: O QE LYS+ 99 - HG2 LYS+ 99 2.62 +/- 0.55 35.813% * 81.4319% (0.99 5.50 178.14) = 72.101% kept O QE LYS+ 38 - HG2 LYS+ 38 2.25 +/- 0.33 63.959% * 17.6422% (0.26 4.58 214.51) = 27.898% kept QE LYS+ 102 - HG2 LYS+ 99 8.81 +/- 1.26 0.182% * 0.2282% (0.76 0.02 1.35) = 0.001% QE LYS+ 38 - HG2 LYS+ 99 9.76 +/- 0.83 0.010% * 0.2825% (0.95 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 9.55 +/- 0.97 0.017% * 0.0807% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.28 +/- 0.51 0.013% * 0.1019% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 13.73 +/- 2.28 0.005% * 0.0622% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 17.42 +/- 1.00 0.000% * 0.1121% (0.38 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 17.13 +/- 1.44 0.000% * 0.0305% (0.10 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.58 +/- 0.82 0.000% * 0.0278% (0.09 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.08, residual support = 178.1: O T HA LYS+ 99 - HG2 LYS+ 99 2.72 +/- 0.41 86.823% * 98.9579% (0.84 10.00 7.08 178.14) = 99.992% kept HA LEU 40 - HG2 LYS+ 99 4.15 +/- 0.49 7.566% * 0.0671% (0.57 1.00 0.02 16.22) = 0.006% HA ASN 35 - HG2 LYS+ 38 5.03 +/- 0.89 4.809% * 0.0305% (0.26 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - HG2 LYS+ 38 9.74 +/- 0.55 0.063% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 LYS+ 99 8.92 +/- 1.07 0.138% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 13.71 +/- 3.73 0.483% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.90 +/- 0.32 0.093% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 13.05 +/- 1.17 0.009% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 15.94 +/- 1.26 0.003% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 16.35 +/- 3.34 0.010% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 21.18 +/- 0.75 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 20.09 +/- 1.83 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 20.62 +/- 1.57 0.001% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.57 +/- 0.90 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.68 +/- 0.59 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 26.72 +/- 2.05 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 26.10 +/- 2.81 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.46 +/- 1.43 0.000% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.76, support = 0.0197, residual support = 0.345: HA LEU 40 - HA GLU- 100 4.81 +/- 0.69 52.207% * 5.0872% (0.80 1.00 0.02 0.02) = 92.365% kept HA SER 37 - HA LYS+ 38 5.05 +/- 0.27 36.905% * 0.2934% (0.05 1.00 0.02 8.65) = 3.765% kept HA SER 37 - HA GLU- 100 9.00 +/- 1.25 1.482% * 4.8552% (0.76 1.00 0.02 0.02) = 2.503% kept HA LEU 40 - HA LYS+ 38 6.57 +/- 0.55 8.168% * 0.3074% (0.05 1.00 0.02 0.02) = 0.873% HA VAL 42 - HA GLU- 100 10.57 +/- 0.61 0.415% * 1.4144% (0.22 1.00 0.02 0.02) = 0.204% HA GLU- 15 - HA GLU- 100 15.82 +/- 1.72 0.043% * 6.0098% (0.95 1.00 0.02 0.02) = 0.091% T HA PRO 58 - HA GLU- 100 23.95 +/- 0.75 0.003% * 58.6465% (0.92 10.00 0.02 0.02) = 0.061% HA GLU- 15 - HA LYS+ 38 13.16 +/- 2.43 0.414% * 0.3631% (0.06 1.00 0.02 0.02) = 0.052% HA SER 13 - HA GLU- 100 19.94 +/- 2.30 0.012% * 6.0098% (0.95 1.00 0.02 0.02) = 0.025% HA GLN 17 - HA GLU- 100 18.59 +/- 1.08 0.014% * 4.8552% (0.76 1.00 0.02 0.02) = 0.024% HA LEU 123 - HA GLU- 100 17.23 +/- 1.13 0.023% * 1.2573% (0.20 1.00 0.02 0.02) = 0.010% HA SER 13 - HA LYS+ 38 16.53 +/- 2.70 0.050% * 0.3631% (0.06 1.00 0.02 0.02) = 0.006% HA VAL 42 - HA LYS+ 38 12.04 +/- 0.33 0.193% * 0.0855% (0.01 1.00 0.02 0.02) = 0.006% HA THR 46 - HA GLU- 100 23.82 +/- 0.58 0.003% * 5.3066% (0.84 1.00 0.02 0.02) = 0.006% HA GLN 17 - HA LYS+ 38 17.00 +/- 2.06 0.037% * 0.2934% (0.05 1.00 0.02 0.02) = 0.004% T HA PRO 58 - HA LYS+ 38 24.34 +/- 1.32 0.003% * 3.5438% (0.06 10.00 0.02 0.02) = 0.004% HA ILE 56 - HA GLU- 100 23.42 +/- 0.67 0.003% * 0.8598% (0.14 1.00 0.02 0.02) = 0.001% HA LEU 123 - HA LYS+ 38 18.44 +/- 1.44 0.017% * 0.0760% (0.01 1.00 0.02 0.02) = 0.000% HA THR 46 - HA LYS+ 38 24.53 +/- 0.57 0.003% * 0.3207% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 56 - HA LYS+ 38 24.71 +/- 0.66 0.003% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 16 structures by 0.76 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 14.9: O HN GLY 101 - HA GLU- 100 3.15 +/- 0.43 98.100% * 99.9687% (1.00 3.86 14.95) = 99.999% kept HN GLY 101 - HA LYS+ 38 7.14 +/- 2.19 1.900% * 0.0313% (0.06 0.02 0.02) = 0.001% Distance limit 3.20 A violated in 0 structures by 0.14 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.23 +/- 0.11 99.198% * 99.9811% (0.84 6.39 75.94) = 100.000% kept HN GLU- 100 - HA LYS+ 38 5.65 +/- 1.43 0.802% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.758, support = 0.0199, residual support = 0.0199: T HA LYS+ 33 - HB2 GLU- 100 12.89 +/- 0.94 12.123% * 28.3278% (1.00 10.00 0.02 0.02) = 47.748% kept T HA GLN 32 - HB2 GLU- 100 11.95 +/- 1.33 23.302% * 8.7627% (0.31 10.00 0.02 0.02) = 28.390% kept HA VAL 70 - HB2 GLU- 100 10.94 +/- 0.69 32.909% * 2.3714% (0.84 1.00 0.02 0.02) = 10.851% kept T HA GLU- 29 - HB2 GLU- 100 17.24 +/- 1.05 2.247% * 27.8286% (0.98 10.00 0.02 0.02) = 8.694% kept HB2 SER 37 - HB2 GLU- 100 11.66 +/- 1.73 27.354% * 0.5618% (0.20 1.00 0.02 0.02) = 2.137% kept T HA GLN 116 - HB2 GLU- 100 22.26 +/- 0.57 0.493% * 23.7140% (0.84 10.00 0.02 0.02) = 1.626% kept HA VAL 18 - HB2 GLU- 100 18.76 +/- 0.77 1.296% * 2.7399% (0.97 1.00 0.02 0.02) = 0.494% HB2 SER 82 - HB2 GLU- 100 29.73 +/- 4.10 0.103% * 2.6208% (0.92 1.00 0.02 0.02) = 0.037% HA SER 48 - HB2 GLU- 100 31.32 +/- 0.55 0.061% * 1.6074% (0.57 1.00 0.02 0.02) = 0.014% HD2 PRO 52 - HB2 GLU- 100 30.36 +/- 0.59 0.076% * 0.4972% (0.18 1.00 0.02 0.02) = 0.005% HA ALA 88 - HB2 GLU- 100 34.59 +/- 1.67 0.035% * 0.9684% (0.34 1.00 0.02 0.02) = 0.005% Distance limit 3.30 A violated in 20 structures by 5.77 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.31, residual support = 40.4: HG2 LYS+ 99 - HG2 GLU- 100 3.35 +/- 0.05 98.152% * 97.5125% (0.45 5.31 40.37) = 99.991% kept HG2 LYS+ 38 - HG2 GLU- 100 7.39 +/- 1.73 1.819% * 0.4634% (0.57 0.02 0.02) = 0.009% HB2 LEU 31 - HG2 GLU- 100 13.56 +/- 1.11 0.026% * 0.1434% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.37 +/- 0.74 0.002% * 0.8024% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 21.74 +/- 1.27 0.001% * 0.1620% (0.20 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 30.78 +/- 1.20 0.000% * 0.7341% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 25.57 +/- 1.05 0.001% * 0.1822% (0.22 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.10 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.12, residual support = 40.4: HG2 LYS+ 99 - HG3 GLU- 100 2.20 +/- 0.29 99.935% * 96.8132% (0.45 4.12 40.37) = 100.000% kept HG2 LYS+ 38 - HG3 GLU- 100 8.36 +/- 1.41 0.063% * 0.5937% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 GLU- 100 13.58 +/- 0.92 0.002% * 0.1837% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.68 +/- 0.28 0.000% * 1.0279% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 21.60 +/- 0.93 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 30.04 +/- 1.02 0.000% * 0.9405% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 24.29 +/- 0.83 0.000% * 0.2335% (0.22 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.47, residual support = 75.9: O HA GLU- 100 - HG3 GLU- 100 3.13 +/- 0.34 97.372% * 98.8312% (1.00 4.47 75.94) = 99.998% kept HA LYS+ 38 - HG3 GLU- 100 6.47 +/- 1.47 2.627% * 0.0877% (0.20 0.02 0.02) = 0.002% HD2 PRO 58 - HG3 GLU- 100 25.17 +/- 0.46 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HA VAL 83 - HG3 GLU- 100 29.05 +/- 3.69 0.000% * 0.4432% (1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 26.49 +/- 0.62 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.05 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.33, residual support = 75.9: HN GLU- 100 - HG3 GLU- 100 2.62 +/- 0.27 100.000% *100.0000% (0.97 4.33 75.94) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 3.20 +/- 0.70 100.000% *100.0000% (0.84 6.52 75.94) = 100.000% kept Distance limit 4.03 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 = 4.67, residual support = 160.0: O HN LYS+ 102 - QB LYS+ 102 2.49 +/- 0.21 99.485% * 98.4510% (1.00 4.67 159.99) = 99.999% kept HN LYS+ 102 - HB VAL 41 7.43 +/- 1.17 0.257% * 0.1896% (0.45 0.02 0.02) = 0.000% HN THR 39 - HB VAL 41 7.54 +/- 0.80 0.164% * 0.1152% (0.27 0.02 0.13) = 0.000% HN GLU- 36 - HB VAL 41 8.87 +/- 1.29 0.070% * 0.1833% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 10.80 +/- 1.05 0.019% * 0.2564% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.85 +/- 0.92 0.006% * 0.4080% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 23.29 +/- 2.86 0.000% * 0.2735% (0.65 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 22.53 +/- 2.24 0.000% * 0.1229% (0.29 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 22.3: HN ILE 103 - QB LYS+ 102 3.24 +/- 0.40 99.533% * 98.9496% (1.00 5.47 22.33) = 99.999% kept HN ILE 103 - HB VAL 41 8.65 +/- 1.33 0.455% * 0.1624% (0.45 0.02 0.02) = 0.001% HN GLY 109 - QB LYS+ 102 18.02 +/- 0.44 0.004% * 0.1902% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.30 +/- 0.98 0.005% * 0.0855% (0.24 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 25.82 +/- 0.86 0.000% * 0.3420% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 24.29 +/- 0.74 0.001% * 0.1537% (0.43 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 25.05 +/- 3.16 0.001% * 0.0805% (0.22 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 22.03 +/- 2.88 0.001% * 0.0362% (0.10 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.4, residual support = 160.0: HN LYS+ 102 - HG2 LYS+ 102 3.57 +/- 0.51 98.371% * 99.2088% (0.73 4.40 159.99) = 99.996% kept HN ASP- 105 - HG2 LYS+ 102 8.87 +/- 1.41 1.517% * 0.2330% (0.38 0.02 0.02) = 0.004% HN GLU- 36 - HG2 LYS+ 102 14.26 +/- 1.31 0.028% * 0.3266% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 12.32 +/- 1.26 0.083% * 0.1087% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 26.72 +/- 3.21 0.001% * 0.1229% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.09 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.473, support = 0.0191, residual support = 0.0191: T QB SER 117 - HA ILE 103 12.87 +/- 0.56 16.858% * 7.5887% (0.34 10.00 0.02 0.02) = 50.320% kept HA LYS+ 121 - HA ILE 103 11.96 +/- 0.45 25.360% * 1.5282% (0.69 1.00 0.02 0.02) = 15.243% kept HB THR 94 - HA ILE 103 13.52 +/- 0.50 12.082% * 1.7002% (0.76 1.00 0.02 0.02) = 8.080% kept HA2 GLY 16 - HA THR 39 12.79 +/- 1.83 21.093% * 0.6592% (0.30 1.00 0.02 0.02) = 5.469% kept HA ALA 120 - HA ILE 103 15.60 +/- 0.51 5.113% * 2.2050% (0.99 1.00 0.02 0.02) = 4.435% kept T QB SER 85 - HA ILE 103 24.18 +/- 2.73 0.451% * 19.9520% (0.90 10.00 0.02 0.02) = 3.539% kept T QB SER 48 - HA ILE 103 23.61 +/- 0.49 0.425% * 19.2979% (0.87 10.00 0.02 0.02) = 3.227% kept T QB SER 117 - HA THR 39 19.16 +/- 0.73 1.501% * 2.5072% (0.11 10.00 0.02 0.02) = 1.480% kept HA LYS+ 65 - HA THR 39 15.61 +/- 1.08 5.246% * 0.6139% (0.28 1.00 0.02 0.02) = 1.267% kept T HA2 GLY 51 - HA ILE 103 26.29 +/- 0.40 0.221% * 13.4936% (0.61 10.00 0.02 0.02) = 1.171% kept T HD2 PRO 52 - HA ILE 103 23.20 +/- 0.52 0.471% * 5.5474% (0.25 10.00 0.02 0.02) = 1.028% kept HA LYS+ 65 - HA ILE 103 19.58 +/- 0.59 1.319% * 1.8582% (0.84 1.00 0.02 0.02) = 0.964% HA LYS+ 121 - HA THR 39 15.85 +/- 0.88 4.729% * 0.5049% (0.23 1.00 0.02 0.02) = 0.939% HA2 GLY 16 - HA ILE 103 19.93 +/- 1.12 1.194% * 1.9952% (0.90 1.00 0.02 0.02) = 0.937% HA ALA 120 - HA THR 39 17.66 +/- 1.24 2.531% * 0.7285% (0.33 1.00 0.02 0.02) = 0.725% T QB SER 48 - HA THR 39 27.21 +/- 0.57 0.181% * 6.3756% (0.29 10.00 0.02 0.02) = 0.453% T QB SER 85 - HA THR 39 30.08 +/- 2.04 0.110% * 6.5917% (0.30 10.00 0.02 0.02) = 0.284% HB THR 94 - HA THR 39 20.80 +/- 0.35 0.903% * 0.5617% (0.25 1.00 0.02 0.02) = 0.199% T HA2 GLY 51 - HA THR 39 30.92 +/- 0.54 0.083% * 4.4580% (0.20 10.00 0.02 0.02) = 0.145% T HD2 PRO 52 - HA THR 39 28.67 +/- 0.48 0.131% * 1.8327% (0.08 10.00 0.02 0.02) = 0.094% Distance limit 3.07 A violated in 20 structures by 6.59 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 = 36.9: O HN LEU 104 - HA ILE 103 2.18 +/- 0.00 99.982% * 99.6555% (0.92 6.97 36.90) = 100.000% kept HN PHE 72 - HA THR 39 10.13 +/- 0.66 0.011% * 0.0621% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 11.30 +/- 0.33 0.005% * 0.0945% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 13.66 +/- 0.26 0.002% * 0.1879% (0.61 0.02 0.02) = 0.000% Distance limit 2.75 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 = 0.345, support = 3.93, residual support = 37.8: O HN THR 39 - HA THR 39 2.76 +/- 0.05 96.448% * 34.5575% (0.33 3.95 38.72) = 94.605% kept HN LYS+ 102 - HA ILE 103 4.95 +/- 0.22 3.020% * 62.8999% (0.65 3.64 22.33) = 5.392% kept HN GLU- 36 - HA THR 39 7.75 +/- 1.12 0.412% * 0.1474% (0.28 0.02 0.12) = 0.002% HN LYS+ 102 - HA THR 39 9.15 +/- 0.93 0.093% * 0.1142% (0.21 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.27 +/- 0.82 0.014% * 0.5295% (0.99 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.60 +/- 0.59 0.005% * 0.4462% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.84 +/- 0.97 0.002% * 0.2600% (0.49 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 21.81 +/- 2.97 0.001% * 0.5330% (1.00 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.31 +/- 0.80 0.002% * 0.0859% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.61 +/- 0.66 0.001% * 0.0824% (0.15 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 23.35 +/- 0.51 0.000% * 0.1057% (0.20 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 18.69 +/- 0.74 0.001% * 0.0272% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 29.98 +/- 2.05 0.000% * 0.1761% (0.33 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 30.29 +/- 0.39 0.000% * 0.0349% (0.07 0.02 0.02) = 0.000% Distance limit 3.24 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 = 3.8, residual support = 28.6: T QD1 LEU 98 - HA ILE 103 2.54 +/- 0.39 99.924% * 99.6453% (0.41 10.00 3.80 28.57) = 100.000% kept QD1 LEU 98 - HA THR 39 9.52 +/- 0.82 0.060% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 11.99 +/- 0.49 0.012% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.60 +/- 0.60 0.004% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.38, support = 2.89, residual support = 5.81: HN ASP- 105 - QG2 ILE 103 2.66 +/- 0.35 99.333% * 30.7776% (0.38 2.88 5.57) = 98.559% kept HN LYS+ 102 - QG2 ILE 103 6.45 +/- 0.22 0.650% * 68.7112% (0.73 3.33 22.33) = 1.441% kept HN GLU- 36 - QG2 ILE 103 14.89 +/- 0.51 0.004% * 0.2991% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 13.04 +/- 0.69 0.010% * 0.0996% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 ILE 103 16.95 +/- 2.73 0.003% * 0.1125% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.67, residual support = 36.9: HN LEU 104 - QG2 ILE 103 3.25 +/- 0.11 99.980% * 99.9415% (0.90 6.67 36.90) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.46 +/- 0.26 0.020% * 0.0585% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.71, residual support = 138.0: O HN ILE 103 - HB ILE 103 2.02 +/- 0.03 99.999% * 99.4975% (1.00 6.71 137.95) = 100.000% kept HN GLY 109 - HB ILE 103 15.26 +/- 0.28 0.001% * 0.1560% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB ILE 103 23.69 +/- 0.88 0.000% * 0.2805% (0.95 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 23.52 +/- 3.55 0.000% * 0.0660% (0.22 0.02 0.02) = 0.000% Distance limit 3.01 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 = 138.0: O T HA ILE 103 - HG12 ILE 103 2.26 +/- 0.17 99.803% * 97.9216% (0.20 10.00 5.98 137.95) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.45 +/- 0.16 0.190% * 0.3001% (0.61 1.00 0.02 36.90) = 0.001% HA ASP- 44 - HG12 ILE 103 11.59 +/- 0.61 0.006% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 18.48 +/- 0.50 0.000% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG12 ILE 103 23.70 +/- 3.84 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 23.24 +/- 1.52 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 27.74 +/- 2.52 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 25.16 +/- 2.44 0.000% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 29.88 +/- 3.14 0.000% * 0.1761% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.9, residual support = 138.0: HN ILE 103 - HG12 ILE 103 3.33 +/- 0.13 99.981% * 99.5112% (0.80 6.90 137.95) = 100.000% kept HN GLY 109 - HG12 ILE 103 14.36 +/- 0.29 0.016% * 0.1517% (0.42 0.02 0.02) = 0.000% HN GLN 90 - HG12 ILE 103 22.50 +/- 0.93 0.001% * 0.2728% (0.76 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 21.93 +/- 3.40 0.002% * 0.0642% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.08 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.31, residual support = 138.0: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.988% * 99.2748% (0.58 10.00 4.31 137.95) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.33 +/- 0.41 0.009% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 11.92 +/- 0.57 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.03 +/- 0.29 0.002% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 20.59 +/- 0.78 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 21.02 +/- 1.27 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.458, support = 4.74, residual support = 138.0: O T QD1 ILE 103 - HG12 ILE 103 2.14 +/- 0.01 90.910% * 32.5765% (0.39 10.00 4.62 137.95) = 83.231% kept O T QG2 ILE 103 - HG12 ILE 103 3.17 +/- 0.11 8.935% * 66.7776% (0.80 10.00 5.35 137.95) = 16.769% kept QD2 LEU 40 - HG12 ILE 103 6.41 +/- 0.49 0.144% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 12.09 +/- 0.45 0.003% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 11.31 +/- 1.26 0.005% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 14.27 +/- 0.90 0.001% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 14.59 +/- 0.62 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.37 +/- 0.54 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 5.32, residual support = 28.6: QD1 LEU 98 - HG12 ILE 103 1.95 +/- 0.22 99.999% * 99.7296% (0.72 5.32 28.57) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.03 +/- 0.70 0.001% * 0.2704% (0.52 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.753, support = 4.05, residual support = 138.0: O QD1 ILE 103 - HG13 ILE 103 2.14 +/- 0.01 63.225% * 79.5964% (0.84 3.97 137.95) = 87.544% kept O QG2 ILE 103 - HG13 ILE 103 2.35 +/- 0.12 36.772% * 19.4716% (0.18 4.63 137.95) = 12.456% kept QD2 LEU 71 - HG13 ILE 103 12.65 +/- 0.60 0.002% * 0.3488% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 13.82 +/- 0.57 0.001% * 0.4635% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.98 +/- 0.35 0.000% * 0.1198% (0.25 0.02 0.02) = 0.000% Distance limit 2.53 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 = 2.4, residual support = 28.6: QD1 LEU 98 - HG13 ILE 103 2.92 +/- 0.66 99.987% * 99.4027% (0.90 2.40 28.57) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.36 +/- 0.71 0.013% * 0.5973% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.05 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.53, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 10.43 +/- 1.01 51.063% * 17.5479% (0.45 0.02 0.02) = 45.802% kept QD PHE 59 - QD1 ILE 103 11.25 +/- 0.91 33.341% * 17.5479% (0.45 0.02 0.02) = 29.905% kept HE21 GLN 30 - QD1 ILE 103 12.87 +/- 0.80 14.397% * 30.1124% (0.77 0.02 0.02) = 22.160% kept HH2 TRP 49 - QD1 ILE 103 19.59 +/- 1.12 1.199% * 34.7918% (0.89 0.02 0.02) = 2.133% kept Distance limit 3.91 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 0.02, residual support = 0.02: HD21 ASN 69 - QD1 ILE 103 15.74 +/- 1.42 22.939% * 20.5212% (0.63 0.02 0.02) = 29.162% kept HN GLN 17 - QD1 ILE 103 17.00 +/- 0.79 13.452% * 25.9142% (0.80 0.02 0.02) = 21.596% kept HN TRP 87 - QD1 ILE 103 17.64 +/- 2.38 12.376% * 21.6935% (0.67 0.02 0.02) = 16.631% kept HE3 TRP 87 - QD1 ILE 103 17.48 +/- 2.86 14.042% * 16.9137% (0.52 0.02 0.02) = 14.713% kept HN ALA 61 - QD1 ILE 103 15.38 +/- 1.01 25.111% * 8.3063% (0.26 0.02 0.02) = 12.921% kept HN ALA 91 - QD1 ILE 103 17.35 +/- 0.63 12.079% * 6.6512% (0.21 0.02 0.02) = 4.977% kept Distance limit 3.57 A violated in 20 structures by 8.53 A, eliminated. Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.67, residual support = 138.0: HN ILE 103 - QD1 ILE 103 3.52 +/- 0.48 99.824% * 99.4056% (0.92 5.67 137.95) = 100.000% kept HN GLY 109 - QD1 ILE 103 11.17 +/- 0.67 0.156% * 0.1845% (0.49 0.02 0.02) = 0.000% HN GLN 90 - QD1 ILE 103 17.75 +/- 0.70 0.008% * 0.3318% (0.87 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 17.51 +/- 2.87 0.012% * 0.0781% (0.21 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 137.9: O HA ILE 103 - HG13 ILE 103 2.77 +/- 0.37 99.156% * 96.6837% (0.73 5.40 137.95) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.26 +/- 0.34 0.795% * 0.1372% (0.28 0.02 36.90) = 0.001% HA ASP- 44 - HG13 ILE 103 10.88 +/- 0.44 0.037% * 0.4424% (0.90 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.71 +/- 0.70 0.008% * 0.1372% (0.28 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.65 +/- 0.42 0.002% * 0.4120% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 23.09 +/- 3.87 0.001% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 24.47 +/- 2.38 0.000% * 0.4120% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 21.21 +/- 0.84 0.001% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 23.78 +/- 1.70 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 28.43 +/- 2.63 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 30.66 +/- 3.19 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.05 +/- 0.46 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.21, residual support = 138.0: HN ILE 103 - HG13 ILE 103 4.27 +/- 0.07 99.856% * 99.4568% (1.00 6.21 137.95) = 100.000% kept HN GLY 109 - HG13 ILE 103 12.95 +/- 0.19 0.129% * 0.1686% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HG13 ILE 103 21.50 +/- 0.95 0.006% * 0.3032% (0.95 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 21.60 +/- 3.30 0.008% * 0.0714% (0.22 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.41 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.28, residual support = 138.0: HN ILE 103 - QG2 ILE 103 3.34 +/- 0.09 99.927% * 99.2298% (0.69 6.28 137.95) = 100.000% kept HN GLY 109 - QG2 ILE 103 11.32 +/- 0.26 0.068% * 0.4439% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 18.98 +/- 0.66 0.003% * 0.2239% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 21.89 +/- 0.62 0.001% * 0.1024% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 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 = 4.72, residual support = 22.3: HA LYS+ 102 - HB ILE 103 4.22 +/- 0.11 99.954% * 98.7504% (0.38 4.72 22.33) = 100.000% kept HA LEU 71 - HB ILE 103 15.68 +/- 0.37 0.039% * 0.2206% (0.20 0.02 0.02) = 0.000% HA ALA 20 - HB ILE 103 20.80 +/- 0.51 0.007% * 1.0290% (0.92 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.24 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.74, residual support = 18.1: T HB2 PHE 97 - HB2 LEU 104 3.47 +/- 0.36 91.222% * 99.7054% (0.82 10.00 4.74 18.07) = 99.997% kept QE LYS+ 99 - HB2 LEU 104 5.69 +/- 0.75 8.376% * 0.0263% (0.22 1.00 0.02 17.60) = 0.002% QE LYS+ 106 - HB2 LEU 104 9.09 +/- 0.65 0.362% * 0.0945% (0.78 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 LEU 104 14.17 +/- 1.32 0.030% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 16.49 +/- 0.82 0.009% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.64, residual support = 36.3: HN ASP- 105 - HB2 LEU 104 2.94 +/- 0.16 100.000% * 99.8806% (0.82 6.64 36.31) = 100.000% kept HN ALA 88 - HB2 LEU 104 28.95 +/- 2.03 0.000% * 0.1194% (0.33 0.02 0.02) = 0.000% Distance limit 3.76 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 = 7.39, residual support = 219.5: O HN LEU 104 - HB2 LEU 104 2.35 +/- 0.06 99.997% * 99.3470% (0.36 7.39 219.49) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.13 +/- 0.24 0.003% * 0.6530% (0.87 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.85, residual support = 219.5: O HN LEU 104 - HB3 LEU 104 3.55 +/- 0.02 99.979% * 99.8085% (0.71 6.85 219.49) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.64 +/- 0.28 0.021% * 0.1915% (0.46 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.41, residual support = 219.5: HN LEU 104 - HG LEU 104 2.84 +/- 0.20 99.990% * 99.8230% (0.92 7.41 219.49) = 100.000% kept HN PHE 72 - HG LEU 104 13.24 +/- 0.55 0.010% * 0.1770% (0.61 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 17.6: HN LYS+ 99 - HG LEU 104 2.35 +/- 0.49 98.375% * 96.3289% (0.98 1.50 17.60) = 99.978% kept HE1 HIS 122 - HG LEU 104 6.20 +/- 2.40 1.623% * 1.3074% (1.00 0.02 0.02) = 0.022% HN GLN 30 - HG LEU 104 17.06 +/- 0.54 0.001% * 0.5875% (0.45 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 22.14 +/- 1.45 0.000% * 1.2844% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 28.35 +/- 2.94 0.000% * 0.4918% (0.38 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 6.76, residual support = 213.2: HN LEU 104 - QD1 LEU 104 4.11 +/- 0.06 86.474% * 77.6097% (0.40 6.85 219.49) = 96.731% kept HN PHE 72 - QD1 LEU 73 5.94 +/- 0.49 10.458% * 21.6553% (0.18 4.27 27.58) = 3.264% kept HN PHE 72 - QD1 LEU 63 7.98 +/- 0.49 1.709% * 0.1013% (0.18 0.02 18.72) = 0.002% HN PHE 72 - QD1 LEU 104 11.67 +/- 0.30 0.166% * 0.5502% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 8.70 +/- 0.41 0.996% * 0.0418% (0.07 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 73 11.51 +/- 0.71 0.196% * 0.0418% (0.07 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.22 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 2.96, residual support = 17.6: T HB2 LYS+ 99 - QD1 LEU 104 2.07 +/- 0.27 98.016% * 97.1108% (0.40 10.00 2.96 17.60) = 99.999% kept HB VAL 43 - QD1 LEU 73 4.84 +/- 0.87 1.929% * 0.0229% (0.09 1.00 0.02 9.75) = 0.000% T HB VAL 43 - QD1 LEU 104 11.30 +/- 0.41 0.005% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.11 +/- 0.84 0.010% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.06 +/- 0.34 0.033% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 12.54 +/- 0.89 0.004% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 23.06 +/- 1.38 0.000% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 14.09 +/- 1.32 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 15.28 +/- 1.39 0.001% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 17.61 +/- 0.84 0.000% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 23.72 +/- 1.09 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 18.21 +/- 0.97 0.000% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 17.6: HB2 LYS+ 99 - QD2 LEU 104 2.34 +/- 0.39 98.181% * 87.1245% (0.90 1.00 2.00 17.60) = 99.996% kept T HB VAL 43 - QD2 LEU 104 11.02 +/- 0.46 0.014% * 9.3754% (0.97 10.00 0.02 0.02) = 0.002% T HB VAL 43 - QG1 VAL 41 7.36 +/- 0.54 0.172% * 0.5036% (0.05 10.00 0.02 1.96) = 0.001% T HB VAL 43 - QG2 VAL 18 9.10 +/- 0.76 0.045% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 5.78 +/- 0.35 0.804% * 0.0468% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.63 +/- 0.56 0.774% * 0.0372% (0.04 1.00 0.02 51.00) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 14.70 +/- 0.82 0.003% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.84 +/- 1.14 0.002% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.46 +/- 0.75 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 23.37 +/- 1.39 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.68 +/- 0.93 0.004% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 19.80 +/- 1.30 0.000% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.04 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 39.6: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.795% * 98.4679% (0.72 10.00 3.00 39.56) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 4.95 +/- 0.05 0.196% * 0.1263% (0.93 1.00 0.02 19.35) = 0.000% HB ILE 103 - HB2 ASP- 105 8.47 +/- 0.22 0.008% * 0.0885% (0.65 1.00 0.02 5.57) = 0.000% HB ILE 56 - HB2 ASP- 105 12.84 +/- 0.64 0.001% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.36 +/- 0.52 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.65 +/- 1.22 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.60 +/- 0.47 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 18.34 +/- 1.15 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.14 +/- 0.56 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.62 +/- 0.48 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 20.69 +/- 0.66 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 23.52 +/- 1.46 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 23.43 +/- 0.68 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.17: T QG2 THR 118 - HB2 ASP- 105 2.82 +/- 0.43 100.000% *100.0000% (0.54 10.00 1.50 5.17) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.02 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.17: T QG2 THR 118 - HB3 ASP- 105 3.17 +/- 0.27 100.000% *100.0000% (0.57 10.00 1.50 5.17) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 4.62, residual support = 58.6: HB2 PHE 97 - HB2 ASP- 105 3.69 +/- 0.25 94.222% * 57.8356% (0.89 4.67 60.21) = 96.036% kept QE LYS+ 106 - HB2 ASP- 105 6.33 +/- 0.62 5.397% * 41.6671% (0.85 3.55 19.35) = 3.963% kept HB3 PHE 60 - HB2 ASP- 105 12.24 +/- 1.07 0.097% * 0.1902% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 105 9.98 +/- 0.74 0.275% * 0.0653% (0.24 0.02 0.11) = 0.000% HB3 TRP 27 - HB2 ASP- 105 17.36 +/- 0.65 0.009% * 0.2418% (0.87 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.02 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.78, residual support = 60.2: T HB2 PHE 97 - HB3 ASP- 105 3.03 +/- 0.22 98.867% * 99.2357% (0.87 10.00 3.78 60.21) = 99.996% kept T QE LYS+ 106 - HB3 ASP- 105 7.36 +/- 0.59 0.741% * 0.4703% (0.41 10.00 0.02 19.35) = 0.004% QE LYS+ 99 - HB3 ASP- 105 8.49 +/- 0.74 0.259% * 0.0831% (0.73 1.00 0.02 0.11) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.15 +/- 1.13 0.100% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.67 +/- 1.17 0.027% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 17.34 +/- 0.76 0.003% * 0.1026% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.71 +/- 1.14 0.003% * 0.0513% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 39.6: O T HA ASP- 105 - HB3 ASP- 105 2.98 +/- 0.03 99.999% * 99.8608% (0.87 10.00 3.00 39.56) = 100.000% kept HB THR 23 - HB3 ASP- 105 24.11 +/- 1.20 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA LEU 80 - HB3 ASP- 105 23.90 +/- 2.14 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 22.66 +/- 1.44 0.001% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.37, residual support = 39.6: O HN ASP- 105 - HB3 ASP- 105 2.98 +/- 0.12 100.000% * 99.8188% (0.95 4.37 39.56) = 100.000% kept HN ALA 88 - HB3 ASP- 105 27.16 +/- 1.87 0.000% * 0.1812% (0.38 0.02 0.02) = 0.000% Distance limit 3.86 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 = 19.4: HN LYS+ 106 - HB3 ASP- 105 3.84 +/- 0.11 99.573% * 99.5135% (0.18 3.60 19.35) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.64 +/- 0.48 0.427% * 0.4865% (0.15 0.02 0.02) = 0.002% Distance limit 3.78 A violated in 0 structures by 0.08 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.42, residual support = 60.2: QD PHE 97 - HB2 ASP- 105 2.91 +/- 0.79 99.998% * 99.3148% (0.87 3.42 60.21) = 100.000% kept HZ3 TRP 87 - HB2 ASP- 105 24.31 +/- 4.08 0.001% * 0.5453% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB2 ASP- 105 23.25 +/- 0.88 0.001% * 0.1399% (0.21 0.02 0.02) = 0.000% Distance limit 3.99 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 = 4.49, residual support = 39.6: O HN ASP- 105 - HB2 ASP- 105 3.77 +/- 0.10 99.999% * 99.8234% (0.89 4.49 39.56) = 100.000% kept HN ALA 88 - HB2 ASP- 105 25.84 +/- 1.92 0.001% * 0.1766% (0.36 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 3.62, residual support = 19.4: HN LYS+ 106 - HB2 ASP- 105 2.42 +/- 0.15 99.986% * 99.5151% (0.17 3.62 19.35) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.78 +/- 0.47 0.014% * 0.4849% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.1, residual support = 2.2: T HA MET 96 - HA LYS+ 106 2.80 +/- 0.26 99.970% * 99.9214% (0.87 10.00 1.10 2.20) = 100.000% kept HA PHE 72 - HA LYS+ 106 10.98 +/- 0.28 0.030% * 0.0786% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.07, residual support = 11.1: QD PHE 97 - HA LYS+ 106 3.37 +/- 0.62 99.997% * 99.5899% (0.45 4.07 11.11) = 100.000% kept HZ3 TRP 87 - HA LYS+ 106 21.15 +/- 3.86 0.003% * 0.4101% (0.38 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.07 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.12, residual support = 11.1: HN PHE 97 - HA LYS+ 106 3.15 +/- 0.21 99.747% * 99.1667% (0.90 3.12 11.11) = 99.999% kept HN LEU 115 - HA LYS+ 106 8.83 +/- 0.26 0.222% * 0.6361% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.26 +/- 0.29 0.031% * 0.1972% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.19, residual support = 133.9: O HN LYS+ 106 - HA LYS+ 106 2.87 +/- 0.01 100.000% *100.0000% (0.61 5.19 133.92) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.27, residual support = 25.2: O HN VAL 107 - HA LYS+ 106 2.18 +/- 0.00 100.000% * 99.5294% (0.99 4.27 25.21) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.99 +/- 0.38 0.000% * 0.4706% (1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.41, residual support = 133.9: O HN LYS+ 106 - QB LYS+ 106 3.35 +/- 0.02 99.835% * 99.6752% (0.18 5.41 133.92) = 99.999% kept HN VAL 41 - QB LYS+ 106 9.78 +/- 0.29 0.165% * 0.3248% (0.15 0.02 0.02) = 0.001% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.88, residual support = 25.2: HN VAL 107 - QB LYS+ 106 3.42 +/- 0.07 99.994% * 99.5879% (0.99 4.88 25.21) = 100.000% kept HN GLY 51 - QB LYS+ 106 17.27 +/- 0.40 0.006% * 0.4121% (1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.94, residual support = 133.9: O T HG3 LYS+ 106 - QB LYS+ 106 2.43 +/- 0.07 99.563% * 94.0497% (0.61 10.00 5.94 133.92) = 99.996% kept T QB LEU 98 - QB LYS+ 106 6.72 +/- 0.60 0.283% * 1.1260% (0.73 10.00 0.02 0.02) = 0.003% T HG3 LYS+ 102 - QB LYS+ 106 10.98 +/- 1.34 0.017% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.46 +/- 0.35 0.029% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 8.78 +/- 0.99 0.056% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 11.14 +/- 0.87 0.012% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 17.40 +/- 0.47 0.001% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.06 +/- 0.54 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.43 +/- 0.27 0.029% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.40 +/- 0.27 0.004% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.69 +/- 0.40 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.84 +/- 3.13 0.003% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 22.44 +/- 2.10 0.000% * 0.1467% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.564, residual support = 0.56: QG2 VAL 108 - QB LYS+ 106 2.95 +/- 0.18 99.471% * 93.1053% (1.00 0.56 0.56) = 99.982% kept HB2 LEU 104 - QB LYS+ 106 7.27 +/- 0.11 0.461% * 3.2405% (0.98 0.02 0.02) = 0.016% QD1 ILE 119 - QB LYS+ 106 10.34 +/- 0.40 0.057% * 2.5265% (0.76 0.02 0.02) = 0.002% HG3 LYS+ 112 - QB LYS+ 106 13.75 +/- 0.64 0.011% * 1.1277% (0.34 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.771, support = 4.11, residual support = 23.6: QG2 VAL 107 - QB LYS+ 106 5.65 +/- 0.05 5.718% * 98.6434% (0.76 4.39 25.21) = 93.620% kept HG13 ILE 103 - QB LYS+ 106 3.89 +/- 0.16 54.399% * 0.5864% (1.00 0.02 0.02) = 5.294% kept QG2 THR 94 - QB LYS+ 106 4.14 +/- 0.48 39.666% * 0.1634% (0.28 0.02 0.02) = 1.076% kept HG2 LYS+ 121 - QB LYS+ 106 10.20 +/- 0.28 0.169% * 0.3092% (0.53 0.02 0.02) = 0.009% HB3 LYS+ 112 - QB LYS+ 106 13.48 +/- 0.47 0.032% * 0.1814% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 15.06 +/- 0.42 0.016% * 0.1163% (0.20 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.08 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 6.01, residual support = 108.3: HN LYS+ 81 - QG LYS+ 81 2.54 +/- 0.50 99.806% * 84.8219% (0.13 6.01 108.28) = 99.997% kept HE3 TRP 27 - HG2 LYS+ 33 9.86 +/- 1.62 0.054% * 2.0797% (0.98 0.02 0.02) = 0.001% QE PHE 95 - HG2 LYS+ 106 10.56 +/- 0.98 0.075% * 0.7285% (0.34 0.02 0.02) = 0.001% HN THR 23 - QG LYS+ 81 11.19 +/- 1.62 0.023% * 0.5345% (0.25 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.66 +/- 1.05 0.008% * 1.1163% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.59 +/- 1.15 0.006% * 1.2613% (0.59 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 14.81 +/- 2.39 0.006% * 0.9957% (0.47 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 15.16 +/- 1.65 0.008% * 0.5751% (0.27 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.72 +/- 0.94 0.003% * 1.2173% (0.57 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.03 +/- 1.18 0.002% * 1.2012% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.18 +/- 1.74 0.002% * 0.9610% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 15.20 +/- 1.48 0.004% * 0.4199% (0.20 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.45 +/- 1.25 0.001% * 0.6770% (0.32 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.08 +/- 1.17 0.000% * 2.0071% (0.95 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 18.66 +/- 0.80 0.001% * 0.2547% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 21.79 +/- 2.20 0.001% * 0.3578% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 23.42 +/- 2.27 0.000% * 0.5899% (0.28 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 25.34 +/- 0.79 0.000% * 0.2010% (0.09 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.285, support = 0.0198, residual support = 0.0198: HN GLU- 79 - QG LYS+ 81 5.21 +/- 0.48 94.072% * 10.3925% (0.27 0.02 0.02) = 91.732% kept HN VAL 70 - HG2 LYS+ 33 10.24 +/- 1.96 4.277% * 18.6620% (0.49 0.02 0.02) = 7.490% kept HN THR 94 - HG2 LYS+ 106 11.22 +/- 0.38 1.035% * 4.6016% (0.12 0.02 0.02) = 0.447% HN THR 94 - QG LYS+ 81 13.03 +/- 1.16 0.466% * 3.6327% (0.09 0.02 0.02) = 0.159% HN VAL 70 - HG2 LYS+ 106 18.48 +/- 0.46 0.052% * 11.3181% (0.30 0.02 0.02) = 0.056% HN GLU- 79 - HG2 LYS+ 33 21.05 +/- 1.44 0.023% * 21.7063% (0.57 0.02 0.02) = 0.047% HN GLU- 79 - HG2 LYS+ 106 20.08 +/- 0.79 0.031% * 13.1644% (0.34 0.02 0.02) = 0.039% HN THR 94 - HG2 LYS+ 33 19.85 +/- 0.85 0.034% * 7.5874% (0.20 0.02 0.02) = 0.024% HN VAL 70 - QG LYS+ 81 25.08 +/- 0.61 0.008% * 8.9350% (0.23 0.02 0.02) = 0.007% Distance limit 3.85 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 133.9: O HA LYS+ 106 - HG3 LYS+ 106 3.44 +/- 0.08 99.934% * 99.5647% (0.18 5.66 133.92) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 12.72 +/- 1.54 0.058% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.00 +/- 0.48 0.004% * 0.2236% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.23 +/- 0.55 0.005% * 0.1477% (0.07 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 45.6: T HB2 PHE 95 - HB VAL 107 2.01 +/- 0.37 100.000% *100.0000% (0.69 10.00 4.31 45.59) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.2, residual support = 55.0: O T QG2 VAL 107 - HB VAL 107 2.12 +/- 0.02 99.910% * 99.7352% (0.72 10.00 3.20 55.02) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.58 +/- 1.03 0.069% * 0.0199% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.24 +/- 0.53 0.008% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 9.69 +/- 0.29 0.011% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.59 +/- 0.60 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.89 +/- 0.86 0.000% * 0.0176% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.31, residual support = 55.0: O T QG1 VAL 107 - HB VAL 107 2.11 +/- 0.01 99.919% * 99.7552% (0.71 10.00 3.31 55.02) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.58 +/- 1.03 0.069% * 0.0227% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.26 +/- 1.11 0.010% * 0.0850% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 15.81 +/- 1.83 0.001% * 0.0939% (0.67 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 107 14.81 +/- 1.16 0.001% * 0.0178% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.89 +/- 0.86 0.000% * 0.0254% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.672, support = 0.0198, residual support = 2.35: QD1 LEU 63 - HB VAL 107 5.04 +/- 0.34 48.557% * 18.9779% (0.71 0.02 0.02) = 52.543% kept QD2 LEU 115 - HB VAL 107 5.19 +/- 0.29 41.407% * 17.8728% (0.67 0.02 5.53) = 42.197% kept QD2 LEU 63 - HB VAL 107 6.70 +/- 0.54 9.102% * 8.6803% (0.33 0.02 0.02) = 4.505% kept QD1 LEU 104 - HB VAL 107 10.55 +/- 0.18 0.558% * 13.2994% (0.50 0.02 0.02) = 0.423% QD1 LEU 73 - HB VAL 107 12.34 +/- 0.75 0.227% * 18.9779% (0.71 0.02 0.02) = 0.246% QD2 LEU 80 - HB VAL 107 15.81 +/- 2.07 0.064% * 17.3638% (0.65 0.02 0.02) = 0.063% QG1 VAL 83 - HB VAL 107 15.48 +/- 2.77 0.084% * 4.8278% (0.18 0.02 0.02) = 0.023% Distance limit 3.86 A violated in 8 structures by 0.57 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.85, residual support = 45.6: QD PHE 95 - HB VAL 107 2.26 +/- 0.51 99.995% * 99.8337% (0.63 3.85 45.59) = 100.000% kept HN ALA 47 - HB VAL 107 13.30 +/- 0.53 0.005% * 0.1663% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.326, support = 0.02, residual support = 2.48: QD PHE 97 - HB VAL 107 4.90 +/- 0.25 99.985% * 54.4328% (0.33 0.02 2.48) = 99.988% kept HZ3 TRP 87 - HB VAL 107 22.15 +/- 3.25 0.015% * 45.5672% (0.27 0.02 0.02) = 0.012% Distance limit 3.69 A violated in 20 structures by 1.21 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 3.33, residual support = 55.0: O HN VAL 107 - HB VAL 107 2.34 +/- 0.06 99.999% * 99.3983% (0.72 3.33 55.02) = 100.000% kept HN GLY 51 - HB VAL 107 15.93 +/- 0.48 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.24, residual support = 45.6: HN PHE 95 - HB VAL 107 3.88 +/- 0.25 100.000% *100.0000% (0.47 3.24 45.59) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.04 A, kept. Peak 3177 (1.15, 1.09, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: O QG2 VAL 107 - QG1 VAL 107 2.02 +/- 0.06 99.648% * 96.6775% (0.99 1.00 3.52 55.02) = 99.996% kept T HG13 ILE 119 - QG1 VAL 107 5.89 +/- 0.94 0.279% * 1.0978% (0.20 10.00 0.02 0.02) = 0.003% HG2 LYS+ 121 - QG1 VAL 107 7.24 +/- 0.36 0.051% * 0.5354% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.32 +/- 0.25 0.021% * 0.3589% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 16.03 +/- 0.75 0.000% * 0.9715% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.53 +/- 0.52 0.001% * 0.3589% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.0: O T HB VAL 107 - QG1 VAL 107 2.11 +/- 0.01 99.732% * 99.5757% (0.65 10.00 3.31 55.02) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.11 +/- 0.17 0.174% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 6.98 +/- 0.55 0.087% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 10.90 +/- 0.34 0.005% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 16.26 +/- 0.67 0.000% * 0.1286% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.33 +/- 0.85 0.000% * 0.1536% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.25 +/- 0.61 0.001% * 0.0384% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 62.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.0: O T HB VAL 107 - QG2 VAL 107 2.12 +/- 0.02 99.588% * 99.2330% (0.65 10.00 3.20 55.02) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 5.86 +/- 0.35 0.240% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.23 +/- 0.15 0.154% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.10 +/- 0.36 0.016% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 14.98 +/- 0.60 0.001% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 18.95 +/- 0.77 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.26 +/- 0.46 0.000% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.641, support = 1.72, residual support = 5.38: T QB GLU- 114 - QG2 VAL 107 3.07 +/- 0.35 83.878% * 93.6684% (0.65 10.00 1.74 5.43) = 99.027% kept HB2 LYS+ 111 - QG2 VAL 107 4.19 +/- 0.42 15.070% * 5.1047% (0.99 1.00 0.62 0.02) = 0.970% T HB ILE 119 - QG2 VAL 107 6.78 +/- 0.52 1.020% * 0.2919% (0.18 10.00 0.02 0.02) = 0.004% HB ILE 19 - QG2 VAL 107 14.71 +/- 0.41 0.008% * 0.0944% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 VAL 107 16.56 +/- 0.63 0.004% * 0.1667% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.13 +/- 0.76 0.003% * 0.1667% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.07 +/- 0.45 0.003% * 0.1335% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.90 +/- 0.71 0.004% * 0.0811% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 20.17 +/- 1.01 0.001% * 0.1577% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.80 +/- 0.63 0.003% * 0.0685% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.51 +/- 0.49 0.004% * 0.0292% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.09 +/- 0.20 0.002% * 0.0371% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 3 structures by 0.28 A, kept. Peak 3181 (0.59, 1.09, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 0.0199, residual support = 0.841: T QD1 LEU 63 - QG1 VAL 107 4.64 +/- 0.43 28.046% * 27.7914% (0.98 10.00 0.02 0.02) = 72.170% kept QD2 LEU 115 - QG1 VAL 107 4.02 +/- 0.23 61.465% * 2.6173% (0.92 1.00 0.02 5.53) = 14.896% kept T QD2 LEU 63 - QG1 VAL 107 5.60 +/- 0.56 9.521% * 12.7115% (0.45 10.00 0.02 0.02) = 11.206% kept T QD1 LEU 104 - QG1 VAL 107 8.31 +/- 0.15 0.785% * 19.4758% (0.69 10.00 0.02 0.02) = 1.416% kept T QD1 LEU 73 - QG1 VAL 107 11.64 +/- 0.68 0.107% * 27.7914% (0.98 10.00 0.02 0.02) = 0.275% T QG1 VAL 83 - QG1 VAL 107 14.23 +/- 2.42 0.045% * 7.0698% (0.25 10.00 0.02 0.02) = 0.030% QD2 LEU 80 - QG1 VAL 107 14.74 +/- 1.77 0.031% * 2.5428% (0.90 1.00 0.02 0.02) = 0.007% Distance limit 2.79 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 3182 (0.46, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.32, residual support = 5.53: QD1 LEU 115 - QG2 VAL 107 3.58 +/- 0.29 99.657% * 97.7652% (0.38 1.32 5.53) = 99.992% kept QG1 VAL 75 - QG2 VAL 107 9.61 +/- 0.93 0.343% * 2.2348% (0.57 0.02 0.02) = 0.008% Distance limit 3.53 A violated in 0 structures by 0.14 A, kept. Peak 3183 (0.70, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 9.95 +/- 1.13 84.734% * 58.0948% (0.90 0.02 0.02) = 88.499% kept QG2 ILE 19 - QG2 VAL 107 13.49 +/- 0.47 15.266% * 41.9052% (0.65 0.02 0.02) = 11.501% kept Distance limit 3.22 A violated in 20 structures by 6.44 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.62, residual support = 55.0: O T HA VAL 107 - QG2 VAL 107 2.53 +/- 0.07 97.401% * 99.4123% (0.45 10.00 3.62 55.02) = 99.998% kept HA LYS+ 111 - QG2 VAL 107 4.73 +/- 0.26 2.544% * 0.0756% (0.34 1.00 0.02 0.02) = 0.002% HA PRO 52 - QG2 VAL 107 9.21 +/- 0.39 0.043% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 11.80 +/- 0.21 0.010% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 15.80 +/- 0.43 0.002% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.291, support = 0.0199, residual support = 1.05: T HB ILE 119 - QG1 VAL 107 5.87 +/- 0.46 51.997% * 33.0939% (0.25 10.00 0.02 0.02) = 84.277% kept HB VAL 108 - QG1 VAL 107 6.18 +/- 0.18 38.057% * 5.9502% (0.45 1.00 0.02 9.35) = 11.090% kept HB2 PRO 93 - QG1 VAL 107 8.91 +/- 0.41 4.449% * 11.0857% (0.84 1.00 0.02 0.02) = 2.416% kept HG2 PRO 58 - QG1 VAL 107 9.11 +/- 0.64 4.056% * 8.5857% (0.65 1.00 0.02 0.02) = 1.705% kept HG3 PRO 52 - QG1 VAL 107 11.99 +/- 0.80 0.772% * 8.5857% (0.65 1.00 0.02 0.02) = 0.325% HB2 ARG+ 54 - QG1 VAL 107 13.21 +/- 0.24 0.400% * 6.9827% (0.53 1.00 0.02 0.02) = 0.137% HB2 GLN 30 - QG1 VAL 107 16.24 +/- 0.53 0.116% * 3.3094% (0.25 1.00 0.02 0.02) = 0.019% HB3 GLU- 100 - QG1 VAL 107 16.17 +/- 0.31 0.118% * 2.6265% (0.20 1.00 0.02 0.02) = 0.015% HB2 GLU- 14 - QG1 VAL 107 20.84 +/- 1.57 0.030% * 9.6374% (0.73 1.00 0.02 0.02) = 0.014% HG2 MET 11 - QG1 VAL 107 28.03 +/- 1.68 0.005% * 10.1428% (0.76 1.00 0.02 0.02) = 0.002% Distance limit 3.22 A violated in 20 structures by 2.02 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.898, support = 0.519, residual support = 5.53: HA LEU 115 - QG1 VAL 107 1.86 +/- 0.08 98.359% * 31.3654% (0.90 0.50 5.53) = 96.763% kept HA GLU- 114 - QG1 VAL 107 3.79 +/- 0.32 1.637% * 63.0287% (0.92 0.98 5.43) = 3.237% kept HA1 GLY 101 - QG1 VAL 107 14.30 +/- 0.77 0.001% * 1.3767% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.40 +/- 0.37 0.001% * 0.4738% (0.34 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 12.16 +/- 0.64 0.001% * 0.3464% (0.25 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.34 +/- 0.52 0.000% * 1.3615% (0.98 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 16.71 +/- 0.66 0.000% * 1.2049% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 19.91 +/- 0.48 0.000% * 0.8425% (0.61 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.0: O T HA VAL 107 - QG1 VAL 107 2.24 +/- 0.11 99.800% * 99.4123% (0.45 10.00 3.63 55.02) = 100.000% kept HA LYS+ 111 - QG1 VAL 107 6.44 +/- 0.46 0.192% * 0.0756% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 11.71 +/- 0.38 0.005% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 14.12 +/- 0.18 0.002% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.05 +/- 0.44 0.001% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 1.11: QD PHE 59 - QG1 VAL 107 4.04 +/- 0.56 99.875% * 17.5479% (0.49 0.02 1.11) = 99.799% kept HH2 TRP 49 - QG1 VAL 107 15.14 +/- 0.76 0.050% * 34.7918% (0.97 0.02 0.02) = 0.099% HE21 GLN 30 - QG1 VAL 107 15.65 +/- 0.79 0.038% * 30.1124% (0.84 0.02 0.02) = 0.065% HD1 TRP 27 - QG1 VAL 107 15.74 +/- 0.85 0.037% * 17.5479% (0.49 0.02 0.02) = 0.037% Distance limit 3.08 A violated in 12 structures by 0.96 A, eliminated. Peak unassigned. Peak 3189 (7.02, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 45.6: QD PHE 95 - QG2 VAL 107 2.25 +/- 0.50 99.913% * 99.4880% (0.95 3.86 45.59) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.59 +/- 0.51 0.021% * 0.4165% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 8.85 +/- 0.67 0.066% * 0.0955% (0.18 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.87, residual support = 5.53: HN LEU 115 - QG2 VAL 107 2.60 +/- 0.21 98.494% * 98.6162% (0.90 1.87 5.53) = 99.994% kept HN ASP- 113 - QG2 VAL 107 5.41 +/- 0.21 1.331% * 0.3275% (0.28 0.02 0.02) = 0.004% HN PHE 97 - QG2 VAL 107 7.61 +/- 0.15 0.175% * 1.0563% (0.90 0.02 2.48) = 0.002% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 3.37 +/- 0.08 99.613% * 99.1884% (0.57 2.97 9.35) = 99.997% kept HN VAL 43 - QG2 VAL 107 8.55 +/- 0.23 0.387% * 0.8116% (0.69 0.02 0.02) = 0.003% Distance limit 3.32 A violated in 0 structures by 0.06 A, kept. Peak 3192 (9.57, 1.09, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: HN VAL 107 - QG1 VAL 107 2.90 +/- 0.15 99.994% * 99.4306% (0.99 3.52 55.02) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.75 +/- 0.38 0.006% * 0.5694% (1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 8.24 +/- 0.37 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 4.85 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.36, residual support = 6.27: O HN ALA 110 - HA2 GLY 109 3.44 +/- 0.24 99.860% * 99.1801% (0.99 2.36 6.27) = 99.999% kept HN PHE 45 - HA2 GLY 109 10.33 +/- 0.69 0.140% * 0.8199% (0.97 0.02 0.02) = 0.001% Distance limit 3.39 A violated in 0 structures by 0.14 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.32: O HN GLY 109 - HA2 GLY 109 2.82 +/- 0.25 99.979% * 96.3960% (0.53 2.20 9.32) = 100.000% kept HN GLN 90 - HA2 GLY 109 11.88 +/- 0.98 0.018% * 1.5721% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HA2 GLY 109 18.48 +/- 0.38 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 19.02 +/- 1.94 0.001% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: O HN VAL 108 - HB VAL 108 2.81 +/- 0.47 99.900% * 99.3590% (0.57 3.76 60.33) = 99.999% kept HN VAL 43 - HB VAL 108 10.04 +/- 0.68 0.100% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.10 A violated in 0 structures by 0.10 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.73: HN GLY 109 - QG1 VAL 108 2.40 +/- 0.26 99.958% * 89.7984% (0.14 3.09 7.73) = 99.998% kept HN GLN 90 - QG1 VAL 108 9.69 +/- 0.51 0.032% * 3.7235% (0.87 0.02 0.02) = 0.001% HN ILE 103 - QG1 VAL 108 12.80 +/- 0.21 0.005% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 13.82 +/- 1.98 0.005% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 20.18 +/- 0.65 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.3: HN VAL 108 - QG1 VAL 108 3.60 +/- 0.04 99.721% * 99.4251% (0.57 4.20 60.33) = 99.998% kept HN VAL 43 - QG1 VAL 108 9.65 +/- 0.31 0.279% * 0.5749% (0.69 0.02 0.02) = 0.002% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: HN VAL 108 - QG2 VAL 108 2.56 +/- 0.60 99.609% * 99.3590% (0.57 3.76 60.33) = 99.997% kept HN VAL 43 - QG2 VAL 108 7.87 +/- 0.89 0.391% * 0.6410% (0.69 0.02 0.02) = 0.003% Distance limit 3.18 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 = 0.79, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.42 +/- 0.46 80.968% * 32.6470% (0.80 0.02 0.02) = 82.421% kept HN SER 82 - QG2 VAL 108 14.77 +/- 2.60 16.319% * 28.0060% (0.69 0.02 0.02) = 14.250% kept HN GLY 16 - QG2 VAL 108 18.56 +/- 1.00 2.714% * 39.3470% (0.97 0.02 0.02) = 3.329% kept Distance limit 4.18 A violated in 20 structures by 5.85 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 13.89 +/- 0.39 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.75 A violated in 20 structures by 10.13 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 = 0.56: HA LYS+ 106 - QG2 VAL 108 4.47 +/- 0.14 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.91 A violated in 9 structures by 0.56 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.41, residual support = 315.7: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.02 99.726% * 94.8702% (0.69 1.00 6.41 315.70) = 99.999% kept HB3 PRO 93 - HB3 LYS+ 111 7.64 +/- 0.72 0.085% * 0.3450% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 10.40 +/- 0.54 0.012% * 1.0744% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.67 +/- 0.19 0.167% * 0.0755% (0.18 1.00 0.02 26.23) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 13.23 +/- 1.22 0.003% * 0.4299% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.60 +/- 0.76 0.002% * 0.4158% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 15.59 +/- 0.88 0.001% * 0.4224% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 16.24 +/- 1.09 0.001% * 0.3599% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.67 +/- 1.40 0.001% * 0.3978% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 19.44 +/- 2.38 0.000% * 0.3864% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 20.90 +/- 1.52 0.000% * 0.5831% (0.14 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.19 +/- 0.67 0.000% * 0.1771% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 23.62 +/- 0.84 0.000% * 0.3293% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.21 +/- 1.20 0.000% * 0.1330% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 0.996, residual support = 8.4: QG2 VAL 107 - HB3 LYS+ 111 3.12 +/- 0.43 98.776% * 1.3907% (0.76 1.00 0.02 0.02) = 67.843% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.29 +/- 0.20 0.749% * 86.3535% (0.31 1.00 3.07 26.23) = 31.960% kept QG2 THR 94 - HB3 LYS+ 111 8.03 +/- 0.56 0.443% * 0.5060% (0.28 1.00 0.02 0.02) = 0.111% T HG2 LYS+ 121 - HB3 LYS+ 111 13.84 +/- 0.45 0.016% * 9.5740% (0.53 10.00 0.02 0.02) = 0.074% HG13 ILE 103 - HB3 LYS+ 111 13.94 +/- 0.58 0.014% * 1.8157% (1.00 1.00 0.02 0.02) = 0.013% QB ALA 20 - HB3 LYS+ 111 19.21 +/- 0.72 0.002% * 0.3601% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 1 structures by 0.23 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.82, residual support = 315.7: O HA LYS+ 111 - HB3 LYS+ 111 3.00 +/- 0.01 97.598% * 99.8055% (0.97 6.82 315.70) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.66 +/- 0.35 2.356% * 0.0468% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.86 +/- 0.64 0.046% * 0.1477% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 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 = 5.36, residual support = 315.7: O HN LYS+ 111 - HB3 LYS+ 111 2.23 +/- 0.06 99.983% * 98.8256% (0.73 5.36 315.70) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.68 +/- 0.40 0.015% * 0.1731% (0.34 0.02 2.28) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.28 +/- 0.51 0.001% * 0.1265% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 20.06 +/- 1.69 0.000% * 0.3685% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 29.88 +/- 1.80 0.000% * 0.5063% (1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 315.7: O HN LYS+ 111 - HB2 LYS+ 111 3.46 +/- 0.13 99.385% * 98.7852% (1.00 7.06 315.70) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.30 +/- 0.39 0.149% * 0.2343% (0.84 0.02 2.28) = 0.000% HE21 GLN 32 - HG3 GLN 30 10.08 +/- 1.17 0.249% * 0.0409% (0.15 0.02 1.37) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.89 +/- 0.57 0.017% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 10.08 +/- 0.66 0.186% * 0.0087% (0.03 0.02 8.23) = 0.000% HN ALA 84 - HB2 LYS+ 111 21.52 +/- 1.72 0.002% * 0.2798% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.43 +/- 0.97 0.007% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ALA 84 - HG3 GLN 30 21.84 +/- 2.04 0.002% * 0.0562% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 22.06 +/- 1.09 0.002% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.79 +/- 0.75 0.001% * 0.0562% (0.20 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 23.70 +/- 1.17 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 31.38 +/- 1.78 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.52, residual support = 315.7: HN LYS+ 111 - HG2 LYS+ 111 3.66 +/- 0.24 99.701% * 94.2815% (0.18 6.52 315.70) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 10.99 +/- 0.56 0.148% * 0.8033% (0.49 0.02 2.28) = 0.001% QE PHE 60 - HG2 LYS+ 111 11.64 +/- 1.30 0.121% * 0.5094% (0.31 0.02 0.02) = 0.001% HZ2 TRP 87 - HG2 LYS+ 111 18.52 +/- 3.85 0.010% * 1.4801% (0.90 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 111 16.41 +/- 0.48 0.014% * 1.0010% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 22.81 +/- 1.21 0.002% * 1.6357% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 19.72 +/- 1.68 0.005% * 0.2890% (0.18 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.55, residual support = 315.7: HN LYS+ 111 - HG3 LYS+ 111 3.15 +/- 0.31 99.717% * 98.0231% (0.65 6.55 315.70) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.76 +/- 0.61 0.137% * 0.4462% (0.97 0.02 2.28) = 0.001% HN LEU 63 - HG3 LYS+ 111 16.08 +/- 0.46 0.007% * 0.4613% (1.00 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 11.16 +/- 0.55 0.059% * 0.0477% (0.10 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 12.18 +/- 0.50 0.034% * 0.0493% (0.11 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 19.58 +/- 1.51 0.002% * 0.2991% (0.65 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 19.01 +/- 3.45 0.003% * 0.1735% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 14.03 +/- 0.75 0.016% * 0.0280% (0.06 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 15.06 +/- 0.60 0.010% * 0.0320% (0.07 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 15.29 +/- 0.52 0.010% * 0.0320% (0.07 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 23.34 +/- 1.13 0.001% * 0.2618% (0.57 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 20.32 +/- 0.67 0.002% * 0.0185% (0.04 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.85 +/- 1.46 0.001% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 31.69 +/- 1.84 0.000% * 0.1153% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.7, residual support = 27.8: HN VAL 75 - HG2 LYS+ 74 3.29 +/- 0.35 99.588% * 92.7829% (0.09 5.70 27.77) = 99.998% kept HN ASP- 78 - HG2 LYS+ 74 8.55 +/- 0.40 0.400% * 0.4028% (0.11 0.02 0.02) = 0.002% HN VAL 75 - HG3 LYS+ 111 16.96 +/- 0.52 0.006% * 3.0451% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 17.79 +/- 0.87 0.005% * 3.7692% (0.99 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.24: T HB2 LEU 115 - HA LYS+ 112 2.56 +/- 0.52 95.870% * 98.3725% (0.76 10.00 0.75 2.24) = 99.993% kept QB GLU- 114 - HA LYS+ 112 5.83 +/- 0.40 1.728% * 0.2493% (0.73 1.00 0.02 0.02) = 0.005% HB2 LYS+ 111 - HA LYS+ 112 5.29 +/- 0.22 2.119% * 0.0601% (0.18 1.00 0.02 26.23) = 0.001% HG3 PRO 58 - HA LYS+ 112 7.82 +/- 0.82 0.276% * 0.2749% (0.80 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HA LYS+ 112 16.61 +/- 0.68 0.002% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 20.85 +/- 0.60 0.001% * 0.2749% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 21.35 +/- 0.96 0.001% * 0.2978% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 17.41 +/- 0.99 0.002% * 0.0601% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 21.42 +/- 0.88 0.001% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.60 +/- 0.78 0.000% * 0.0764% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 28.53 +/- 1.18 0.000% * 0.1288% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.82, residual support = 6.72: T QD1 ILE 56 - HA LYS+ 112 3.08 +/- 0.31 99.938% * 99.7142% (0.84 10.00 1.82 6.72) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.37 +/- 0.54 0.018% * 0.1211% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.02 +/- 0.77 0.038% * 0.0365% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.63 +/- 1.07 0.005% * 0.0743% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 22.93 +/- 0.81 0.001% * 0.0539% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 1 structures by 0.07 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 1.69, residual support = 2.99: QD PHE 55 - HA LYS+ 112 3.84 +/- 0.29 91.019% * 96.9042% (0.95 1.69 2.99) = 99.930% kept QE PHE 95 - HA LYS+ 112 6.03 +/- 0.80 8.957% * 0.6878% (0.57 0.02 0.02) = 0.070% HE3 TRP 27 - HA LYS+ 112 20.29 +/- 0.91 0.005% * 1.1908% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 112 16.55 +/- 0.81 0.016% * 0.2404% (0.20 0.02 0.02) = 0.000% HN THR 23 - HA LYS+ 112 23.94 +/- 0.65 0.002% * 0.6391% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 112 24.24 +/- 1.16 0.002% * 0.3378% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 2 structures by 0.29 A, kept. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.79, residual support = 233.5: O HN LYS+ 112 - HA LYS+ 112 2.73 +/- 0.03 99.991% * 99.0401% (0.92 5.79 233.54) = 100.000% kept HN THR 46 - HA LYS+ 112 15.18 +/- 0.45 0.003% * 0.1661% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.62 +/- 0.34 0.004% * 0.1030% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 18.83 +/- 0.55 0.001% * 0.3213% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 36.89 +/- 2.20 0.000% * 0.3696% (1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.28, residual support = 233.5: HN LYS+ 112 - HG2 LYS+ 112 3.61 +/- 0.50 99.988% * 98.9855% (0.41 6.28 233.54) = 100.000% kept HN ASP- 78 - HG2 LYS+ 112 19.79 +/- 1.36 0.004% * 0.5864% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG2 LYS+ 112 17.71 +/- 1.15 0.008% * 0.2368% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 37.89 +/- 2.30 0.000% * 0.1913% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.12 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 7.20 +/- 1.15 63.333% * 17.7173% (0.53 0.02 0.02) = 53.500% kept QE PHE 59 - HG2 LYS+ 112 8.36 +/- 1.44 27.388% * 30.2011% (0.90 0.02 0.02) = 39.436% kept QD PHE 60 - HG2 LYS+ 112 10.03 +/- 1.17 8.699% * 15.0977% (0.45 0.02 0.02) = 6.262% kept HN LYS+ 66 - HG2 LYS+ 112 16.06 +/- 1.05 0.532% * 31.0863% (0.92 0.02 0.02) = 0.789% HN LYS+ 81 - HG2 LYS+ 112 25.07 +/- 2.13 0.048% * 5.8976% (0.18 0.02 0.02) = 0.013% Distance limit 3.98 A violated in 19 structures by 2.57 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.63, residual support = 233.5: O T QE LYS+ 112 - HG2 LYS+ 112 2.41 +/- 0.25 99.985% * 93.9398% (0.20 10.00 4.63 233.54) = 99.999% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.99 +/- 1.02 0.013% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG2 LYS+ 112 18.06 +/- 0.80 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 15.72 +/- 1.35 0.001% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 25.77 +/- 1.84 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 31.62 +/- 1.37 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 33.57 +/- 1.41 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 4.34, residual support = 233.5: O T QE LYS+ 112 - HG3 LYS+ 112 2.75 +/- 0.41 99.970% * 93.9398% (0.20 10.00 4.34 233.54) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 11.37 +/- 0.99 0.025% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG3 LYS+ 112 18.37 +/- 0.90 0.002% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 15.95 +/- 1.21 0.003% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 25.81 +/- 1.68 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 31.97 +/- 1.43 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.98 +/- 1.40 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.303, support = 0.0199, residual support = 0.0199: QE PHE 95 - HG3 LYS+ 112 7.92 +/- 1.19 98.127% * 6.9459% (0.28 0.02 0.02) = 94.820% kept HD1 TRP 49 - HG3 LYS+ 112 18.47 +/- 1.95 0.758% * 24.1093% (0.97 0.02 0.02) = 2.542% kept HN LEU 67 - HG3 LYS+ 112 18.10 +/- 1.07 0.883% * 17.1603% (0.69 0.02 0.02) = 2.108% kept HD2 HIS 22 - HG3 LYS+ 112 26.14 +/- 1.81 0.092% * 24.9820% (1.00 0.02 0.02) = 0.320% HN THR 23 - HG3 LYS+ 112 25.46 +/- 1.50 0.103% * 7.7106% (0.31 0.02 0.02) = 0.110% HD21 ASN 35 - HG3 LYS+ 112 30.91 +/- 1.33 0.038% * 19.0919% (0.76 0.02 0.02) = 0.101% Distance limit 4.11 A violated in 20 structures by 3.79 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.97, residual support = 233.5: HN LYS+ 112 - HG3 LYS+ 112 3.57 +/- 0.37 99.989% * 98.9334% (0.41 5.97 233.54) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 19.96 +/- 1.47 0.004% * 0.6165% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 112 18.00 +/- 1.23 0.007% * 0.2490% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 38.24 +/- 2.44 0.000% * 0.2012% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.17 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.89, residual support = 233.5: O QE LYS+ 112 - HD2 LYS+ 112 2.38 +/- 0.15 99.981% * 79.3422% (0.20 1.00 3.89 233.54) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 10.54 +/- 1.11 0.017% * 2.0417% (0.99 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HD2 LYS+ 112 18.60 +/- 1.30 0.000% * 14.1495% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 16.81 +/- 1.35 0.001% * 0.4076% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.06 +/- 2.29 0.000% * 1.7206% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 32.21 +/- 1.29 0.000% * 1.4149% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 33.72 +/- 1.85 0.000% * 0.9235% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.53, residual support = 233.5: O HG2 LYS+ 112 - HD3 LYS+ 112 2.55 +/- 0.18 99.987% * 99.2245% (0.85 5.53 233.54) = 100.000% kept QB ALA 47 - HD3 LYS+ 112 13.61 +/- 1.52 0.007% * 0.3787% (0.89 0.02 0.02) = 0.000% QG1 VAL 42 - HD3 LYS+ 112 13.17 +/- 0.94 0.006% * 0.3968% (0.94 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 233.5: O QE LYS+ 112 - HD3 LYS+ 112 2.39 +/- 0.15 99.979% * 88.3817% (0.19 2.96 233.54) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 10.50 +/- 1.22 0.019% * 2.9938% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 18.65 +/- 1.00 0.001% * 2.0748% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 16.98 +/- 1.50 0.001% * 0.5978% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 27.28 +/- 2.38 0.000% * 2.5230% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 32.31 +/- 1.21 0.000% * 2.0748% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 33.73 +/- 1.76 0.000% * 1.3542% (0.42 0.02 0.02) = 0.000% Distance limit 3.82 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 = 4.63, residual support = 233.5: O T HG2 LYS+ 112 - QE LYS+ 112 2.41 +/- 0.25 99.890% * 99.5374% (0.75 10.00 4.63 233.54) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 10.99 +/- 1.02 0.013% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 10.87 +/- 1.22 0.020% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.68 +/- 0.51 0.016% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.76 +/- 0.51 0.058% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 14.94 +/- 0.71 0.002% * 0.0215% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 1.34, residual support = 6.71: QD1 ILE 56 - QE LYS+ 112 3.46 +/- 0.58 97.524% * 87.9259% (0.44 1.34 6.72) = 99.990% kept QD1 ILE 56 - HB3 ASP- 62 7.41 +/- 0.39 1.394% * 0.2687% (0.09 0.02 0.02) = 0.004% QG2 VAL 18 - HB3 ASP- 62 8.36 +/- 0.90 0.692% * 0.2100% (0.07 0.02 0.02) = 0.002% QG2 VAL 18 - QE LYS+ 112 11.56 +/- 0.86 0.095% * 1.0263% (0.34 0.02 0.02) = 0.001% QG2 THR 46 - QE LYS+ 112 11.84 +/- 0.88 0.082% * 0.7705% (0.26 0.02 0.02) = 0.001% QG1 VAL 43 - QE LYS+ 112 13.93 +/- 0.66 0.031% * 1.6149% (0.54 0.02 0.02) = 0.001% QD2 LEU 73 - QE LYS+ 112 15.07 +/- 1.06 0.020% * 1.9990% (0.67 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 16.91 +/- 0.51 0.010% * 2.0852% (0.70 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 13.22 +/- 0.58 0.042% * 0.4090% (0.14 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.67 +/- 0.46 0.036% * 0.3304% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 13.04 +/- 0.73 0.049% * 0.1576% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.46 +/- 0.61 0.018% * 0.4266% (0.14 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 21.48 +/- 0.83 0.002% * 2.3045% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.64 +/- 1.20 0.003% * 0.4715% (0.16 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.13 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.802, support = 4.32, residual support = 232.5: O T HG3 LYS+ 112 - QE LYS+ 112 2.75 +/- 0.41 90.134% * 95.4310% (0.81 10.00 4.34 233.54) = 99.535% kept HG LEU 63 - HB3 ASP- 62 5.05 +/- 1.35 9.679% * 4.1459% (0.15 1.00 4.57 42.50) = 0.464% HG LEU 63 - QE LYS+ 112 9.27 +/- 1.43 0.114% * 0.0887% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 11.37 +/- 0.99 0.021% * 0.1953% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.47 +/- 0.48 0.036% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - QE LYS+ 112 18.63 +/- 0.93 0.001% * 0.0756% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 15.87 +/- 0.79 0.004% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 14.11 +/- 0.62 0.006% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 15.19 +/- 0.87 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 19.91 +/- 0.82 0.001% * 0.0155% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.03 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.49, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 5.86 +/- 0.35 26.597% * 59.7816% (0.51 10.00 0.02 0.02) = 90.303% kept HG13 ILE 119 - QE LYS+ 112 7.10 +/- 1.41 14.402% * 6.3761% (0.54 1.00 0.02 0.02) = 5.215% kept HG13 ILE 119 - HB3 ASP- 62 5.19 +/- 1.10 56.974% * 1.3045% (0.11 1.00 0.02 0.02) = 4.221% kept QG2 VAL 107 - HB3 ASP- 62 9.40 +/- 0.59 1.344% * 1.2231% (0.10 1.00 0.02 0.02) = 0.093% HG2 LYS+ 121 - QE LYS+ 112 13.65 +/- 1.30 0.179% * 8.2327% (0.70 1.00 0.02 0.02) = 0.084% QB ALA 20 - QE LYS+ 112 15.84 +/- 0.89 0.072% * 9.8344% (0.83 1.00 0.02 0.02) = 0.040% HG2 LYS+ 121 - HB3 ASP- 62 13.34 +/- 1.58 0.225% * 1.6844% (0.14 1.00 0.02 0.02) = 0.022% QB ALA 20 - HB3 ASP- 62 14.42 +/- 0.88 0.126% * 2.0121% (0.17 1.00 0.02 0.02) = 0.014% HG13 ILE 103 - QE LYS+ 112 17.02 +/- 0.42 0.042% * 1.9506% (0.17 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - QE LYS+ 112 23.20 +/- 0.67 0.007% * 5.9782% (0.51 1.00 0.02 0.02) = 0.002% HG13 ILE 103 - HB3 ASP- 62 18.20 +/- 0.83 0.026% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 ASP- 62 22.34 +/- 0.73 0.008% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 3.05 A violated in 18 structures by 1.47 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 0.843, residual support = 2.99: QD PHE 55 - QE LYS+ 112 2.72 +/- 0.73 96.733% * 88.2406% (0.72 0.84 2.99) = 99.945% kept QE PHE 95 - QE LYS+ 112 6.02 +/- 0.68 1.675% * 2.3645% (0.82 0.02 0.02) = 0.046% QE PHE 95 - HB3 ASP- 62 7.72 +/- 1.13 0.956% * 0.4838% (0.17 0.02 0.02) = 0.005% HN LEU 67 - HB3 ASP- 62 7.54 +/- 0.80 0.529% * 0.3193% (0.11 0.02 0.02) = 0.002% QD PHE 55 - HB3 ASP- 62 10.08 +/- 0.86 0.081% * 0.4281% (0.15 0.02 0.02) = 0.000% HN LEU 67 - QE LYS+ 112 14.08 +/- 1.26 0.013% * 1.5605% (0.54 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 16.25 +/- 1.86 0.005% * 0.7446% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 18.81 +/- 0.75 0.002% * 1.9316% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 21.60 +/- 0.87 0.001% * 2.3280% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.26 +/- 0.82 0.002% * 0.3952% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 21.91 +/- 0.44 0.001% * 0.4763% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 21.95 +/- 1.49 0.001% * 0.4774% (0.17 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 21.71 +/- 1.24 0.001% * 0.1523% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 21.37 +/- 1.27 0.001% * 0.0977% (0.03 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.19, residual support = 19.9: HN GLU- 114 - QB ASP- 113 2.42 +/- 0.19 98.613% * 97.9464% (0.84 3.19 19.87) = 99.990% kept HN GLN 116 - QB ASP- 113 5.15 +/- 0.13 1.214% * 0.7201% (0.98 0.02 1.50) = 0.009% HN THR 118 - QB ASP- 113 7.15 +/- 0.36 0.166% * 0.5882% (0.80 0.02 0.02) = 0.001% HN PHE 60 - QB ASP- 113 12.29 +/- 0.29 0.006% * 0.4159% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 20.63 +/- 0.45 0.000% * 0.3294% (0.45 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.29, residual support = 13.9: O HN ASP- 113 - QB ASP- 113 2.16 +/- 0.05 99.999% * 99.8915% (0.98 3.29 13.87) = 100.000% kept HN MET 92 - QB ASP- 113 15.43 +/- 0.54 0.001% * 0.1085% (0.18 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.412, support = 0.02, residual support = 0.02: T QG1 ILE 56 - HA ASP- 113 9.02 +/- 0.41 97.721% * 39.4133% (0.41 10.00 0.02 0.02) = 98.835% kept T HB3 LYS+ 99 - HA ASP- 113 20.31 +/- 0.71 0.806% * 50.4393% (0.53 10.00 0.02 0.02) = 1.043% kept HB ILE 89 - HA ASP- 113 23.10 +/- 1.22 0.375% * 8.8499% (0.92 1.00 0.02 0.02) = 0.085% HB VAL 43 - HA ASP- 113 19.17 +/- 0.31 1.097% * 1.2975% (0.14 1.00 0.02 0.02) = 0.037% Distance limit 3.57 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.759, support = 4.3, residual support = 47.4: O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.02 53.420% * 25.6486% (0.84 3.65 38.50) = 71.917% kept O HN GLN 116 - HA LEU 115 3.61 +/- 0.03 12.545% * 28.7010% (0.45 7.57 103.00) = 18.899% kept HN GLN 116 - HA GLU- 114 4.42 +/- 0.24 3.967% * 25.3747% (0.98 3.08 0.37) = 5.284% kept HN THR 118 - HA GLU- 114 4.04 +/- 0.51 8.259% * 4.6438% (0.80 0.69 0.31) = 2.013% kept HN GLU- 114 - HA LEU 115 5.02 +/- 0.10 1.772% * 14.9017% (0.38 4.61 15.87) = 1.386% kept HN THR 118 - HA LEU 115 3.41 +/- 0.30 19.843% * 0.4811% (0.37 0.16 0.02) = 0.501% HN PHE 60 - HA LEU 115 7.49 +/- 0.57 0.183% * 0.0438% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.13 +/- 0.39 0.009% * 0.0952% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 15.55 +/- 0.44 0.002% * 0.0347% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.30 +/- 0.53 0.001% * 0.0754% (0.45 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 7.09, residual support = 181.2: O HN LEU 115 - HA LEU 115 2.78 +/- 0.03 79.804% * 41.9717% (0.41 7.76 231.47) = 76.666% kept O HN LEU 115 - HA GLU- 114 3.58 +/- 0.04 17.703% * 57.5788% (0.90 4.90 15.87) = 23.330% kept HN ASP- 113 - HA GLU- 114 5.18 +/- 0.18 1.955% * 0.0728% (0.28 0.02 19.87) = 0.003% HN ASP- 113 - HA LEU 115 6.57 +/- 0.20 0.471% * 0.0335% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.47 +/- 0.27 0.052% * 0.1081% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.79 +/- 0.45 0.014% * 0.2350% (0.90 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.803, support = 3.64, residual support = 37.4: O HN GLU- 114 - QB GLU- 114 2.51 +/- 0.28 94.560% * 39.3549% (0.81 3.66 38.50) = 97.126% kept HN GLN 116 - QB GLU- 114 5.08 +/- 0.30 1.520% * 52.6550% (0.95 4.17 0.37) = 2.088% kept HN THR 118 - QB GLU- 114 4.62 +/- 0.53 3.895% * 7.7290% (0.77 0.75 0.31) = 0.786% HN PHE 60 - QB GLU- 114 10.45 +/- 0.58 0.024% * 0.1457% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 16.69 +/- 0.71 0.001% * 0.1154% (0.43 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.854, support = 4.76, residual support = 16.0: HN LEU 115 - QB GLU- 114 3.18 +/- 0.39 90.993% * 82.5430% (0.87 4.79 15.87) = 98.028% kept HN ASP- 113 - QB GLU- 114 4.85 +/- 0.47 8.828% * 17.1124% (0.27 3.20 19.87) = 1.972% kept HN PHE 97 - QB GLU- 114 9.32 +/- 0.70 0.180% * 0.3446% (0.87 0.02 0.02) = 0.001% Distance limit 3.24 A violated in 0 structures by 0.09 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.836, support = 4.44, residual support = 37.8: HN GLU- 114 - QG GLU- 114 2.18 +/- 0.46 96.528% * 51.6335% (0.83 4.46 38.50) = 98.104% kept HN GLN 116 - QG GLU- 114 4.93 +/- 0.60 2.006% * 47.8634% (0.98 3.52 0.37) = 1.890% kept HN THR 118 - QG GLU- 114 5.33 +/- 0.61 1.441% * 0.2220% (0.80 0.02 0.31) = 0.006% HN PHE 60 - QG GLU- 114 10.13 +/- 1.29 0.025% * 0.1569% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.13 +/- 1.01 0.001% * 0.1243% (0.45 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.46, residual support = 15.9: HN LEU 115 - QG GLU- 114 2.78 +/- 0.89 99.879% * 98.4554% (0.45 5.46 15.87) = 100.000% kept HN PHE 97 - QG GLU- 114 9.92 +/- 0.68 0.119% * 0.3606% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.31 +/- 1.00 0.001% * 0.4232% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 31.42 +/- 2.04 0.000% * 0.7609% (0.94 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.05 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 0.496, residual support = 5.43: QG1 VAL 107 - QG GLU- 114 2.89 +/- 0.69 99.157% * 90.9964% (0.98 0.50 5.43) = 99.976% kept HD3 LYS+ 112 - QG GLU- 114 7.68 +/- 0.91 0.639% * 3.1263% (0.83 0.02 0.02) = 0.022% HG13 ILE 119 - QG GLU- 114 9.01 +/- 1.12 0.194% * 0.8333% (0.22 0.02 0.02) = 0.002% QG1 VAL 24 - QG GLU- 114 17.19 +/- 1.68 0.004% * 3.4551% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 16.39 +/- 1.27 0.005% * 0.6555% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.34 +/- 1.10 0.001% * 0.9333% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 2 structures by 0.20 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 1.74, residual support = 5.43: T QG2 VAL 107 - QB GLU- 114 3.07 +/- 0.35 99.549% * 99.3804% (0.59 10.00 1.74 5.43) = 99.999% kept HG13 ILE 119 - QB GLU- 114 8.86 +/- 1.17 0.248% * 0.1220% (0.62 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QB GLU- 114 9.46 +/- 0.74 0.145% * 0.1576% (0.81 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QB GLU- 114 10.97 +/- 0.65 0.054% * 0.0373% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.86 +/- 0.67 0.003% * 0.1882% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 19.93 +/- 1.09 0.002% * 0.1144% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.22 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.32, residual support = 231.5: O T HA LEU 115 - HB3 LEU 115 2.21 +/- 0.02 99.727% * 97.8960% (0.92 10.00 6.32 231.47) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.45 +/- 0.09 0.163% * 0.4755% (0.45 10.00 0.02 15.87) = 0.001% T HA ARG+ 54 - HB3 LEU 115 11.12 +/- 0.55 0.006% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 7.55 +/- 0.45 0.068% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 9.30 +/- 1.20 0.025% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 14.92 +/- 0.63 0.001% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 15.54 +/- 0.99 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 14.10 +/- 1.62 0.003% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.94 +/- 0.63 0.000% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.33 +/- 0.59 0.001% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 21.44 +/- 0.66 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 20.16 +/- 1.12 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.03 +/- 0.74 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 22.52 +/- 1.03 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 12.82 +/- 0.83 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.34 +/- 0.69 0.000% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 21.87 +/- 1.18 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 24.32 +/- 0.50 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.10 +/- 0.88 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 27.32 +/- 1.56 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.12, residual support = 231.5: O T QD1 LEU 115 - HB3 LEU 115 2.54 +/- 0.35 99.979% * 99.7570% (0.87 10.00 6.12 231.47) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 12.59 +/- 1.15 0.013% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 14.78 +/- 1.12 0.003% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.45 +/- 0.98 0.005% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.32, residual support = 231.5: O T QD2 LEU 115 - HB3 LEU 115 2.45 +/- 0.26 94.672% * 98.9032% (0.45 10.00 7.32 231.47) = 99.994% kept QD1 LEU 63 - HB3 LEU 115 5.22 +/- 0.77 2.771% * 0.1766% (0.80 1.00 0.02 0.02) = 0.005% QD2 LEU 63 - HB3 LEU 115 6.69 +/- 0.92 0.379% * 0.2036% (0.92 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 LEU 40 5.37 +/- 0.83 1.241% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 40 7.39 +/- 1.07 0.261% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.46 +/- 0.28 0.360% * 0.0097% (0.04 1.00 0.02 19.49) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.18 +/- 0.82 0.091% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.29 +/- 0.56 0.171% * 0.0058% (0.03 1.00 0.02 9.89) = 0.000% QD1 LEU 73 - HB3 LEU 40 10.12 +/- 0.82 0.026% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.40 +/- 0.80 0.004% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.44 +/- 0.68 0.003% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.46 +/- 0.58 0.008% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 13.81 +/- 0.74 0.004% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.11 +/- 1.25 0.007% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.61 +/- 1.59 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 18.00 +/- 2.35 0.001% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 18.82 +/- 2.67 0.001% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 20.07 +/- 3.15 0.001% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 7.77, residual support = 96.1: HN GLN 116 - HB3 LEU 115 4.12 +/- 0.13 36.885% * 68.5913% (0.98 8.18 103.00) = 92.549% kept HN GLU- 114 - HB3 LEU 115 5.71 +/- 0.20 5.386% * 24.6913% (0.84 3.46 15.87) = 4.864% kept HN THR 118 - HB3 LEU 115 5.42 +/- 0.35 6.263% * 5.7509% (0.80 0.84 0.02) = 1.317% kept HN LEU 71 - HB3 LEU 40 4.07 +/- 1.13 47.008% * 0.7292% (0.05 1.62 0.02) = 1.254% kept HN PHE 60 - HB3 LEU 115 6.00 +/- 0.53 4.402% * 0.0968% (0.57 0.02 0.02) = 0.016% HN LEU 71 - HB3 LEU 115 15.81 +/- 0.64 0.011% * 0.0767% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.56 +/- 0.63 0.018% * 0.0161% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.22 +/- 0.74 0.019% * 0.0114% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.64 +/- 0.59 0.006% * 0.0197% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.45 +/- 0.54 0.003% * 0.0168% (0.10 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.47, residual support = 231.5: O HN LEU 115 - HB3 LEU 115 3.31 +/- 0.08 97.899% * 99.5784% (0.90 7.47 231.47) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.50 +/- 0.38 1.784% * 0.0827% (0.28 0.02 0.02) = 0.002% HN PHE 97 - HB3 LEU 115 10.41 +/- 0.57 0.113% * 0.2667% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.35 +/- 0.30 0.199% * 0.0313% (0.11 0.02 1.76) = 0.000% HN LEU 115 - HB3 LEU 40 17.58 +/- 0.61 0.005% * 0.0313% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.36 +/- 0.53 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.17 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.24: T HA LYS+ 112 - HB2 LEU 115 2.56 +/- 0.52 99.975% * 99.6055% (0.69 10.00 0.75 2.24) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 13.42 +/- 0.71 0.012% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 13.10 +/- 0.94 0.014% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 23.96 +/- 0.81 0.000% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.952, support = 0.02, residual support = 1.92: QE PHE 95 - HB2 LEU 115 4.34 +/- 1.06 72.904% * 20.5627% (0.98 0.02 2.55) = 75.264% kept QD PHE 55 - HB2 LEU 115 5.52 +/- 0.67 27.028% * 18.1970% (0.87 0.02 0.02) = 24.693% kept HN LEU 67 - HB2 LEU 115 15.24 +/- 1.08 0.036% * 13.5708% (0.65 0.02 0.02) = 0.024% HE3 TRP 27 - HB2 LEU 115 18.13 +/- 1.12 0.012% * 16.7979% (0.80 0.02 0.02) = 0.010% HD1 TRP 49 - HB2 LEU 115 18.62 +/- 1.35 0.014% * 6.4748% (0.31 0.02 0.02) = 0.005% HN THR 23 - HB2 LEU 115 22.18 +/- 0.80 0.004% * 20.2453% (0.97 0.02 0.02) = 0.004% HD2 HIS 22 - HB2 LEU 115 23.36 +/- 1.46 0.003% * 4.1515% (0.20 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 8 structures by 0.44 A, eliminated. Peak unassigned. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.774, support = 7.4, residual support = 98.0: HN GLN 116 - HB2 LEU 115 3.41 +/- 0.18 74.966% * 81.0929% (0.80 7.61 103.00) = 94.299% kept HN GLU- 114 - HB2 LEU 115 4.26 +/- 0.16 20.028% * 18.2853% (0.34 4.03 15.87) = 5.681% kept HN THR 118 - HB2 LEU 115 5.61 +/- 0.25 4.151% * 0.2610% (0.98 0.02 0.02) = 0.017% HN PHE 60 - HB2 LEU 115 7.38 +/- 0.48 0.855% * 0.2610% (0.98 0.02 0.02) = 0.003% HN GLU- 15 - HB2 LEU 115 24.19 +/- 1.04 0.001% * 0.0999% (0.38 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.10 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.38, residual support = 231.5: O HN LEU 115 - HB2 LEU 115 2.03 +/- 0.05 99.372% * 99.6464% (0.90 7.38 231.47) = 99.999% kept HN ASP- 113 - HB2 LEU 115 4.82 +/- 0.43 0.625% * 0.0837% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.43 +/- 0.60 0.003% * 0.2699% (0.90 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.606, support = 6.0, residual support = 75.3: O HN GLN 116 - HA LEU 115 3.61 +/- 0.03 12.536% * 55.8921% (0.82 7.57 103.00) = 61.439% kept O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.02 53.379% * 6.2893% (0.19 3.65 38.50) = 29.438% kept HN GLU- 114 - HA LEU 115 5.02 +/- 0.10 1.770% * 29.0195% (0.70 4.61 15.87) = 4.505% kept HN GLN 116 - HA GLU- 114 4.42 +/- 0.24 3.964% * 6.2221% (0.22 3.08 0.37) = 2.163% kept HN THR 118 - HA LEU 115 3.41 +/- 0.30 19.827% * 0.9368% (0.67 0.16 0.02) = 1.629% kept HN THR 118 - HA GLU- 114 4.04 +/- 0.51 8.253% * 1.1387% (0.18 0.69 0.31) = 0.824% HN PHE 60 - HA LEU 115 7.49 +/- 0.57 0.182% * 0.0853% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 8.65 +/- 0.42 0.068% * 0.0478% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.55 +/- 0.38 0.005% * 0.0828% (0.46 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.13 +/- 0.39 0.009% * 0.0233% (0.13 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.73 +/- 0.37 0.003% * 0.0706% (0.39 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 15.55 +/- 0.44 0.002% * 0.0676% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.27 +/- 0.38 0.002% * 0.0677% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 20.76 +/- 0.59 0.000% * 0.0379% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.30 +/- 0.53 0.001% * 0.0185% (0.10 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.729, support = 7.66, residual support = 223.5: O HN LEU 115 - HA LEU 115 2.78 +/- 0.03 79.793% * 84.7189% (0.75 7.76 231.47) = 96.308% kept O HN LEU 115 - HA GLU- 114 3.58 +/- 0.04 17.700% * 14.6342% (0.20 4.90 15.87) = 3.690% kept HN ASP- 113 - HA GLU- 114 5.18 +/- 0.18 1.955% * 0.0185% (0.06 0.02 19.87) = 0.001% HN ASP- 113 - HA LEU 115 6.57 +/- 0.20 0.471% * 0.0677% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.47 +/- 0.27 0.052% * 0.2183% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.21 +/- 0.29 0.007% * 0.1224% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.79 +/- 0.45 0.014% * 0.0597% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.63 +/- 0.39 0.006% * 0.0379% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 18.65 +/- 0.66 0.001% * 0.1224% (0.42 0.02 0.02) = 0.000% Distance limit 3.24 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 = 7.55, residual support = 231.5: HN LEU 115 - HG LEU 115 3.50 +/- 0.42 91.231% * 99.4479% (0.78 7.55 231.47) = 99.992% kept HN ASP- 113 - HG LEU 115 5.34 +/- 0.72 7.593% * 0.0817% (0.24 0.02 0.02) = 0.007% HN PHE 97 - HG LEU 40 7.60 +/- 0.66 1.103% * 0.0895% (0.26 0.02 1.76) = 0.001% HN PHE 97 - HG LEU 115 12.89 +/- 0.71 0.057% * 0.2636% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 15.99 +/- 0.55 0.013% * 0.0895% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.79 +/- 0.48 0.003% * 0.0278% (0.08 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.11 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 10.38 +/- 0.73 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.73 A violated in 20 structures by 6.65 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 0.511, residual support = 1.0: QD PHE 55 - QD1 LEU 115 3.29 +/- 1.14 66.269% * 42.2105% (0.95 0.36 0.02) = 61.104% kept QE PHE 95 - QD1 LEU 115 3.69 +/- 0.77 33.688% * 52.8546% (0.57 0.75 2.55) = 38.895% kept HN LEU 67 - QD1 LEU 115 11.91 +/- 1.01 0.035% * 0.4927% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 15.68 +/- 1.09 0.005% * 2.4402% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 18.72 +/- 0.96 0.002% * 1.3098% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 19.65 +/- 1.19 0.001% * 0.6922% (0.28 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 2 structures by 0.13 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.94, residual support = 20.4: QD PHE 59 - QD1 LEU 115 3.19 +/- 0.60 99.955% * 98.0636% (0.95 2.94 20.42) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 12.97 +/- 1.19 0.036% * 0.5889% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.21 +/- 0.82 0.005% * 0.6804% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 18.39 +/- 1.07 0.004% * 0.6670% (0.95 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 2 structures by 0.15 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 2.54: QD PHE 95 - QD2 LEU 115 4.32 +/- 0.32 99.760% * 75.7271% (0.84 0.02 2.55) = 99.923% kept HN ALA 47 - QD2 LEU 115 12.01 +/- 0.61 0.240% * 24.2729% (0.27 0.02 0.02) = 0.077% Distance limit 3.35 A violated in 18 structures by 0.98 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.896, support = 2.63, residual support = 20.4: QE PHE 59 - QD2 LEU 115 3.28 +/- 0.57 58.296% * 83.6653% (0.89 2.91 20.42) = 88.360% kept HN PHE 59 - QD2 LEU 115 3.54 +/- 0.57 41.335% * 15.5417% (0.93 0.52 20.42) = 11.638% kept HN HIS 122 - QD2 LEU 115 7.81 +/- 0.67 0.279% * 0.2795% (0.43 0.02 0.02) = 0.001% HN LYS+ 66 - QD2 LEU 115 9.42 +/- 0.76 0.089% * 0.2795% (0.43 0.02 0.02) = 0.000% HH2 TRP 87 - QD2 LEU 115 22.13 +/- 2.55 0.001% * 0.2340% (0.36 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.12 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.4: T QD1 ILE 119 - HA GLN 116 2.88 +/- 0.51 99.784% * 99.5742% (0.61 10.00 4.00 14.38) = 100.000% kept QD1 LEU 67 - HA GLN 116 10.04 +/- 1.57 0.125% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.72 +/- 0.55 0.020% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.49 +/- 0.25 0.037% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.54 +/- 0.36 0.014% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.34 +/- 0.36 0.016% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 20.09 +/- 0.84 0.001% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 18.48 +/- 0.86 0.002% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 1 structures by 0.09 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 103.0: QD2 LEU 115 - HA GLN 116 2.27 +/- 0.58 98.964% * 98.5643% (0.92 6.31 103.00) = 99.997% kept QD1 LEU 63 - HA GLN 116 6.74 +/- 0.64 0.502% * 0.3318% (0.98 0.02 0.02) = 0.002% QD2 LEU 63 - HA GLN 116 6.75 +/- 0.99 0.521% * 0.1517% (0.45 0.02 0.02) = 0.001% QD1 LEU 104 - HA GLN 116 12.52 +/- 0.34 0.011% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 17.56 +/- 0.69 0.001% * 0.3318% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.67 +/- 1.56 0.000% * 0.3036% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 21.77 +/- 2.32 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 1 structures by 0.04 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.53, residual support = 14.4: HN ILE 119 - HA GLN 116 3.37 +/- 0.27 99.997% * 97.1881% (0.57 2.53 14.38) = 100.000% kept HN CYS 21 - HA GLN 116 21.51 +/- 0.55 0.002% * 1.3108% (0.97 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 26.19 +/- 0.67 0.000% * 0.7690% (0.57 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 26.18 +/- 0.81 0.000% * 0.4633% (0.34 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 26.15 +/- 0.78 0.000% * 0.2688% (0.20 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.07 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.976, support = 6.93, residual support = 120.5: O HN GLN 116 - HA GLN 116 2.74 +/- 0.04 93.299% * 75.1612% (0.98 7.02 123.16) = 97.883% kept HN THR 118 - HA GLN 116 4.41 +/- 0.36 6.203% * 24.4345% (0.80 2.79 0.02) = 2.116% kept HN GLU- 114 - HA GLN 116 6.82 +/- 0.23 0.398% * 0.1825% (0.84 0.02 0.37) = 0.001% HN PHE 60 - HA GLN 116 8.63 +/- 0.29 0.099% * 0.1237% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 17.47 +/- 0.58 0.001% * 0.0980% (0.45 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 3.24 +/- 0.48 99.525% * 66.5564% (0.49 1.00 0.75 1.50) = 99.962% kept HA ILE 56 - HB2 GLN 116 8.76 +/- 0.38 0.361% * 3.5189% (0.97 1.00 0.02 0.02) = 0.019% T HA PRO 58 - HB2 GLN 116 11.73 +/- 0.77 0.075% * 14.9903% (0.41 10.00 0.02 0.02) = 0.017% HA LEU 123 - HB2 GLN 116 13.14 +/- 0.71 0.033% * 3.6382% (1.00 1.00 0.02 0.02) = 0.002% HA LYS+ 99 - HB2 GLN 116 19.97 +/- 0.54 0.002% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 20.31 +/- 0.56 0.002% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.03 +/- 1.06 0.000% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 25.04 +/- 0.89 0.001% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 30.90 +/- 1.31 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.04 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 103.0: QD2 LEU 115 - HB2 GLN 116 3.75 +/- 0.44 98.382% * 97.5377% (0.45 7.03 103.00) = 99.991% kept QD2 LEU 63 - HB2 GLN 116 9.01 +/- 0.94 0.779% * 0.5713% (0.92 0.02 0.02) = 0.005% QD1 LEU 63 - HB2 GLN 116 8.74 +/- 0.60 0.760% * 0.4955% (0.80 0.02 0.02) = 0.004% QD1 LEU 104 - HB2 GLN 116 14.01 +/- 0.30 0.043% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.12 +/- 0.68 0.007% * 0.4955% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.87 +/- 0.58 0.010% * 0.2323% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 16.92 +/- 1.11 0.015% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 22.47 +/- 1.53 0.003% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 22.72 +/- 2.29 0.003% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 1 structures by 0.12 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 103.0: QD2 LEU 115 - HG2 GLN 116 3.01 +/- 0.52 98.886% * 98.7971% (1.00 7.00 103.00) = 99.998% kept QD1 LEU 63 - HG2 GLN 116 8.05 +/- 0.64 0.452% * 0.2357% (0.84 0.02 0.02) = 0.001% QD2 LEU 63 - HG2 GLN 116 8.06 +/- 1.04 0.637% * 0.0704% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 14.06 +/- 0.50 0.020% * 0.2531% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 18.79 +/- 0.67 0.003% * 0.2357% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.57 +/- 1.42 0.001% * 0.2815% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 22.70 +/- 2.06 0.001% * 0.1265% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 1 structures by 0.05 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.37, residual support = 123.2: O HE21 GLN 116 - HG2 GLN 116 2.52 +/- 0.18 99.220% * 98.4947% (0.65 4.37 123.16) = 99.998% kept HN ALA 120 - HG2 GLN 116 5.97 +/- 0.62 0.758% * 0.1938% (0.28 0.02 0.36) = 0.002% HN ALA 57 - HG2 GLN 116 10.49 +/- 0.70 0.023% * 0.5062% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 27.02 +/- 1.26 0.000% * 0.6833% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 28.96 +/- 1.52 0.000% * 0.1221% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.795, support = 7.27, residual support = 122.2: HN GLN 116 - HG2 GLN 116 3.57 +/- 0.25 93.979% * 85.8836% (0.80 7.33 123.16) = 99.254% kept HN THR 118 - HG2 GLN 116 6.17 +/- 0.42 4.438% * 13.6198% (0.98 0.95 0.02) = 0.743% HN GLU- 114 - HG2 GLN 116 7.42 +/- 0.56 1.274% * 0.0999% (0.34 0.02 0.37) = 0.002% HN PHE 60 - HG2 GLN 116 9.42 +/- 0.62 0.309% * 0.2869% (0.98 0.02 0.02) = 0.001% HN GLU- 15 - HG2 GLN 116 24.88 +/- 1.03 0.001% * 0.1099% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.559, support = 0.0199, residual support = 0.0199: QE PHE 95 - HB2 GLN 116 8.56 +/- 0.68 30.929% * 15.3326% (0.76 0.02 0.02) = 49.574% kept QD PHE 55 - HB2 GLN 116 7.40 +/- 0.51 68.181% * 6.8436% (0.34 0.02 0.02) = 48.777% kept HN LEU 67 - HB2 GLN 116 16.19 +/- 0.87 0.650% * 20.0629% (1.00 0.02 0.02) = 1.363% kept HD1 TRP 49 - HB2 GLN 116 23.10 +/- 1.30 0.079% * 16.7579% (0.84 0.02 0.02) = 0.138% HE3 TRP 27 - HB2 GLN 116 22.54 +/- 0.80 0.087% * 5.5782% (0.28 0.02 0.02) = 0.051% HN THR 23 - HB2 GLN 116 26.99 +/- 0.62 0.029% * 16.0651% (0.80 0.02 0.02) = 0.049% HD2 HIS 22 - HB2 GLN 116 27.88 +/- 1.32 0.025% * 13.7814% (0.69 0.02 0.02) = 0.037% HD21 ASN 35 - HB2 GLN 116 29.03 +/- 1.53 0.019% * 5.5782% (0.28 0.02 0.02) = 0.011% Distance limit 3.67 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 123.2: O HN GLN 116 - HB2 GLN 116 2.05 +/- 0.03 99.131% * 99.2964% (0.98 7.63 123.16) = 99.998% kept HN GLU- 114 - HB2 GLN 116 5.14 +/- 0.37 0.470% * 0.2217% (0.84 0.02 0.37) = 0.001% HN THR 118 - HB2 GLN 116 5.23 +/- 0.30 0.394% * 0.2126% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.59 +/- 0.32 0.005% * 0.1503% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 19.96 +/- 0.52 0.000% * 0.1190% (0.45 0.02 0.02) = 0.000% Distance limit 3.20 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 = 4.87, residual support = 27.9: HN SER 117 - HB2 GLN 116 3.05 +/- 0.15 99.999% * 99.5591% (0.98 4.87 27.88) = 100.000% kept HN GLY 16 - HB2 GLN 116 22.88 +/- 0.78 0.001% * 0.3481% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 29.08 +/- 1.12 0.000% * 0.0928% (0.22 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.87, residual support = 27.9: O HN SER 117 - HA GLN 116 3.62 +/- 0.02 99.996% * 99.5591% (0.98 4.87 27.88) = 100.000% kept HN GLY 16 - HA GLN 116 20.13 +/- 0.76 0.003% * 0.3481% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 28.60 +/- 1.11 0.000% * 0.0928% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.17, residual support = 6.07: T QB ALA 120 - HA SER 117 3.17 +/- 0.13 89.962% * 99.2618% (0.92 10.00 2.17 6.07) = 99.997% kept HD2 LYS+ 121 - HA SER 117 5.41 +/- 1.50 9.081% * 0.0188% (0.18 1.00 0.02 0.02) = 0.002% HG LEU 115 - HA SER 117 7.48 +/- 0.74 0.627% * 0.0993% (0.92 1.00 0.02 2.11) = 0.001% HB3 LEU 115 - HA SER 117 8.24 +/- 0.21 0.299% * 0.0404% (0.38 1.00 0.02 2.11) = 0.000% HG LEU 67 - HA SER 117 14.19 +/- 2.04 0.015% * 0.0523% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 16.43 +/- 0.65 0.005% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 15.20 +/- 0.92 0.008% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 23.55 +/- 0.49 0.001% * 0.2990% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 17.78 +/- 0.96 0.003% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 21.30 +/- 0.73 0.001% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.09 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.488, support = 1.63, residual support = 18.5: HE21 GLN 116 - HA SER 117 4.63 +/- 0.69 21.627% * 80.8702% (0.65 2.10 27.88) = 56.927% kept HN ALA 120 - HA SER 117 3.60 +/- 0.14 78.357% * 16.8887% (0.28 1.02 6.07) = 43.073% kept HN ALA 57 - HA SER 117 14.96 +/- 0.30 0.015% * 0.8650% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HA SER 117 29.55 +/- 1.19 0.000% * 1.1676% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 26.79 +/- 1.63 0.000% * 0.2086% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 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 = 3.59, residual support = 17.0: O HN SER 117 - HA SER 117 2.77 +/- 0.04 99.999% * 99.4723% (0.57 3.59 16.96) = 100.000% kept HN GLY 16 - HA SER 117 22.06 +/- 0.68 0.000% * 0.3340% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 25.34 +/- 0.56 0.000% * 0.1938% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.199, support = 0.0195, residual support = 0.0195: HN LYS+ 81 - QB SER 85 6.59 +/- 0.55 61.120% * 3.4992% (0.12 0.02 0.02) = 45.816% kept HN LYS+ 81 - QB SER 48 8.95 +/- 2.21 20.131% * 5.8981% (0.20 0.02 0.02) = 25.436% kept QD PHE 55 - QB SER 117 10.25 +/- 0.47 3.571% * 14.4446% (0.49 0.02 0.02) = 11.051% kept QE PHE 95 - QB SER 117 9.02 +/- 0.71 8.967% * 4.5788% (0.15 0.02 0.02) = 8.796% kept QD PHE 60 - QB SER 117 11.03 +/- 0.75 2.533% * 12.2000% (0.41 0.02 0.02) = 6.620% kept QD PHE 60 - QB SER 48 13.16 +/- 0.84 0.879% * 3.1728% (0.11 0.02 0.02) = 0.597% QD PHE 55 - QB SER 48 13.70 +/- 0.65 0.644% * 3.7566% (0.13 0.02 0.02) = 0.518% QE PHE 95 - QB SER 48 12.65 +/- 1.53 1.278% * 1.1908% (0.04 0.02 0.02) = 0.326% HE3 TRP 27 - QB SER 48 16.01 +/- 1.52 0.316% * 4.3694% (0.15 0.02 0.02) = 0.295% HE3 TRP 27 - QB SER 117 19.44 +/- 0.86 0.078% * 16.8009% (0.57 0.02 0.02) = 0.281% HE3 TRP 27 - QB SER 85 18.32 +/- 3.05 0.188% * 2.5923% (0.09 0.02 0.02) = 0.105% HN LYS+ 81 - QB SER 117 25.72 +/- 1.23 0.016% * 22.6789% (0.76 0.02 0.02) = 0.077% QD PHE 60 - QB SER 85 19.18 +/- 0.84 0.089% * 1.8824% (0.06 0.02 0.02) = 0.036% QD PHE 55 - QB SER 85 20.65 +/- 1.58 0.055% * 2.2287% (0.08 0.02 0.02) = 0.026% QE PHE 95 - QB SER 85 18.20 +/- 1.28 0.134% * 0.7065% (0.02 0.02 0.02) = 0.020% Distance limit 3.74 A violated in 18 structures by 2.03 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.67, residual support = 35.3: O T QG2 THR 118 - HB THR 118 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.67 35.30) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 5.65: QG1 VAL 107 - HB THR 118 1.87 +/- 0.15 99.410% * 96.8315% (0.98 1.50 5.65) = 99.998% kept HG13 ILE 119 - HB THR 118 5.45 +/- 1.16 0.581% * 0.2932% (0.22 0.02 38.65) = 0.002% HD3 LYS+ 112 - HB THR 118 9.46 +/- 1.22 0.009% * 1.1002% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 18.78 +/- 1.87 0.000% * 1.2159% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 17.64 +/- 1.22 0.000% * 0.2307% (0.18 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 19.86 +/- 0.83 0.000% * 0.3284% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.454, support = 1.86, residual support = 10.6: QE PHE 59 - HB THR 118 2.68 +/- 0.79 99.017% * 42.3332% (0.45 1.87 10.63) = 98.891% kept HN HIS 122 - HB THR 118 6.92 +/- 0.20 0.838% * 55.9428% (0.92 1.20 4.55) = 1.106% kept HN PHE 59 - HB THR 118 8.89 +/- 0.50 0.145% * 0.8457% (0.84 0.02 10.63) = 0.003% HH2 TRP 87 - HB THR 118 24.77 +/- 3.92 0.001% * 0.8783% (0.87 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.01 A, kept. Peak 3283 (8.18, 3.88, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.86, residual support = 35.3: O HN THR 118 - HB THR 118 2.12 +/- 0.11 99.126% * 98.6964% (0.98 3.86 35.30) = 99.997% kept HN GLN 116 - HB THR 118 4.94 +/- 0.33 0.689% * 0.4180% (0.80 0.02 0.02) = 0.003% HN GLU- 114 - HB THR 118 6.35 +/- 0.47 0.158% * 0.1781% (0.34 0.02 0.31) = 0.000% HN PHE 60 - HB THR 118 8.59 +/- 0.68 0.028% * 0.5117% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 22.59 +/- 1.05 0.000% * 0.1959% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.61, residual support = 35.3: O T QG2 THR 118 - HA THR 118 2.64 +/- 0.13 100.000% *100.0000% (0.14 10.00 3.61 35.30) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 3285 (0.95, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 0.0199, residual support = 38.4: T QG2 ILE 119 - HA THR 118 5.88 +/- 0.19 85.708% * 82.9340% (0.87 10.00 0.02 38.65) = 99.376% kept QD1 ILE 103 - HA THR 118 10.49 +/- 1.09 3.833% * 7.1780% (0.75 1.00 0.02 0.02) = 0.385% QG2 ILE 103 - HA THR 118 8.44 +/- 0.32 10.104% * 1.5050% (0.16 1.00 0.02 0.02) = 0.213% QD2 LEU 71 - HA THR 118 15.32 +/- 0.49 0.282% * 6.2402% (0.65 1.00 0.02 0.02) = 0.025% HG3 LYS+ 74 - HA THR 118 19.22 +/- 0.76 0.073% * 2.1428% (0.22 1.00 0.02 0.02) = 0.002% Distance limit 3.10 A violated in 20 structures by 2.78 A, eliminated. Peak unassigned. Peak 3286 (1.10, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 2.13, residual support = 12.4: QG1 VAL 107 - HA THR 118 4.01 +/- 0.18 91.980% * 24.6419% (0.88 1.00 1.50 5.65) = 79.563% kept T HG13 ILE 119 - HA THR 118 6.43 +/- 0.77 7.801% * 74.6264% (0.20 10.00 4.58 38.65) = 20.435% kept HD3 LYS+ 112 - HA THR 118 11.59 +/- 1.24 0.196% * 0.2800% (0.75 1.00 0.02 0.02) = 0.002% QG1 VAL 24 - HA THR 118 20.07 +/- 1.93 0.008% * 0.3094% (0.83 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 18.75 +/- 1.29 0.010% * 0.0587% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 19.98 +/- 0.94 0.006% * 0.0836% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 6 structures by 0.58 A, kept. Peak 3287 (1.50, 3.69, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.643, support = 2.61, residual support = 10.5: HD2 LYS+ 121 - HA THR 118 2.44 +/- 0.68 77.744% * 32.3795% (0.89 1.00 2.45 10.52) = 63.060% kept T HB3 LYS+ 121 - HA THR 118 3.34 +/- 0.30 22.188% * 66.4601% (0.22 10.00 2.87 10.52) = 36.939% kept HG LEU 104 - HA THR 118 9.63 +/- 0.36 0.028% * 0.0665% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 118 12.18 +/- 1.17 0.007% * 0.1935% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.90 +/- 0.43 0.024% * 0.0467% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.29 +/- 0.68 0.006% * 0.0593% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.30 +/- 0.81 0.001% * 0.2665% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.21 +/- 0.74 0.001% * 0.2226% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.22 +/- 0.58 0.000% * 0.2642% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 17.67 +/- 1.04 0.001% * 0.0411% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.02, residual support = 38.6: T HB ILE 119 - HA THR 118 5.58 +/- 0.12 97.487% * 57.0728% (0.69 10.00 0.02 38.65) = 99.777% kept HB VAL 108 - HA THR 118 11.76 +/- 0.33 1.138% * 7.0645% (0.85 1.00 0.02 0.02) = 0.144% HB2 PRO 93 - HA THR 118 14.95 +/- 0.54 0.275% * 7.0645% (0.85 1.00 0.02 0.02) = 0.035% HG2 PRO 58 - HA THR 118 12.86 +/- 0.59 0.683% * 1.3079% (0.16 1.00 0.02 0.02) = 0.016% HB3 GLU- 100 - HA THR 118 17.56 +/- 0.49 0.103% * 5.1298% (0.62 1.00 0.02 0.02) = 0.009% HB2 ARG+ 54 - HA THR 118 19.14 +/- 0.30 0.061% * 7.3202% (0.88 1.00 0.02 0.02) = 0.008% HB2 GLN 30 - HA THR 118 20.26 +/- 0.61 0.044% * 5.7073% (0.69 1.00 0.02 0.02) = 0.005% HB3 PRO 68 - HA THR 118 17.78 +/- 0.72 0.097% * 1.1523% (0.14 1.00 0.02 0.02) = 0.002% HG3 PRO 52 - HA THR 118 18.84 +/- 1.05 0.071% * 1.3079% (0.16 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 22.28 +/- 0.57 0.025% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 24.75 +/- 1.78 0.015% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 32.74 +/- 1.95 0.003% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 20 structures by 1.85 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.0199, residual support = 38.5: T HG12 ILE 119 - HA THR 118 6.00 +/- 0.26 98.536% * 44.9828% (0.40 10.00 0.02 38.65) = 99.700% kept HB2 ASP- 44 - HA THR 118 13.76 +/- 0.89 0.752% * 9.4912% (0.85 1.00 0.02 0.02) = 0.161% HB3 PHE 72 - HA THR 118 14.58 +/- 0.66 0.509% * 8.7032% (0.78 1.00 0.02 0.02) = 0.100% QG GLU- 15 - HA THR 118 18.88 +/- 1.37 0.115% * 9.9446% (0.89 1.00 0.02 0.02) = 0.026% QG GLU- 14 - HA THR 118 22.79 +/- 1.51 0.036% * 9.2620% (0.83 1.00 0.02 0.02) = 0.007% QG GLN 90 - HA THR 118 23.97 +/- 0.83 0.026% * 8.0341% (0.72 1.00 0.02 0.02) = 0.005% QB MET 11 - HA THR 118 28.93 +/- 1.80 0.009% * 8.0341% (0.72 1.00 0.02 0.02) = 0.002% HB2 GLU- 29 - HA THR 118 25.36 +/- 0.77 0.018% * 1.5481% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 20 structures by 2.26 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.11, residual support = 35.3: O T HB THR 118 - HA THR 118 3.02 +/- 0.04 99.916% * 99.8099% (0.72 10.00 3.11 35.30) = 100.000% kept HA PHE 60 - HA THR 118 10.11 +/- 0.78 0.080% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.69 +/- 0.83 0.003% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.03 +/- 0.63 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 24.61 +/- 1.09 0.000% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 24.30 +/- 0.95 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.15 A, kept. Peak 3291 (7.19, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 10.6: QD PHE 59 - HA THR 118 6.53 +/- 0.32 99.709% * 25.6201% (0.85 0.02 10.63) = 99.714% kept HE21 GLN 30 - HA THR 118 20.03 +/- 1.14 0.134% * 26.1376% (0.87 0.02 0.02) = 0.136% HD1 TRP 27 - HA THR 118 21.05 +/- 1.02 0.096% * 25.6201% (0.85 0.02 0.02) = 0.096% HH2 TRP 49 - HA THR 118 22.74 +/- 0.89 0.061% * 22.6222% (0.75 0.02 0.02) = 0.054% Distance limit 3.39 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.70 +/- 0.25 99.874% * 43.4534% (0.47 0.02 0.02) = 99.921% kept HZ2 TRP 49 - HA THR 118 23.45 +/- 1.32 0.058% * 40.2018% (0.44 0.02 0.02) = 0.054% HE21 GLN 17 - HA THR 118 22.74 +/- 0.77 0.068% * 16.3448% (0.18 0.02 0.02) = 0.025% Distance limit 3.77 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.92, residual support = 38.7: O HN ILE 119 - HA THR 118 3.53 +/- 0.04 99.994% * 98.7794% (0.51 5.92 38.65) = 100.000% kept HN CYS 21 - HA THR 118 20.83 +/- 0.57 0.002% * 0.5690% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 22.45 +/- 0.57 0.002% * 0.3338% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.92 +/- 0.72 0.002% * 0.1167% (0.18 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 26.11 +/- 1.33 0.001% * 0.2011% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.10 A, kept. Peak 3294 (8.20, 3.69, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.76, residual support = 35.3: O HN THR 118 - HA THR 118 2.83 +/- 0.04 99.457% * 98.1755% (0.51 3.76 35.30) = 99.998% kept HN GLN 116 - HA THR 118 6.86 +/- 0.19 0.509% * 0.2849% (0.28 0.02 0.02) = 0.001% HN PHE 60 - HA THR 118 10.81 +/- 0.56 0.034% * 0.7391% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 22.87 +/- 0.99 0.000% * 0.8006% (0.78 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.379, support = 3.15, residual support = 35.4: O T HA THR 118 - HB THR 118 3.02 +/- 0.04 93.587% * 73.8141% (0.38 10.00 3.11 35.30) = 97.700% kept HA ILE 119 - HB THR 118 4.76 +/- 0.18 6.311% * 25.7667% (0.53 1.00 4.98 38.65) = 2.300% kept HD3 PRO 58 - HB THR 118 10.44 +/- 0.52 0.058% * 0.0957% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.02 +/- 0.45 0.041% * 0.0303% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.39 +/- 0.40 0.002% * 0.1503% (0.76 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 23.03 +/- 0.53 0.000% * 0.0882% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 22.72 +/- 1.52 0.001% * 0.0547% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.23 A, kept. Peak 3296 (1.11, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 3.15, residual support = 8.21: QG1 VAL 107 - QG2 THR 118 2.08 +/- 0.34 96.348% * 30.6096% (0.51 2.96 5.65) = 92.239% kept HG13 ILE 119 - QG2 THR 118 4.50 +/- 0.79 3.630% * 68.3627% (0.62 5.44 38.65) = 7.761% kept HD3 LYS+ 112 - QG2 THR 118 9.45 +/- 0.90 0.018% * 0.3529% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 14.68 +/- 1.56 0.001% * 0.3279% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 14.72 +/- 0.68 0.001% * 0.2655% (0.65 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.81 +/- 0.56 0.002% * 0.0814% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 62.25 ppm): 13 chemical-shift based assignments, quality = 0.247, support = 1.49, residual support = 5.13: T HB3 ASP- 105 - QG2 THR 118 3.17 +/- 0.27 95.701% * 80.1098% (0.25 10.00 1.50 5.17) = 99.161% kept QB LYS+ 106 - QG2 THR 118 5.54 +/- 0.37 3.719% * 17.3997% (0.51 1.00 1.60 2.35) = 0.837% HB ILE 56 - QG2 THR 118 8.69 +/- 0.49 0.277% * 0.3634% (0.85 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - QG2 THR 118 10.83 +/- 0.22 0.067% * 0.2639% (0.62 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 9.44 +/- 0.32 0.147% * 0.0855% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 13.35 +/- 0.52 0.020% * 0.3332% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 15.01 +/- 1.33 0.012% * 0.3833% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 14.69 +/- 0.52 0.011% * 0.3707% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 13.32 +/- 0.85 0.022% * 0.0760% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.20 +/- 0.54 0.009% * 0.1442% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 14.91 +/- 0.58 0.010% * 0.0958% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 19.30 +/- 1.11 0.002% * 0.2021% (0.47 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 18.92 +/- 0.50 0.002% * 0.1722% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 3298 (2.25, 0.24, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.533, support = 1.81, residual support = 7.99: T HB2 ASP- 105 - QG2 THR 118 2.82 +/- 0.43 85.343% * 64.2174% (0.51 10.00 1.50 5.17) = 91.563% kept HG12 ILE 119 - QG2 THR 118 4.20 +/- 0.54 14.394% * 35.0809% (0.80 1.00 5.17 38.65) = 8.436% kept HB2 ASP- 44 - QG2 THR 118 8.79 +/- 0.77 0.152% * 0.0568% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 9.75 +/- 0.65 0.077% * 0.0736% (0.44 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 14.42 +/- 1.12 0.007% * 0.1396% (0.83 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 13.06 +/- 0.50 0.011% * 0.0420% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.22 +/- 1.13 0.008% * 0.0420% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 18.77 +/- 0.58 0.001% * 0.1482% (0.88 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.21 +/- 1.32 0.002% * 0.0622% (0.37 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 18.17 +/- 0.72 0.002% * 0.0856% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.84 +/- 0.42 0.002% * 0.0516% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 3.94, residual support = 36.2: O T HA THR 118 - QG2 THR 118 2.64 +/- 0.13 79.159% * 41.5367% (0.34 10.00 3.61 35.30) = 73.115% kept T HA ILE 119 - QG2 THR 118 3.41 +/- 0.28 20.764% * 58.2274% (0.47 10.00 4.83 38.65) = 26.885% kept HD3 PRO 58 - QG2 THR 118 9.14 +/- 0.21 0.046% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.07 +/- 0.41 0.027% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.33 +/- 0.33 0.003% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 19.53 +/- 0.40 0.000% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 18.84 +/- 1.36 0.001% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 62.25 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.67, residual support = 35.3: O T HB THR 118 - QG2 THR 118 2.16 +/- 0.01 99.754% * 99.8099% (0.72 10.00 3.67 35.30) = 100.000% kept HA PHE 60 - QG2 THR 118 6.12 +/- 0.67 0.243% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.40 +/- 0.63 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.05 +/- 0.50 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 18.57 +/- 0.92 0.000% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 18.75 +/- 0.83 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.36, residual support = 4.55: HD2 HIS 122 - QG2 THR 118 3.12 +/- 0.15 99.605% * 97.4443% (0.90 1.36 4.55) = 99.996% kept HE22 GLN 116 - QG2 THR 118 8.86 +/- 0.47 0.211% * 1.4292% (0.89 0.02 0.02) = 0.003% QD PHE 45 - QG2 THR 118 9.04 +/- 0.26 0.181% * 0.5376% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 18.11 +/- 0.74 0.003% * 0.5889% (0.37 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.19 A, kept. Peak 3302 (7.19, 0.24, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 3.07, residual support = 10.6: QD PHE 59 - QG2 THR 118 3.87 +/- 0.20 99.909% * 98.1443% (0.85 3.07 10.63) = 99.999% kept HE21 GLN 30 - QG2 THR 118 14.29 +/- 0.92 0.047% * 0.6521% (0.87 0.02 0.02) = 0.000% HD1 TRP 27 - QG2 THR 118 15.18 +/- 0.76 0.030% * 0.6392% (0.85 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 THR 118 17.18 +/- 0.68 0.014% * 0.5644% (0.75 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 4 structures by 0.51 A, kept. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.83, residual support = 38.7: T QG2 THR 118 - HA ILE 119 3.41 +/- 0.28 100.000% *100.0000% (0.57 10.00 4.83 38.65) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.507, support = 0.0198, residual support = 23.4: QB ALA 120 - HA ILE 119 5.02 +/- 0.01 50.639% * 9.2332% (0.45 0.02 48.92) = 45.675% kept HD2 LYS+ 121 - HA ILE 119 5.49 +/- 0.80 35.242% * 12.4912% (0.61 0.02 0.59) = 43.003% kept HG LEU 115 - HA ILE 119 7.08 +/- 0.72 8.860% * 9.2332% (0.45 0.02 9.95) = 7.991% kept QD LYS+ 66 - HA ILE 119 8.14 +/- 1.23 4.509% * 5.1353% (0.25 0.02 0.02) = 2.262% kept HB3 LEU 40 - HA ILE 119 11.55 +/- 0.78 0.381% * 14.1465% (0.69 0.02 0.02) = 0.526% HG2 LYS+ 65 - HA ILE 119 11.85 +/- 0.80 0.299% * 14.1465% (0.69 0.02 0.02) = 0.413% HB2 LYS+ 74 - HA ILE 119 15.77 +/- 0.68 0.053% * 19.8751% (0.97 0.02 0.02) = 0.103% QG2 THR 26 - HA ILE 119 19.03 +/- 0.47 0.017% * 15.7389% (0.76 0.02 0.02) = 0.026% Distance limit 3.75 A violated in 13 structures by 0.69 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 = 20.2: QD PHE 59 - HA ILE 119 3.96 +/- 0.22 99.980% * 25.6201% (0.95 0.02 20.17) = 99.980% kept HE21 GLN 30 - HA ILE 119 18.49 +/- 1.10 0.011% * 26.1376% (0.97 0.02 0.02) = 0.011% HD1 TRP 27 - HA ILE 119 20.99 +/- 0.87 0.005% * 25.6201% (0.95 0.02 0.02) = 0.005% HH2 TRP 49 - HA ILE 119 22.32 +/- 0.74 0.003% * 22.6222% (0.84 0.02 0.02) = 0.003% Distance limit 3.18 A violated in 15 structures by 0.78 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.26, residual support = 251.9: O HN ILE 119 - HA ILE 119 2.80 +/- 0.03 99.998% * 99.3931% (0.98 8.26 251.88) = 100.000% kept HN CYS 21 - HA ILE 119 18.87 +/- 0.44 0.001% * 0.2051% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 21.21 +/- 0.77 0.001% * 0.1588% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 26.82 +/- 0.97 0.000% * 0.2051% (0.84 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 21.69 +/- 0.67 0.000% * 0.0379% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.283, support = 4.49, residual support = 40.0: O HN ALA 120 - HA ILE 119 3.63 +/- 0.01 87.323% * 30.6037% (0.18 5.09 48.92) = 81.718% kept HN LEU 123 - HA ILE 119 5.18 +/- 0.36 11.145% * 51.2503% (0.80 1.87 0.32) = 17.466% kept HN ALA 124 - HA ILE 119 7.25 +/- 0.52 1.528% * 17.4600% (0.98 0.52 0.02) = 0.816% HE21 GLN 17 - HA ILE 119 18.91 +/- 0.89 0.005% * 0.6860% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 2.41, residual support = 14.4: HA GLN 116 - HB ILE 119 2.61 +/- 0.46 99.989% * 96.4047% (0.84 2.41 14.38) = 100.000% kept HA VAL 70 - HB ILE 119 15.13 +/- 0.57 0.004% * 0.7992% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 15.97 +/- 0.61 0.003% * 0.4357% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.70 +/- 0.73 0.002% * 0.2556% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 23.66 +/- 0.86 0.000% * 0.5357% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 25.38 +/- 0.70 0.000% * 0.6013% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 27.26 +/- 0.58 0.000% * 0.4688% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 23.17 +/- 0.68 0.000% * 0.1278% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 29.94 +/- 1.69 0.000% * 0.3713% (0.39 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.522, support = 5.04, residual support = 48.4: HN ALA 120 - HB ILE 119 2.81 +/- 0.27 78.497% * 93.7147% (0.53 5.10 48.92) = 98.591% kept HE21 GLN 116 - HB ILE 119 3.74 +/- 0.77 20.671% * 5.0766% (0.22 0.67 14.38) = 1.406% kept HN ALA 124 - HB ILE 119 7.72 +/- 0.52 0.239% * 0.4853% (0.69 0.02 0.02) = 0.002% HN LEU 123 - HB ILE 119 6.50 +/- 0.33 0.570% * 0.1871% (0.27 0.02 0.32) = 0.001% HN ALA 57 - HB ILE 119 11.33 +/- 0.39 0.022% * 0.1199% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 20.77 +/- 1.05 0.001% * 0.4163% (0.60 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.54, residual support = 251.9: O HN ILE 119 - HB ILE 119 2.18 +/- 0.20 100.000% * 99.3353% (0.85 7.54 251.88) = 100.000% kept HN CYS 21 - HB ILE 119 20.73 +/- 0.55 0.000% * 0.2246% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 24.09 +/- 0.79 0.000% * 0.1740% (0.56 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 27.17 +/- 0.96 0.000% * 0.2246% (0.72 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 24.47 +/- 0.71 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 2.97 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 = 48.9: HA ALA 120 - QG2 ILE 119 3.11 +/- 0.28 98.523% * 94.8963% (0.57 3.84 48.92) = 99.996% kept HA LYS+ 121 - QG2 ILE 119 6.46 +/- 0.27 1.269% * 0.1727% (0.20 0.02 0.59) = 0.002% HA LYS+ 65 - QG2 ILE 119 9.68 +/- 0.76 0.162% * 0.8256% (0.95 0.02 0.02) = 0.001% HA2 GLY 16 - QG2 ILE 119 13.62 +/- 0.81 0.018% * 0.7828% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.21 +/- 0.49 0.006% * 0.6670% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 14.45 +/- 0.46 0.012% * 0.2176% (0.25 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 19.05 +/- 0.56 0.002% * 0.2977% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 16.87 +/- 0.42 0.005% * 0.1347% (0.15 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 21.36 +/- 0.89 0.001% * 0.4941% (0.57 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.85 +/- 0.71 0.002% * 0.2694% (0.31 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 24.47 +/- 0.73 0.000% * 0.7828% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 25.89 +/- 0.40 0.000% * 0.4592% (0.53 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.02 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 5.71, residual support = 48.4: HN ALA 120 - QG2 ILE 119 2.69 +/- 0.56 75.226% * 84.7223% (0.61 5.76 48.92) = 99.019% kept HN LEU 123 - QG2 ILE 119 4.56 +/- 0.42 4.209% * 14.3400% (0.31 1.92 0.32) = 0.938% HE21 GLN 116 - QG2 ILE 119 3.72 +/- 0.83 19.397% * 0.1208% (0.25 0.02 14.38) = 0.036% HN ALA 124 - QG2 ILE 119 5.56 +/- 0.78 1.104% * 0.3880% (0.80 0.02 0.02) = 0.007% HN ALA 57 - QG2 ILE 119 9.86 +/- 0.47 0.062% * 0.0959% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 16.21 +/- 1.09 0.003% * 0.3329% (0.69 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.87, residual support = 251.9: HN ILE 119 - QG2 ILE 119 3.47 +/- 0.23 99.988% * 99.2740% (0.80 7.87 251.88) = 100.000% kept HN SER 37 - QG2 ILE 119 19.65 +/- 0.83 0.003% * 0.3144% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 17.33 +/- 0.73 0.008% * 0.1075% (0.34 0.02 0.02) = 0.000% HN ILE 89 - QG2 ILE 119 23.93 +/- 0.70 0.001% * 0.3041% (0.97 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.885, support = 2.1, residual support = 9.59: QD2 LEU 115 - HG12 ILE 119 2.68 +/- 1.05 74.344% * 87.2959% (0.90 2.16 9.95) = 96.322% kept QD1 LEU 63 - HG12 ILE 119 4.08 +/- 1.05 25.625% * 9.6710% (0.57 0.38 0.02) = 3.678% kept QD1 LEU 104 - HG12 ILE 119 10.89 +/- 0.53 0.026% * 0.9001% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 15.11 +/- 0.96 0.003% * 0.5096% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 19.93 +/- 1.83 0.001% * 0.8309% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 20.50 +/- 2.47 0.000% * 0.6536% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 17.87 +/- 1.09 0.001% * 0.1389% (0.15 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.894, support = 2.21, residual support = 9.92: QD2 LEU 115 - HG13 ILE 119 3.50 +/- 1.06 65.242% * 96.1878% (0.90 2.21 9.95) = 99.697% kept QD1 LEU 63 - HG13 ILE 119 3.93 +/- 0.85 34.672% * 0.5484% (0.57 0.02 0.02) = 0.302% QD1 LEU 104 - HG13 ILE 119 10.69 +/- 0.62 0.070% * 0.9686% (1.00 0.02 0.02) = 0.001% QD1 LEU 73 - HG13 ILE 119 14.92 +/- 0.77 0.010% * 0.5484% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 20.11 +/- 1.85 0.002% * 0.8941% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 20.88 +/- 2.54 0.001% * 0.7033% (0.73 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 18.46 +/- 1.25 0.003% * 0.1494% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 2 structures by 0.28 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 8.89 +/- 0.80 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.52 A violated in 20 structures by 5.37 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 20.2: QD PHE 59 - HG13 ILE 119 2.94 +/- 0.77 99.994% * 98.1024% (0.95 3.00 20.17) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 18.75 +/- 1.33 0.003% * 0.6668% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 21.37 +/- 1.03 0.001% * 0.6536% (0.95 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 21.01 +/- 0.98 0.001% * 0.5771% (0.84 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.95, residual support = 251.9: HN ILE 119 - HG13 ILE 119 3.57 +/- 0.77 99.987% * 99.1788% (0.80 6.95 251.88) = 100.000% kept HN SER 37 - HG13 ILE 119 22.41 +/- 1.06 0.003% * 0.3556% (1.00 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 18.47 +/- 0.88 0.009% * 0.1216% (0.34 0.02 0.02) = 0.000% HN ILE 89 - HG13 ILE 119 26.20 +/- 1.22 0.001% * 0.3440% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.14 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.58, residual support = 20.2: QD PHE 59 - HG12 ILE 119 2.44 +/- 0.58 99.998% * 98.9206% (0.84 3.58 20.17) = 100.000% kept HD1 TRP 27 - HG12 ILE 119 21.43 +/- 1.11 0.000% * 0.5529% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - HG12 ILE 119 19.16 +/- 1.26 0.001% * 0.3222% (0.49 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 20.24 +/- 1.00 0.001% * 0.2043% (0.31 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.05 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.64, residual support = 251.9: HN ILE 119 - HG12 ILE 119 2.94 +/- 0.47 99.996% * 99.2523% (0.80 7.64 251.88) = 100.000% kept HN CYS 21 - HG12 ILE 119 18.69 +/- 0.84 0.002% * 0.1107% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 23.03 +/- 1.20 0.001% * 0.3238% (1.00 0.02 0.02) = 0.000% HN ILE 89 - HG12 ILE 119 25.50 +/- 0.98 0.000% * 0.3132% (0.97 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.04 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 8.44 +/- 0.48 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 3.00 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.396, support = 4.59, residual support = 9.94: QD2 LEU 115 - QD1 ILE 119 2.08 +/- 0.78 90.051% * 88.7633% (0.40 1.00 4.60 9.95) = 99.819% kept T QD1 LEU 63 - QD1 ILE 119 3.98 +/- 0.61 9.926% * 1.4488% (0.15 10.00 0.02 0.02) = 0.180% T QD1 LEU 104 - QD1 ILE 119 10.27 +/- 0.44 0.017% * 6.4497% (0.66 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QD1 ILE 119 13.09 +/- 0.46 0.003% * 1.4488% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 15.23 +/- 0.78 0.001% * 0.5316% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 17.67 +/- 1.79 0.001% * 0.9369% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 16.98 +/- 1.24 0.001% * 0.4210% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 3 structures by 0.21 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 4.0, residual support = 14.4: T HA GLN 116 - QD1 ILE 119 2.88 +/- 0.51 99.902% * 99.4587% (0.51 10.00 4.00 14.38) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 12.75 +/- 0.62 0.025% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 12.39 +/- 0.59 0.029% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 11.71 +/- 0.55 0.040% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 19.51 +/- 0.70 0.002% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 20.78 +/- 0.62 0.001% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 22.03 +/- 0.47 0.001% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.10 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.847, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 7.90 +/- 0.85 56.566% * 81.6578% (0.96 10.00 0.02 0.02) = 85.289% kept T QD PHE 72 - QD1 ILE 119 8.26 +/- 0.45 43.434% * 18.3422% (0.21 10.00 0.02 0.02) = 14.711% kept Distance limit 3.23 A violated in 20 structures by 3.90 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 5.75 +/- 0.53 74.470% * 23.3518% (0.47 0.02 0.02) = 69.807% kept QE PHE 72 - QD1 ILE 119 7.01 +/- 0.53 25.027% * 29.0981% (0.59 0.02 0.02) = 29.233% kept HN ALA 47 - QD1 ILE 119 13.30 +/- 0.47 0.503% * 47.5501% (0.96 0.02 0.02) = 0.960% Distance limit 3.28 A violated in 20 structures by 2.17 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.805, support = 1.16, residual support = 9.21: HN HIS 122 - QD1 ILE 119 6.52 +/- 0.27 4.379% * 97.8555% (0.87 1.31 7.82) = 88.744% kept HN PHE 59 - QD1 ILE 119 3.81 +/- 0.26 95.620% * 0.5684% (0.33 0.02 20.17) = 11.256% kept HH2 TRP 87 - QD1 ILE 119 24.20 +/- 2.39 0.002% * 1.5762% (0.91 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 3 structures by 0.36 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.95, residual support = 251.9: HN ILE 119 - QD1 ILE 119 3.82 +/- 0.17 99.964% * 99.2796% (0.95 6.95 251.88) = 100.000% kept HN CYS 21 - QD1 ILE 119 15.66 +/- 0.42 0.022% * 0.2435% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 19.99 +/- 0.68 0.005% * 0.1885% (0.62 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 21.67 +/- 0.61 0.003% * 0.2435% (0.81 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 19.94 +/- 0.61 0.005% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.27 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.53, residual support = 31.4: T QD1 LEU 123 - HA ALA 120 2.75 +/- 0.63 99.644% * 99.1996% (0.45 10.00 5.53 31.37) = 99.999% kept HB3 LEU 63 - HA ALA 120 9.12 +/- 1.22 0.180% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 9.59 +/- 0.66 0.114% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 10.76 +/- 0.57 0.046% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 15.23 +/- 1.36 0.007% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.19 +/- 0.19 0.004% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 16.29 +/- 0.69 0.004% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.06 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 5.07, residual support = 20.5: HN LEU 123 - HA ALA 120 2.70 +/- 0.26 40.003% * 52.0339% (0.80 5.91 31.37) = 61.282% kept HN ALA 124 - HA ALA 120 3.09 +/- 0.71 26.546% * 40.8431% (0.98 3.79 1.55) = 31.920% kept O HN ALA 120 - HA ALA 120 2.81 +/- 0.03 33.451% * 6.9029% (0.18 3.58 11.13) = 6.798% kept HE21 GLN 17 - HA ALA 120 21.46 +/- 1.07 0.000% * 0.2201% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.39, residual support = 320.4: O HN LYS+ 121 - HA LYS+ 121 2.72 +/- 0.04 99.996% * 99.2835% (0.45 6.39 320.43) = 100.000% kept HN LYS+ 121 - HA LYS+ 65 15.03 +/- 0.66 0.004% * 0.0195% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 121 27.86 +/- 1.33 0.000% * 0.6559% (0.95 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 25.89 +/- 0.97 0.000% * 0.0412% (0.06 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.867, support = 3.14, residual support = 10.5: HA THR 118 - HB2 LYS+ 121 2.00 +/- 0.16 99.298% * 97.4985% (0.87 3.14 10.52) = 99.995% kept HA ILE 119 - HB2 LYS+ 121 4.68 +/- 0.14 0.701% * 0.6904% (0.97 0.02 0.59) = 0.005% HA2 GLY 109 - HB2 LYS+ 121 15.48 +/- 0.49 0.001% * 0.4050% (0.57 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 21.12 +/- 0.27 0.000% * 0.1989% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 26.61 +/- 1.62 0.000% * 0.5467% (0.76 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 27.38 +/- 0.45 0.000% * 0.6604% (0.92 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 2.85, residual support = 10.4: T HA THR 118 - HB3 LYS+ 121 3.34 +/- 0.30 95.277% * 86.4562% (0.72 10.00 2.87 10.52) = 99.245% kept HA ILE 119 - HB3 LYS+ 121 5.76 +/- 0.40 4.713% * 13.2915% (0.81 1.00 2.76 0.59) = 0.755% HA2 GLY 109 - HB3 LYS+ 121 16.41 +/- 0.56 0.007% * 0.0564% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.31 +/- 0.76 0.002% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 27.06 +/- 1.68 0.000% * 0.0762% (0.64 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 28.34 +/- 0.47 0.000% * 0.0920% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.45, residual support = 320.4: O HN LYS+ 121 - HB3 LYS+ 121 3.24 +/- 0.16 100.000% * 99.8704% (0.75 6.45 320.43) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 25.99 +/- 1.22 0.000% * 0.1296% (0.31 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.11 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.47, residual support = 50.5: HN HIS 122 - HB3 LYS+ 121 3.66 +/- 0.29 99.953% * 99.5584% (0.75 6.47 50.45) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.26 +/- 0.49 0.047% * 0.1170% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 28.10 +/- 4.32 0.001% * 0.3246% (0.79 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.10 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.45, residual support = 50.4: HN HIS 122 - HB2 LYS+ 121 3.40 +/- 0.31 98.950% * 99.2429% (0.41 7.45 50.45) = 99.998% kept QD PHE 59 - HB2 LYS+ 121 7.39 +/- 0.31 1.047% * 0.2209% (0.34 0.02 0.02) = 0.002% HD1 TRP 27 - HB2 LYS+ 121 21.34 +/- 0.89 0.002% * 0.2209% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 LYS+ 121 27.93 +/- 4.25 0.000% * 0.3152% (0.49 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.02 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.82, residual support = 320.4: O HN LYS+ 121 - HB2 LYS+ 121 2.05 +/- 0.04 100.000% * 99.7252% (0.92 6.82 320.43) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 25.08 +/- 1.30 0.000% * 0.2748% (0.87 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.41, support = 0.748, residual support = 1.45: QD2 LEU 67 - HB2 HIS 122 3.26 +/- 2.24 81.722% * 92.1435% (0.41 0.75 1.46) = 99.699% kept QD1 LEU 40 - HB2 HIS 122 4.83 +/- 1.17 17.665% * 1.1828% (0.20 0.02 0.02) = 0.277% QG2 ILE 119 - HB2 HIS 122 6.20 +/- 0.56 0.572% * 3.1446% (0.53 0.02 7.82) = 0.024% QD1 ILE 103 - HB2 HIS 122 12.70 +/- 1.43 0.019% * 2.0388% (0.34 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 HIS 122 11.20 +/- 0.57 0.021% * 1.4903% (0.25 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 3 structures by 0.76 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 0.02, residual support = 0.02: QD1 LEU 104 - HB2 HIS 122 6.20 +/- 0.92 45.547% * 20.0916% (0.69 0.02 0.02) = 76.831% kept QD1 LEU 63 - HB2 HIS 122 6.12 +/- 0.56 50.158% * 4.5130% (0.15 0.02 0.02) = 19.005% kept QD2 LEU 115 - HB2 HIS 122 9.54 +/- 0.72 3.884% * 12.0248% (0.41 0.02 0.02) = 3.922% kept QD1 LEU 73 - HB2 HIS 122 14.05 +/- 0.64 0.340% * 4.5130% (0.15 0.02 0.02) = 0.129% QG1 VAL 83 - HB2 HIS 122 22.69 +/- 2.90 0.021% * 29.1845% (1.00 0.02 0.02) = 0.053% QG2 ILE 89 - HB2 HIS 122 22.05 +/- 1.14 0.022% * 16.5597% (0.57 0.02 0.02) = 0.030% QD2 LEU 80 - HB2 HIS 122 21.57 +/- 2.27 0.027% * 13.1134% (0.45 0.02 0.02) = 0.030% Distance limit 3.98 A violated in 17 structures by 1.35 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.8, residual support = 73.5: O HD2 HIS 122 - HB2 HIS 122 3.92 +/- 0.06 99.856% * 99.0695% (1.00 3.80 73.46) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.55 +/- 1.01 0.107% * 0.5204% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 15.51 +/- 0.66 0.027% * 0.1957% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.57 +/- 1.17 0.010% * 0.2144% (0.41 0.02 0.02) = 0.000% Distance limit 4.11 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 = 5.95, residual support = 73.5: O HN HIS 122 - HB2 HIS 122 3.66 +/- 0.11 99.285% * 99.0536% (0.41 5.95 73.46) = 99.998% kept QD PHE 59 - HB2 HIS 122 8.69 +/- 0.87 0.711% * 0.2762% (0.34 0.02 0.02) = 0.002% HD1 TRP 27 - HB2 HIS 122 20.52 +/- 1.14 0.004% * 0.2762% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 HIS 122 31.30 +/- 3.65 0.000% * 0.3941% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.03 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 73.5: O HD2 HIS 122 - HB3 HIS 122 2.85 +/- 0.07 99.957% * 99.1050% (1.00 3.95 73.46) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 11.14 +/- 1.26 0.037% * 0.5005% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.95 +/- 0.64 0.005% * 0.1883% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.13 +/- 1.12 0.001% * 0.2062% (0.41 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 6.09, residual support = 73.5: O HN HIS 122 - HB3 HIS 122 2.59 +/- 0.22 99.986% * 99.5306% (0.90 6.09 73.46) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.51 +/- 0.89 0.014% * 0.1244% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 30.53 +/- 3.67 0.000% * 0.3450% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 0.722, residual support = 1.4: QD2 LEU 67 - HB3 HIS 122 3.95 +/- 2.25 71.576% * 83.2783% (0.41 1.00 0.75 1.46) = 96.220% kept T QD1 LEU 40 - HB3 HIS 122 5.41 +/- 1.22 19.567% * 10.6901% (0.20 10.00 0.02 0.02) = 3.377% kept QG2 ILE 119 - HB3 HIS 122 5.02 +/- 0.91 8.728% * 2.8420% (0.53 1.00 0.02 7.82) = 0.400% QD1 ILE 103 - HB3 HIS 122 12.52 +/- 1.61 0.087% * 1.8426% (0.34 1.00 0.02 0.02) = 0.003% QD2 LEU 71 - HB3 HIS 122 11.89 +/- 0.55 0.042% * 1.3470% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 0 structures by 0.07 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.31, residual support = 31.4: HA ALA 120 - HG LEU 123 2.84 +/- 0.85 98.886% * 95.1318% (0.68 1.00 3.31 31.37) = 99.995% kept HA LYS+ 121 - HG LEU 123 6.99 +/- 0.49 0.819% * 0.3986% (0.47 1.00 0.02 2.29) = 0.003% HA LYS+ 65 - HG LEU 123 11.56 +/- 1.02 0.108% * 0.4847% (0.57 1.00 0.02 0.02) = 0.001% QB SER 117 - HG LEU 123 9.36 +/- 0.80 0.162% * 0.1980% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 15.50 +/- 1.23 0.019% * 0.5205% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 22.94 +/- 1.16 0.001% * 1.4471% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 19.92 +/- 1.27 0.003% * 0.4435% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 25.57 +/- 1.09 0.001% * 0.5034% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 23.80 +/- 1.12 0.001% * 0.3520% (0.42 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 31.79 +/- 1.26 0.000% * 0.5205% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.02 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.92, residual support = 204.2: HN LEU 123 - HG LEU 123 3.40 +/- 0.22 99.996% * 99.5624% (0.36 5.92 204.24) = 100.000% kept HE21 GLN 17 - HG LEU 123 19.35 +/- 1.41 0.003% * 0.1265% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 27.49 +/- 1.74 0.000% * 0.3111% (0.33 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.5, residual support = 31.4: HA ALA 120 - HB3 LEU 123 3.55 +/- 0.20 98.106% * 96.5743% (0.99 3.50 31.37) = 99.993% kept HA LYS+ 121 - HB3 LEU 123 7.13 +/- 0.40 1.665% * 0.3830% (0.69 0.02 2.29) = 0.007% QB SER 117 - HB3 LEU 123 10.32 +/- 0.24 0.169% * 0.1902% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 13.01 +/- 1.02 0.046% * 0.4657% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 16.54 +/- 1.15 0.011% * 0.5000% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 22.11 +/- 1.00 0.002% * 0.4261% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.72 +/- 1.01 0.000% * 0.4836% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 26.14 +/- 1.05 0.001% * 0.3382% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.32 +/- 1.07 0.001% * 0.1390% (0.25 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 33.76 +/- 1.21 0.000% * 0.5000% (0.90 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 5.07, residual support = 97.3: HN ALA 124 - HB3 LEU 123 2.91 +/- 0.39 76.695% * 28.2379% (0.57 4.21 14.91) = 56.483% kept O HN LEU 123 - HB3 LEU 123 3.61 +/- 0.07 23.304% * 71.5995% (0.98 6.17 204.24) = 43.517% kept HE21 GLN 17 - HB3 LEU 123 20.74 +/- 1.29 0.001% * 0.1626% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.69, residual support = 31.4: HA ALA 120 - HB2 LEU 123 1.98 +/- 0.34 99.668% * 90.2128% (0.99 1.00 3.69 31.37) = 99.988% kept T HA LYS+ 121 - HB2 LEU 123 5.63 +/- 0.40 0.310% * 3.3879% (0.69 10.00 0.02 2.29) = 0.012% T HA LYS+ 65 - HB2 LEU 123 13.41 +/- 0.82 0.002% * 4.1196% (0.84 10.00 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 123 8.86 +/- 0.29 0.020% * 0.1682% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 16.99 +/- 0.93 0.001% * 0.4423% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.81 +/- 0.88 0.000% * 0.3769% (0.76 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 26.94 +/- 0.90 0.000% * 0.4278% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 25.31 +/- 0.93 0.000% * 0.2991% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.31 +/- 0.99 0.000% * 0.1230% (0.25 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 32.66 +/- 1.23 0.000% * 0.4423% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.789, support = 5.53, residual support = 117.0: O HN LEU 123 - HB2 LEU 123 2.43 +/- 0.11 32.881% * 70.3630% (0.98 6.33 204.24) = 53.901% kept HN ALA 124 - HB2 LEU 123 2.16 +/- 0.24 67.119% * 29.4812% (0.57 4.59 14.91) = 46.099% kept HE21 GLN 17 - HB2 LEU 123 21.09 +/- 1.08 0.000% * 0.1558% (0.69 0.02 0.02) = 0.000% Distance limit 3.13 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 = 5.53, residual support = 31.4: T HA ALA 120 - QD1 LEU 123 2.75 +/- 0.63 96.731% * 98.4994% (0.57 10.00 5.53 31.37) = 99.998% kept HA LYS+ 121 - QD1 LEU 123 5.39 +/- 0.27 2.966% * 0.0344% (0.20 1.00 0.02 2.29) = 0.001% HA LYS+ 65 - QD1 LEU 123 8.92 +/- 1.26 0.254% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 11.96 +/- 1.35 0.037% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.88 +/- 1.04 0.001% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 16.01 +/- 0.87 0.006% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 18.96 +/- 0.82 0.002% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 19.82 +/- 1.38 0.002% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 20.95 +/- 0.92 0.001% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 26.01 +/- 1.07 0.000% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 19.80 +/- 0.78 0.001% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 28.06 +/- 0.77 0.000% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.06 A, kept. Peak 3354 (7.46, 1.35, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 2.1, residual support = 10.3: O HN ALA 124 - QB ALA 124 2.41 +/- 0.32 95.196% * 29.8692% (0.57 2.02 9.77) = 89.455% kept HN LEU 123 - QB ALA 124 4.39 +/- 0.49 4.804% * 69.7726% (0.98 2.73 14.91) = 10.545% kept HE21 GLN 17 - QB ALA 124 20.39 +/- 1.50 0.000% * 0.3582% (0.69 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.974, support = 1.93, residual support = 9.95: O HN ALA 124 - HA ALA 124 2.73 +/- 0.26 96.772% * 45.9111% (0.98 1.90 9.77) = 96.495% kept HN LEU 123 - HA ALA 124 4.98 +/- 0.31 3.025% * 53.3417% (0.80 2.71 14.91) = 3.505% kept HN ALA 120 - HA ALA 124 7.84 +/- 0.91 0.196% * 0.0862% (0.18 0.02 1.55) = 0.000% HE21 GLN 17 - HA ALA 34 15.39 +/- 1.54 0.004% * 0.0570% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 23.66 +/- 1.83 0.000% * 0.4924% (1.00 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 18.29 +/- 1.00 0.001% * 0.0457% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 20.51 +/- 1.26 0.001% * 0.0559% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 20.92 +/- 0.66 0.001% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.834, support = 5.97, residual support = 168.7: O HN LEU 123 - HA LEU 123 2.87 +/- 0.14 79.238% * 52.4699% (0.80 6.28 204.24) = 81.227% kept O HN ALA 124 - HA LEU 123 3.61 +/- 0.04 20.321% * 47.2849% (0.98 4.62 14.91) = 18.772% kept HN ALA 120 - HA LEU 123 6.93 +/- 0.57 0.440% * 0.0365% (0.18 0.02 31.37) = 0.000% HE21 GLN 17 - HA LEU 123 19.51 +/- 1.13 0.001% * 0.2087% (1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 14.53 +/- 1.12 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.20 A violated in 20 structures by 11.33 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.97, residual support = 22.3: O HN ILE 103 - HA LYS+ 102 2.26 +/- 0.11 99.999% * 99.1172% (0.69 5.97 22.33) = 100.000% kept HN SER 82 - HA LYS+ 102 25.98 +/- 3.60 0.000% * 0.3323% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.10 +/- 0.14 0.000% * 0.0655% (0.14 0.02 0.02) = 0.000% HN GLN 90 - HA LYS+ 102 27.26 +/- 0.88 0.000% * 0.4196% (0.87 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 20.09 +/- 1.10 0.000% * 0.0655% (0.14 0.02 0.02) = 0.000% Distance limit 2.70 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 = 14.4: O HN PHE 95 - HA THR 94 2.20 +/- 0.05 100.000% *100.0000% (0.73 3.16 14.42) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.53, residual support = 84.1: O HN LEU 80 - HB2 LEU 80 3.26 +/- 0.18 99.983% * 99.2121% (1.00 5.53 84.07) = 100.000% kept HN CYS 53 - HB2 LEU 80 15.34 +/- 0.85 0.010% * 0.3405% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB2 LEU 80 21.01 +/- 3.39 0.002% * 0.3473% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 19.05 +/- 3.53 0.004% * 0.1001% (0.28 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.02 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.99, residual support = 84.1: O HN LEU 80 - HB3 LEU 80 2.31 +/- 0.37 99.996% * 99.2730% (1.00 5.99 84.07) = 100.000% kept HN CYS 53 - HB3 LEU 80 14.70 +/- 0.89 0.002% * 0.3142% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB3 LEU 80 20.01 +/- 3.12 0.000% * 0.3205% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 18.18 +/- 3.19 0.001% * 0.0923% (0.28 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.28, residual support = 84.1: O HA LEU 80 - HB3 LEU 80 2.83 +/- 0.14 98.426% * 98.8357% (0.98 5.28 84.07) = 99.996% kept HA ASP- 78 - HB3 LEU 80 6.23 +/- 0.49 1.030% * 0.2317% (0.61 0.02 5.68) = 0.002% HA THR 23 - HB3 LEU 80 7.82 +/- 2.04 0.450% * 0.3427% (0.90 0.02 0.02) = 0.002% HB THR 23 - HB3 LEU 80 9.47 +/- 1.32 0.092% * 0.3427% (0.90 0.02 0.02) = 0.000% HA ASP- 105 - HB3 LEU 80 21.27 +/- 3.28 0.001% * 0.2472% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.531, support = 4.26, residual support = 84.1: O QD2 LEU 80 - HB3 LEU 80 2.56 +/- 0.22 74.816% * 65.6886% (0.57 1.00 4.23 84.07) = 91.837% kept O QD1 LEU 80 - HB3 LEU 80 3.10 +/- 0.30 25.148% * 17.3643% (0.14 1.00 4.67 84.07) = 8.160% kept T QD1 LEU 73 - HB3 LEU 80 10.36 +/- 2.36 0.026% * 5.0674% (0.92 10.00 0.02 0.02) = 0.002% T QD1 LEU 63 - HB3 LEU 80 16.07 +/- 2.02 0.001% * 5.0674% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 18.30 +/- 2.13 0.001% * 4.3956% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 13.87 +/- 2.71 0.004% * 0.1369% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 21.00 +/- 2.70 0.000% * 1.8725% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 14.08 +/- 3.01 0.004% * 0.0743% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 18.12 +/- 1.74 0.001% * 0.3330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.634, support = 5.1, residual support = 84.1: O HA LEU 80 - HG LEU 80 3.66 +/- 0.16 95.765% * 96.5069% (0.63 5.10 84.07) = 99.987% kept HA THR 23 - HG LEU 80 7.98 +/- 2.57 2.160% * 0.3463% (0.58 0.02 0.02) = 0.008% HB THR 23 - HG LEU 80 9.31 +/- 1.71 0.602% * 0.3463% (0.58 0.02 0.02) = 0.002% HA ASP- 78 - HG LEU 80 8.31 +/- 0.38 0.788% * 0.2342% (0.39 0.02 5.68) = 0.002% HA ASP- 105 - HG LEU 40 10.30 +/- 0.45 0.208% * 0.1880% (0.31 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 10.64 +/- 1.09 0.208% * 0.1374% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 11.62 +/- 0.93 0.113% * 0.1374% (0.23 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.53 +/- 0.34 0.039% * 0.1179% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 15.13 +/- 2.11 0.025% * 0.1502% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 14.14 +/- 0.43 0.030% * 0.1179% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.22 +/- 1.25 0.021% * 0.0991% (0.17 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.93 +/- 4.35 0.005% * 0.2498% (0.42 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 20.06 +/- 1.66 0.004% * 0.2606% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 16.73 +/- 0.80 0.011% * 0.0930% (0.16 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 20.99 +/- 1.38 0.003% * 0.2606% (0.44 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 18.84 +/- 1.21 0.006% * 0.1288% (0.22 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 23.48 +/- 2.29 0.002% * 0.2848% (0.48 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 19.98 +/- 1.42 0.004% * 0.0850% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.97 +/- 0.52 0.004% * 0.0797% (0.13 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.52 +/- 1.06 0.001% * 0.1762% (0.30 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.177, support = 4.55, residual support = 153.4: HN LEU 73 - HG LEU 73 3.17 +/- 0.54 44.559% * 42.4811% (0.20 4.42 162.82) = 75.865% kept HN ILE 19 - HG12 ILE 19 3.08 +/- 0.56 43.772% * 10.0219% (0.03 6.02 169.56) = 17.582% kept HN VAL 42 - HG LEU 40 5.27 +/- 1.24 3.538% * 41.9769% (0.37 2.30 1.33) = 5.952% kept HN VAL 42 - HG LEU 73 4.59 +/- 1.10 6.361% * 2.3272% (0.20 0.24 2.51) = 0.593% HN LEU 73 - HG12 ILE 19 6.49 +/- 1.29 0.636% * 0.1649% (0.17 0.02 4.11) = 0.004% HN ILE 19 - HG LEU 73 5.84 +/- 0.40 0.880% * 0.0388% (0.04 0.02 4.11) = 0.001% HN VAL 42 - HG12 ILE 19 8.23 +/- 1.53 0.146% * 0.1649% (0.17 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 40 9.23 +/- 1.13 0.061% * 0.3647% (0.37 0.02 0.02) = 0.001% HN LYS+ 106 - HG LEU 40 11.23 +/- 0.40 0.016% * 0.3986% (0.41 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 13.99 +/- 3.12 0.008% * 0.4846% (0.49 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 16.56 +/- 3.76 0.003% * 0.4846% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.60 +/- 1.21 0.014% * 0.0736% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 14.76 +/- 1.20 0.004% * 0.2102% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.48 +/- 4.17 0.001% * 0.5297% (0.54 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 16.39 +/- 2.16 0.002% * 0.0978% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 19.60 +/- 1.38 0.001% * 0.1803% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 6.2, residual support = 178.1: O T HA LYS+ 99 - HB3 LYS+ 99 2.65 +/- 0.25 95.001% * 97.7927% (0.76 10.00 6.20 178.14) = 99.996% kept HA LEU 40 - HB3 LYS+ 99 4.55 +/- 0.51 4.940% * 0.0828% (0.65 1.00 0.02 16.22) = 0.004% HA ASN 35 - HB3 LYS+ 99 10.26 +/- 1.09 0.044% * 0.1148% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 12.25 +/- 1.24 0.011% * 0.1254% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 19.17 +/- 0.88 0.001% * 1.1812% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.31 +/- 0.71 0.001% * 0.5261% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 16.66 +/- 1.13 0.002% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.10 +/- 1.01 0.001% * 0.0623% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 21.81 +/- 1.27 0.000% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.84, residual support = 178.1: O HN LYS+ 99 - HB3 LYS+ 99 2.80 +/- 0.18 94.116% * 97.3457% (0.31 3.84 178.14) = 99.973% kept HE1 HIS 122 - HB3 LYS+ 99 6.39 +/- 2.44 5.861% * 0.4100% (0.25 0.02 0.02) = 0.026% HN ASN 35 - HB3 LYS+ 99 11.78 +/- 0.82 0.021% * 1.3735% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - HB3 LYS+ 99 20.78 +/- 1.15 0.001% * 0.2537% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 25.01 +/- 2.13 0.000% * 0.6171% (0.38 0.02 0.02) = 0.000% Distance limit 3.89 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 = 1.48, residual support = 17.6: T QD1 LEU 104 - HB3 LYS+ 99 2.10 +/- 0.28 99.998% * 96.9335% (0.41 10.00 1.48 17.60) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 21.68 +/- 1.00 0.000% * 2.6569% (0.84 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 13.90 +/- 0.80 0.001% * 0.0629% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 20.54 +/- 3.41 0.000% * 0.2759% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 20.05 +/- 2.81 0.000% * 0.0708% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 2.26, residual support = 16.2: T QD2 LEU 40 - HB3 LYS+ 99 2.65 +/- 0.67 99.028% * 99.6071% (0.76 10.00 2.26 16.22) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 7.13 +/- 0.21 0.650% * 0.0791% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 7.94 +/- 1.88 0.307% * 0.0946% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 13.32 +/- 0.80 0.011% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 18.94 +/- 0.97 0.002% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 20.53 +/- 0.68 0.001% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.78, residual support = 178.1: O HG2 LYS+ 99 - HB3 LYS+ 99 2.73 +/- 0.23 99.932% * 98.1538% (0.97 5.78 178.14) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 11.65 +/- 0.77 0.020% * 0.3511% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 12.92 +/- 1.00 0.012% * 0.1447% (0.41 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 11.61 +/- 1.01 0.024% * 0.0696% (0.20 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 14.17 +/- 0.86 0.007% * 0.2417% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.91 +/- 0.93 0.003% * 0.1086% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.34 +/- 0.54 0.001% * 0.1713% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 20.24 +/- 1.02 0.001% * 0.2689% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 24.06 +/- 3.07 0.000% * 0.1851% (0.53 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 27.68 +/- 0.94 0.000% * 0.3052% (0.87 0.02 0.02) = 0.000% Distance limit 3.17 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 = 178.1: O T HB2 LYS+ 99 - HA LYS+ 99 2.87 +/- 0.25 99.967% * 99.7492% (0.99 10.00 7.00 178.14) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.34 +/- 0.57 0.030% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 17.75 +/- 0.95 0.002% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 26.64 +/- 1.32 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 5.26, residual support = 186.0: O T QD LYS+ 99 - HG3 LYS+ 99 2.37 +/- 0.17 56.919% * 35.0450% (0.34 10.00 5.27 178.14) = 59.655% kept O T HB ILE 89 - HG12 ILE 89 2.77 +/- 0.14 22.807% * 34.8024% (0.34 10.00 5.15 211.07) = 23.738% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.87 +/- 0.21 20.240% * 27.4362% (0.99 1.00 5.39 178.14) = 16.607% kept T QD LYS+ 99 - HG3 LYS+ 38 9.64 +/- 1.24 0.020% * 0.0366% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 13.16 +/- 0.56 0.002% * 0.3171% (0.31 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 17.39 +/- 0.68 0.000% * 0.9719% (0.95 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG12 ILE 89 16.54 +/- 2.06 0.001% * 0.1286% (0.13 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 11.09 +/- 1.14 0.007% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 15.53 +/- 0.97 0.001% * 0.0394% (0.38 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 29.16 +/- 1.69 0.000% * 0.8581% (0.84 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 21.99 +/- 2.09 0.000% * 0.1014% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 16.49 +/- 1.19 0.001% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 18.46 +/- 1.04 0.000% * 0.0331% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 27.24 +/- 1.62 0.000% * 0.1421% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 16.27 +/- 2.60 0.001% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 19.56 +/- 1.06 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 28.33 +/- 1.74 0.000% * 0.0413% (0.40 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 31.40 +/- 2.67 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 178.1: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.48 +/- 0.22 99.898% * 97.9462% (0.99 10.00 6.44 178.14) = 100.000% kept T HB VAL 43 - HG3 LYS+ 99 14.09 +/- 1.05 0.005% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 9.31 +/- 1.27 0.060% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.95 +/- 1.12 0.023% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% T HB VAL 43 - HG12 ILE 89 17.42 +/- 1.57 0.001% * 0.3791% (0.38 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 18.32 +/- 4.18 0.010% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 19.20 +/- 1.40 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 16.40 +/- 1.85 0.003% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 28.61 +/- 1.95 0.000% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 29.12 +/- 1.53 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 29.47 +/- 0.79 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 29.45 +/- 2.65 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.03 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.56, residual support = 123.2: * O HA GLN 116 - HG3 GLN 116 3.32 +/- 0.17 99.993% * 98.2957% (1.00 5.56 123.16) = 100.000% kept HA VAL 70 - HG3 GLN 116 20.47 +/- 0.61 0.002% * 0.3535% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 19.86 +/- 0.73 0.002% * 0.2428% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 21.40 +/- 0.88 0.001% * 0.0700% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.17 +/- 0.73 0.001% * 0.0881% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 30.36 +/- 0.74 0.000% * 0.3066% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 28.97 +/- 0.84 0.000% * 0.1721% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 31.43 +/- 0.55 0.000% * 0.2567% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 31.00 +/- 1.13 0.000% * 0.2144% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.08, residual support = 123.2: O HB2 GLN 116 - HG3 GLN 116 2.28 +/- 0.04 99.952% * 98.9402% (0.98 6.08 123.16) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 8.33 +/- 0.68 0.047% * 0.1490% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 15.24 +/- 0.58 0.001% * 0.2980% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 25.41 +/- 0.73 0.000% * 0.3323% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 24.68 +/- 0.47 0.000% * 0.1881% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 28.67 +/- 0.80 0.000% * 0.0924% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.14, residual support = 103.0: QD2 LEU 115 - HG3 GLN 116 3.89 +/- 0.21 98.574% * 98.8253% (0.97 7.14 103.00) = 99.998% kept QD1 LEU 63 - HG3 GLN 116 9.20 +/- 0.63 0.658% * 0.1971% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.37 +/- 1.05 0.723% * 0.0443% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 15.10 +/- 0.52 0.033% * 0.2812% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 19.74 +/- 0.70 0.006% * 0.1971% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.05 +/- 1.28 0.003% * 0.2812% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 22.95 +/- 2.06 0.003% * 0.1740% (0.61 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 1 structures by 0.19 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.47, residual support = 123.2: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.0866% (0.98 1.00 6.47 123.16) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 12.31 +/- 0.35 0.001% * 0.2954% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 32.85 +/- 0.82 0.000% * 0.6180% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 4.07, residual support = 123.2: O HE21 GLN 116 - HG3 GLN 116 3.53 +/- 0.07 98.385% * 98.4544% (0.69 4.07 123.16) = 99.996% kept HN ALA 120 - HG3 GLN 116 7.26 +/- 0.55 1.490% * 0.2176% (0.31 0.02 0.36) = 0.003% HN ALA 57 - HG3 GLN 116 10.90 +/- 0.62 0.124% * 0.5388% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 26.72 +/- 1.27 0.001% * 0.6804% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 30.21 +/- 1.58 0.000% * 0.1088% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 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 = 7.71, residual support = 123.1: HN GLN 116 - HG3 GLN 116 3.63 +/- 0.18 95.106% * 99.0064% (0.69 7.71 123.16) = 99.989% kept HN THR 118 - HG3 GLN 116 6.88 +/- 0.52 2.247% * 0.3449% (0.92 0.02 0.02) = 0.008% HN GLU- 114 - HG3 GLN 116 6.85 +/- 0.65 2.470% * 0.0932% (0.25 0.02 0.37) = 0.002% HN PHE 60 - HG3 GLN 116 10.51 +/- 0.43 0.176% * 0.3736% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 26.42 +/- 1.12 0.001% * 0.1819% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.61, residual support = 181.5: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.760% * 88.2996% (1.00 10.00 6.62 178.14) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.760% * 8.9120% (0.10 10.00 6.47 214.51) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.49 +/- 0.15 0.179% * 0.0247% (0.28 1.00 0.02 5.44) = 0.000% QB ALA 84 - HG12 ILE 89 4.22 +/- 0.22 0.276% * 0.0063% (0.07 1.00 0.02 14.46) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 10.07 +/- 1.11 0.002% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 9.21 +/- 1.16 0.004% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.21 +/- 1.29 0.010% * 0.0221% (0.25 1.00 0.02 15.89) = 0.000% QG2 THR 77 - HG12 ILE 89 8.34 +/- 0.71 0.005% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.78 +/- 0.88 0.002% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 16.65 +/- 1.86 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.07 +/- 1.34 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 14.55 +/- 1.33 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.21 +/- 0.62 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 22.54 +/- 0.89 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 11.83 +/- 0.78 0.001% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.48 +/- 0.93 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 12.24 +/- 1.91 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 13.90 +/- 0.96 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 17.95 +/- 0.85 0.000% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.92 +/- 0.58 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 25.72 +/- 3.26 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 18.93 +/- 2.72 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 23.67 +/- 1.88 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.59 +/- 0.73 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 20.21 +/- 2.83 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 24.23 +/- 0.98 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 29.46 +/- 1.10 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 18.90 +/- 1.56 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 22.85 +/- 2.37 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 25.39 +/- 1.36 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 30.36 +/- 1.74 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 21.97 +/- 1.79 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 26.20 +/- 4.12 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 33.72 +/- 2.15 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 28.63 +/- 1.44 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 29.01 +/- 1.66 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 31.51 +/- 2.00 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 26.06 +/- 2.28 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 26.60 +/- 2.33 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1783 with multiple volume contributions : 448 eliminated by violation filter : 158 Peaks: selected : 2700 without assignment : 172 with assignment : 2528 with unique assignment : 2037 with multiple assignment : 491 with reference assignment : 1605 with identical reference assignment : 1283 with compatible reference assignment : 310 with incompatible reference assignment : 8 with additional reference assignment : 4 with additional assignment : 927 Atoms with eliminated volume contribution > 2.5: QG1 VAL 18 3.0 QG2 VAL 18 3.0 HA HIS 22 3.0 QB LYS+ 33 2.7 QD2 LEU 40 4.0 QD PHE 45 6.0 HD2 PRO 52 4.0 QG2 ILE 56 3.0 QD1 ILE 56 3.1 QD PHE 59 5.4 QD PHE 60 4.6 HN LYS+ 65 6.0 HZ PHE 72 3.0 HA LEU 73 3.0 QG LYS+ 81 2.7 QB ALA 84 3.0 QG2 ILE 89 6.0 QD1 ILE 89 4.6 HB THR 94 3.1 QE PHE 95 2.7 HB3 MET 96 2.9 HA LYS+ 106 3.0 QG1 VAL 107 4.1 QG2 VAL 108 3.8 HA THR 118 5.0 QD1 ILE 119 3.0 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 = 3.92, residual support = 71.0: T HA PHE 60 - QD PHE 60 2.93 +/- 0.30 99.674% * 98.3426% (0.87 10.00 3.92 70.98) = 99.999% kept T QB SER 117 - QD PHE 60 11.03 +/- 0.75 0.042% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 8.42 +/- 0.63 0.204% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 13.16 +/- 0.84 0.016% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 12.65 +/- 0.98 0.020% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 12.88 +/- 0.94 0.017% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 12.05 +/- 0.73 0.026% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 69.3: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.785% * 92.9101% (0.69 1.00 69.26) = 99.996% kept HN TRP 87 - HZ3 TRP 87 6.97 +/- 0.15 0.212% * 1.6408% (0.61 0.02 69.26) = 0.004% HN ALA 91 - HZ3 TRP 87 14.32 +/- 0.23 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 28.52 +/- 1.51 0.000% * 1.0153% (0.38 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 34.12 +/- 1.19 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 36.59 +/- 2.92 0.000% * 1.5315% (0.57 0.02 0.02) = 0.000% Distance limit 3.89 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 20.43 +/- 1.43 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.73 A violated in 20 structures by 15.69 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.06, residual support = 5.1: QB ALA 20 - HE1 HIS 22 3.89 +/- 0.11 99.979% * 93.0827% (0.76 1.06 5.10) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 18.78 +/- 1.19 0.008% * 2.1832% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.99 +/- 0.65 0.008% * 0.5755% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 23.70 +/- 0.62 0.002% * 1.2142% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 28.85 +/- 1.77 0.001% * 2.3027% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 23.56 +/- 1.46 0.002% * 0.6417% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.287, support = 4.71, residual support = 37.3: HN ASN 28 - HD1 TRP 27 2.64 +/- 0.61 97.119% * 34.4236% (0.25 4.84 39.27) = 94.978% kept HN GLU- 25 - HD1 TRP 27 5.50 +/- 0.61 2.721% * 64.9288% (0.99 2.30 0.12) = 5.019% kept HN ASP- 44 - HD1 TRP 27 9.38 +/- 0.75 0.157% * 0.5595% (0.98 0.02 0.02) = 0.003% HN ALA 110 - HD1 TRP 27 18.38 +/- 1.31 0.003% * 0.0881% (0.15 0.02 0.02) = 0.000% Distance limit 4.67 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 = 92.1: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 92.15) = 100.000% kept Distance limit 3.61 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 = 1.23, residual support = 92.1: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7473% (0.89 1.23 92.15) = 100.000% kept HZ3 TRP 27 - HN LEU 67 15.29 +/- 1.58 0.002% * 0.2527% (0.14 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.38, residual support = 92.1: HA TRP 27 - HE3 TRP 27 3.63 +/- 0.76 99.842% * 98.2113% (0.96 3.38 92.15) = 99.999% kept HA ALA 91 - HE3 TRP 27 15.96 +/- 1.94 0.045% * 0.5961% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 15.73 +/- 0.81 0.032% * 0.5551% (0.91 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 16.87 +/- 1.04 0.022% * 0.0928% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.81 +/- 0.86 0.018% * 0.0864% (0.14 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 20.41 +/- 1.13 0.007% * 0.2257% (0.37 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.45 +/- 0.42 0.014% * 0.0903% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.50 +/- 0.74 0.014% * 0.0144% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.15 +/- 0.92 0.002% * 0.0927% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.30 +/- 0.46 0.004% * 0.0351% (0.06 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 1 structures by 0.14 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 3.73, residual support = 92.1: O HB3 TRP 27 - HE3 TRP 27 2.59 +/- 0.28 99.911% * 90.4836% (0.17 3.73 92.15) = 99.999% kept QE LYS+ 99 - HN LEU 67 9.80 +/- 0.83 0.043% * 0.3604% (0.13 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.16 +/- 2.11 0.005% * 2.7488% (0.98 0.02 0.02) = 0.000% QE LYS+ 99 - HE3 TRP 27 13.99 +/- 1.20 0.006% * 2.3165% (0.83 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 15.63 +/- 1.42 0.003% * 2.6765% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 16.32 +/- 3.58 0.013% * 0.4277% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 12.57 +/- 0.76 0.009% * 0.4279% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.83 +/- 0.91 0.008% * 0.0666% (0.02 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.19 +/- 1.24 0.001% * 0.4165% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 17.41 +/- 0.68 0.001% * 0.0756% (0.03 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.924, support = 1.5, residual support = 9.76: QG1 VAL 43 - HE3 TRP 27 3.32 +/- 0.91 65.988% * 74.5463% (0.99 1.50 7.79) = 90.647% kept QD2 LEU 73 - HE3 TRP 27 4.16 +/- 0.76 24.282% * 20.7267% (0.28 1.50 29.12) = 9.274% kept HG LEU 31 - HE3 TRP 27 5.37 +/- 0.95 6.169% * 0.4086% (0.41 0.02 18.57) = 0.046% QD1 ILE 19 - HE3 TRP 27 7.24 +/- 1.02 0.978% * 0.4838% (0.48 0.02 0.02) = 0.009% QG1 VAL 41 - HE3 TRP 27 7.70 +/- 1.22 0.488% * 0.9402% (0.94 0.02 0.02) = 0.008% QG2 THR 46 - HE3 TRP 27 9.63 +/- 1.15 0.435% * 0.8302% (0.83 0.02 0.02) = 0.007% QG2 VAL 18 - HE3 TRP 27 9.01 +/- 0.87 0.324% * 0.9175% (0.91 0.02 0.02) = 0.005% QG2 VAL 18 - HN LEU 67 7.45 +/- 0.91 0.939% * 0.1428% (0.14 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 67 11.20 +/- 1.00 0.128% * 0.0753% (0.08 0.02 0.02) = 0.000% QG1 VAL 41 - HN LEU 67 11.90 +/- 0.42 0.053% * 0.1463% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HN LEU 67 12.30 +/- 0.45 0.044% * 0.1547% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 13.61 +/- 1.09 0.018% * 0.3390% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 10.72 +/- 0.33 0.105% * 0.0430% (0.04 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 14.77 +/- 0.58 0.015% * 0.1292% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.32 +/- 0.84 0.029% * 0.0528% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.21 +/- 1.27 0.007% * 0.0636% (0.06 0.02 0.02) = 0.000% Distance limit 4.73 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 = 5.79, residual support = 29.1: QD1 LEU 73 - HE3 TRP 27 2.03 +/- 0.55 99.048% * 95.8833% (0.37 5.79 29.12) = 99.995% kept QD2 LEU 80 - HE3 TRP 27 8.73 +/- 3.53 0.601% * 0.6744% (0.76 0.02 0.02) = 0.004% QG1 VAL 83 - HE3 TRP 27 11.50 +/- 3.48 0.070% * 0.7914% (0.89 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 67 6.71 +/- 0.61 0.229% * 0.0515% (0.06 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 10.91 +/- 0.75 0.010% * 0.3312% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.57 +/- 0.91 0.018% * 0.0997% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 13.80 +/- 0.91 0.002% * 0.8347% (0.94 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.06 +/- 0.81 0.011% * 0.1299% (0.15 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 14.07 +/- 1.62 0.006% * 0.2453% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 15.44 +/- 0.61 0.001% * 0.6408% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 12.86 +/- 0.28 0.004% * 0.0515% (0.06 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 20.39 +/- 1.58 0.000% * 0.1049% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 22.71 +/- 2.15 0.000% * 0.1231% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 22.06 +/- 0.81 0.000% * 0.0382% (0.04 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.718, support = 0.986, residual support = 2.93: QG2 VAL 75 - HE3 TRP 27 3.67 +/- 1.15 89.718% * 84.6182% (0.72 1.00 2.97) = 98.679% kept QG2 VAL 42 - HE3 TRP 27 7.95 +/- 1.35 6.765% * 14.9116% (0.56 0.23 0.02) = 1.311% kept QG2 VAL 42 - HN LEU 67 7.19 +/- 0.52 3.469% * 0.2060% (0.09 0.02 0.02) = 0.009% QG2 VAL 75 - HN LEU 67 14.79 +/- 0.50 0.048% * 0.2642% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 4 structures by 0.22 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.43, residual support = 33.2: O T HB2 HIS 22 - HD2 HIS 22 3.94 +/- 0.06 99.993% * 99.9216% (0.92 10.00 2.43 33.21) = 100.000% kept HA LEU 63 - HD2 HIS 22 20.44 +/- 0.82 0.005% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 24.88 +/- 1.35 0.002% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 33.2: O T HB3 HIS 22 - HD2 HIS 22 3.06 +/- 0.26 99.998% * 99.8217% (0.45 10.00 3.04 33.21) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 21.37 +/- 2.19 0.002% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.867, support = 0.0199, residual support = 0.0199: QE LYS+ 74 - HD2 HIS 22 9.60 +/- 1.04 65.414% * 29.7119% (0.92 0.02 0.02) = 78.696% kept QB CYS 50 - HD2 HIS 22 13.66 +/- 1.58 8.212% * 28.8658% (0.90 0.02 0.02) = 9.598% kept HB3 ASP- 78 - HD2 HIS 22 13.17 +/- 1.63 10.384% * 19.5221% (0.61 0.02 0.02) = 8.208% kept HB2 PHE 72 - HD2 HIS 22 12.31 +/- 0.74 15.406% * 4.9662% (0.15 0.02 0.02) = 3.098% kept HB3 ASN 69 - HD2 HIS 22 21.68 +/- 0.72 0.584% * 16.9340% (0.53 0.02 0.02) = 0.401% Distance limit 4.77 A violated in 20 structures by 4.16 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.04, residual support = 5.1: T QB ALA 20 - HD2 HIS 22 3.76 +/- 0.53 99.946% * 98.9678% (0.28 10.00 2.04 5.10) = 100.000% kept QG2 THR 94 - HD2 HIS 22 14.38 +/- 0.92 0.040% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD2 HIS 22 18.24 +/- 1.04 0.009% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 21.16 +/- 0.99 0.004% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 27.23 +/- 1.54 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 26.62 +/- 1.73 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.40 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 19.22 +/- 1.51 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.72 A violated in 20 structures by 14.50 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.79, residual support = 5.2: HA CYS 21 - HD2 HIS 22 3.33 +/- 0.51 99.939% * 97.0299% (0.95 2.79 5.20) = 100.000% kept HA CYS 50 - HD2 HIS 22 16.21 +/- 1.67 0.013% * 0.6965% (0.95 0.02 0.02) = 0.000% HA ALA 47 - HD2 HIS 22 13.83 +/- 1.33 0.035% * 0.2047% (0.28 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 17.43 +/- 1.69 0.008% * 0.7363% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 22.54 +/- 1.21 0.002% * 0.7106% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 20.14 +/- 1.11 0.003% * 0.1457% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 24.31 +/- 1.22 0.001% * 0.4763% (0.65 0.02 0.02) = 0.000% Distance limit 4.50 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 = 3.22, residual support = 39.3: HA ASN 28 - HD1 TRP 27 3.27 +/- 1.03 97.005% * 96.8989% (1.00 3.23 39.27) = 99.994% kept HA THR 26 - HD1 TRP 27 6.47 +/- 0.60 2.801% * 0.1674% (0.28 0.02 22.09) = 0.005% HA ALA 34 - HD1 TRP 27 12.28 +/- 1.14 0.060% * 0.5559% (0.92 0.02 0.02) = 0.000% HA1 GLY 101 - HD1 TRP 27 13.33 +/- 2.21 0.053% * 0.4602% (0.76 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 27 15.51 +/- 3.07 0.055% * 0.1192% (0.20 0.02 0.02) = 0.000% HA LEU 115 - HD1 TRP 27 20.20 +/- 1.05 0.006% * 0.5969% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 22.12 +/- 1.55 0.004% * 0.4137% (0.69 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 15.48 +/- 1.51 0.014% * 0.0815% (0.14 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 23.44 +/- 1.19 0.002% * 0.3653% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 27.75 +/- 1.56 0.001% * 0.3410% (0.57 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.05 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.25, residual support = 21.1: HA VAL 24 - HD1 TRP 27 3.55 +/- 0.70 99.954% * 99.4252% (1.00 4.25 21.08) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.54 +/- 1.35 0.033% * 0.3221% (0.69 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 21.34 +/- 1.34 0.005% * 0.1599% (0.34 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 18.47 +/- 0.72 0.008% * 0.0928% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.08 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 92.1: O T HB2 TRP 27 - HD1 TRP 27 2.93 +/- 0.31 99.976% * 99.7544% (0.65 10.00 3.66 92.15) = 100.000% kept HA THR 77 - HD1 TRP 27 12.13 +/- 1.64 0.022% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.29 +/- 1.51 0.002% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.54, residual support = 92.1: O T HB3 TRP 27 - HD1 TRP 27 3.79 +/- 0.15 99.919% * 99.6316% (0.73 10.00 3.54 92.15) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 14.44 +/- 1.15 0.037% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.05 +/- 0.81 0.027% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.48 +/- 1.19 0.016% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.755, support = 2.61, residual support = 21.1: QG2 VAL 24 - HD1 TRP 27 2.77 +/- 0.80 94.544% * 69.7051% (0.76 1.00 2.61 21.08) = 97.972% kept QG1 VAL 24 - HD1 TRP 27 4.78 +/- 0.80 5.446% * 25.0448% (0.31 1.00 2.32 21.08) = 2.027% kept T QG1 VAL 107 - HD1 TRP 27 15.74 +/- 0.85 0.007% * 4.5159% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 18.43 +/- 0.87 0.003% * 0.4234% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 25.95 +/- 1.63 0.000% * 0.1554% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 25.40 +/- 1.52 0.000% * 0.1554% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.486, support = 3.28, residual support = 29.1: QD1 LEU 73 - HD1 TRP 27 4.19 +/- 0.37 85.382% * 95.0337% (0.49 3.29 29.12) = 99.817% kept QD2 LEU 80 - HD1 TRP 27 7.68 +/- 4.02 13.291% * 1.0308% (0.87 0.02 0.02) = 0.169% QG1 VAL 83 - HD1 TRP 27 10.31 +/- 3.58 1.134% * 0.9515% (0.80 0.02 0.02) = 0.013% QD1 LEU 63 - HD1 TRP 27 13.92 +/- 0.54 0.069% * 0.5784% (0.49 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 15.67 +/- 0.76 0.034% * 1.1778% (0.99 0.02 0.02) = 0.000% QG2 ILE 89 - HD1 TRP 27 14.31 +/- 1.84 0.076% * 0.2352% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 18.18 +/- 0.83 0.014% * 0.9926% (0.84 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 6 structures by 0.35 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 1.62, residual support = 18.6: QD2 LEU 31 - HD1 TRP 27 3.68 +/- 0.87 99.400% * 96.8837% (0.73 1.62 18.57) = 99.990% kept QG2 VAL 83 - HD1 TRP 27 11.48 +/- 2.79 0.523% * 1.6429% (1.00 0.02 0.02) = 0.009% QD1 ILE 89 - HD1 TRP 27 14.86 +/- 2.20 0.077% * 1.4734% (0.90 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.07 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.32, residual support = 92.1: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.992% * 99.6278% (0.28 10.00 1.32 92.15) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.61 +/- 1.31 0.008% * 0.3722% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.54 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 = 2.1, residual support = 92.1: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 2.10 92.15) = 100.000% kept Distance limit 4.77 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 = 1.23, residual support = 92.1: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.933% * 95.7717% (1.00 1.23 92.15) = 99.999% kept HN THR 23 - HZ3 TRP 27 9.74 +/- 0.87 0.036% * 0.9479% (0.61 0.02 1.98) = 0.000% QE PHE 95 - HZ3 TRP 27 10.38 +/- 1.13 0.025% * 1.0110% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 15.97 +/- 3.35 0.003% * 0.3479% (0.22 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 18.62 +/- 1.15 0.001% * 1.5318% (0.98 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 15.29 +/- 1.58 0.002% * 0.3897% (0.25 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.916, support = 1.45, residual support = 7.73: T QG1 VAL 43 - HH2 TRP 27 2.60 +/- 0.61 85.432% * 93.8094% (0.92 10.00 1.46 7.79) = 99.230% kept HG LEU 31 - HH2 TRP 27 4.84 +/- 1.51 10.827% * 5.7014% (0.65 1.00 1.27 18.57) = 0.764% QG1 VAL 41 - HH2 TRP 27 5.67 +/- 1.71 2.994% * 0.1387% (1.00 1.00 0.02 0.02) = 0.005% QD2 LEU 73 - HH2 TRP 27 6.41 +/- 0.65 0.589% * 0.0677% (0.49 1.00 0.02 29.12) = 0.000% QG2 VAL 18 - HH2 TRP 27 10.85 +/- 0.79 0.036% * 0.1009% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 11.77 +/- 1.14 0.030% * 0.0843% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.90 +/- 1.17 0.040% * 0.0386% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 10.58 +/- 1.35 0.041% * 0.0243% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 13.57 +/- 0.79 0.011% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.918, support = 2.54, residual support = 7.75: T QG1 VAL 43 - HZ3 TRP 27 2.53 +/- 0.69 85.034% * 95.3970% (0.92 10.00 2.55 7.79) = 99.471% kept HG LEU 31 - HZ3 TRP 27 5.25 +/- 1.63 10.115% * 4.2393% (0.65 1.00 1.27 18.57) = 0.526% QD2 LEU 73 - HZ3 TRP 27 5.00 +/- 0.92 3.370% * 0.0503% (0.49 1.00 0.02 29.12) = 0.002% QG1 VAL 41 - HZ3 TRP 27 6.46 +/- 1.85 0.951% * 0.1031% (1.00 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HZ3 TRP 27 10.34 +/- 1.50 0.215% * 0.0627% (0.61 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HZ3 TRP 27 9.25 +/- 0.91 0.124% * 0.0750% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HZ3 TRP 27 8.28 +/- 1.45 0.159% * 0.0287% (0.28 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 13.21 +/- 0.99 0.018% * 0.0258% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 11.85 +/- 1.36 0.015% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.37 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 = 2.66, residual support = 29.1: T QD1 LEU 73 - HZ3 TRP 27 3.44 +/- 0.48 47.876% * 98.4015% (0.90 10.00 2.66 29.12) = 99.963% kept QG2 VAL 41 - HZ3 TRP 27 3.96 +/- 1.89 46.103% * 0.0305% (0.28 1.00 0.02 0.02) = 0.030% T QD1 LEU 63 - HZ3 TRP 27 9.78 +/- 0.95 0.148% * 0.9840% (0.90 10.00 0.02 0.02) = 0.003% QD2 LEU 80 - HZ3 TRP 27 9.97 +/- 3.69 1.604% * 0.0577% (0.53 1.00 0.02 0.02) = 0.002% QD2 LEU 98 - HZ3 TRP 27 5.50 +/- 1.40 3.158% * 0.0169% (0.15 1.00 0.02 0.02) = 0.001% QD1 LEU 80 - HZ3 TRP 27 11.33 +/- 4.16 1.014% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 12.10 +/- 1.28 0.025% * 0.3387% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.23 +/- 1.01 0.054% * 0.0916% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 14.35 +/- 0.80 0.017% * 0.0621% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.94, residual support = 18.6: T QD2 LEU 31 - HZ3 TRP 27 3.42 +/- 0.98 98.580% * 99.7495% (0.76 10.00 1.94 18.57) = 99.998% kept QG2 VAL 83 - HZ3 TRP 27 12.24 +/- 3.42 1.266% * 0.1340% (1.00 1.00 0.02 0.02) = 0.002% QD1 ILE 89 - HZ3 TRP 27 14.84 +/- 2.62 0.154% * 0.1165% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.17 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.94, residual support = 18.6: QD2 LEU 31 - HH2 TRP 27 3.55 +/- 0.73 98.759% * 97.5501% (0.76 1.94 18.57) = 99.983% kept QG2 VAL 83 - HH2 TRP 27 12.03 +/- 3.60 1.116% * 1.3105% (1.00 0.02 0.02) = 0.015% QD1 ILE 89 - HH2 TRP 27 14.66 +/- 2.61 0.125% * 1.1393% (0.87 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.10 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 2.67, residual support = 29.0: QD1 LEU 73 - HH2 TRP 27 4.63 +/- 0.33 24.180% * 97.1023% (1.00 2.68 29.12) = 99.642% kept QG2 VAL 41 - HH2 TRP 27 3.46 +/- 1.71 71.601% * 0.0984% (0.14 0.02 0.02) = 0.299% QD2 LEU 80 - HH2 TRP 27 10.59 +/- 3.81 1.562% * 0.5557% (0.76 0.02 0.02) = 0.037% QG1 VAL 83 - HH2 TRP 27 11.67 +/- 4.32 2.199% * 0.1122% (0.15 0.02 0.02) = 0.010% QD1 LEU 63 - HH2 TRP 27 10.18 +/- 0.80 0.240% * 0.7255% (1.00 0.02 0.02) = 0.007% QD2 LEU 63 - HH2 TRP 27 11.54 +/- 0.93 0.103% * 0.4410% (0.61 0.02 0.02) = 0.002% QD1 LEU 104 - HH2 TRP 27 11.23 +/- 1.23 0.081% * 0.3826% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 14.61 +/- 0.60 0.033% * 0.5823% (0.80 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.06 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.32, residual support = 92.1: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.32 92.15) = 100.000% kept Distance limit 3.61 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 = 0.867, support = 2.42, residual support = 39.3: HD21 ASN 28 - HZ2 TRP 27 4.74 +/- 0.28 98.379% * 98.0472% (0.87 2.42 39.27) = 99.989% kept QE PHE 60 - HZ2 TRP 27 9.99 +/- 1.18 1.444% * 0.6413% (0.69 0.02 0.02) = 0.010% HZ2 TRP 87 - HZ2 TRP 27 17.02 +/- 3.94 0.109% * 0.9152% (0.98 0.02 0.02) = 0.001% HN LEU 63 - HZ2 TRP 27 17.29 +/- 0.70 0.045% * 0.2328% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 19.38 +/- 0.93 0.023% * 0.1635% (0.18 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 3 structures by 0.20 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.49, residual support = 92.1: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.49 92.15) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HE1 TRP 87 - HZ2 TRP 27 15.96 +/- 3.66 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.46 A violated in 20 structures by 11.50 A, eliminated. Peak unassigned. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.54, residual support = 16.6: T QD2 LEU 31 - HZ2 TRP 27 3.28 +/- 0.27 78.475% * 54.5301% (0.49 10.00 4.15 18.57) = 81.385% kept T QG2 VAL 43 - HZ2 TRP 27 4.30 +/- 0.68 21.525% * 45.4699% (0.90 10.00 0.91 7.79) = 18.615% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.917, support = 0.02, residual support = 0.02: T QD1 ILE 89 - QD PHE 45 7.95 +/- 1.14 16.687% * 83.8594% (0.90 10.00 0.02 0.02) = 65.598% kept QG2 VAL 83 - QD PHE 45 6.44 +/- 1.83 65.690% * 9.3506% (1.00 1.00 0.02 0.02) = 28.793% kept QD2 LEU 31 - QD PHE 45 8.11 +/- 0.47 17.623% * 6.7900% (0.73 1.00 0.02 0.02) = 5.609% kept Distance limit 3.87 A violated in 20 structures by 1.89 A, eliminated. Peak unassigned. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 0.02, residual support = 0.02: QG2 VAL 83 - QE PHE 45 6.15 +/- 2.32 63.156% * 38.4121% (0.98 0.02 0.02) = 71.531% kept QD2 LEU 31 - QE PHE 45 6.64 +/- 0.46 30.453% * 23.7688% (0.61 0.02 0.02) = 21.342% kept QD1 ILE 89 - QE PHE 45 8.47 +/- 1.33 6.391% * 37.8192% (0.97 0.02 0.02) = 7.127% kept Distance limit 3.79 A violated in 16 structures by 1.40 A, eliminated. Peak unassigned. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.07, residual support = 18.3: T QG1 VAL 75 - QD PHE 45 2.45 +/- 0.37 99.968% * 99.9034% (1.00 10.00 3.07 18.27) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.04 +/- 0.88 0.032% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 2.1, residual support = 18.3: T HB VAL 75 - QD PHE 45 3.53 +/- 0.33 98.482% * 99.7392% (0.99 10.00 2.10 18.27) = 99.999% kept HG3 LYS+ 74 - QD PHE 45 7.84 +/- 0.36 0.905% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 10.18 +/- 0.28 0.203% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.73 +/- 0.64 0.147% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 11.16 +/- 0.36 0.115% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 11.34 +/- 0.42 0.108% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 13.24 +/- 0.23 0.041% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.633, support = 2.66, residual support = 9.46: T QG2 THR 77 - QD PHE 45 3.14 +/- 0.24 83.914% * 76.1631% (0.65 10.00 2.60 9.33) = 96.886% kept T HB3 ASP- 44 - QD PHE 45 4.63 +/- 0.14 8.803% * 23.2995% (0.20 10.00 4.41 13.43) = 3.109% kept HB3 LEU 80 - QD PHE 45 6.02 +/- 2.79 7.144% * 0.0442% (0.38 1.00 0.02 0.02) = 0.005% QB ALA 88 - QD PHE 45 12.42 +/- 0.75 0.025% * 0.1136% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 10.64 +/- 0.55 0.060% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 12.45 +/- 0.50 0.023% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.26 +/- 0.60 0.026% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.80 +/- 0.42 0.004% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.75 +/- 1.32 0.002% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.801, support = 0.75, residual support = 27.2: QG2 THR 94 - QD PHE 45 3.46 +/- 0.32 99.721% * 89.7232% (0.80 0.75 27.21) = 99.995% kept HB3 LEU 71 - QD PHE 45 12.51 +/- 0.70 0.051% * 2.9616% (0.99 0.02 0.02) = 0.002% HG12 ILE 89 - QD PHE 45 10.73 +/- 1.08 0.141% * 0.9222% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 111 - QD PHE 45 12.46 +/- 0.51 0.052% * 1.1214% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 15.30 +/- 1.17 0.017% * 2.9880% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 14.94 +/- 0.93 0.019% * 2.2835% (0.76 0.02 0.02) = 0.000% Distance limit 4.36 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 = 18.3: T QG1 VAL 75 - QE PHE 45 2.62 +/- 0.26 99.980% * 99.9191% (0.90 10.00 2.31 18.27) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.36 +/- 0.94 0.020% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.374, support = 0.0199, residual support = 0.0199: HB VAL 43 - QE PHE 45 2.58 +/- 0.73 99.568% * 19.2917% (0.38 0.02 0.02) = 99.557% kept HB ILE 89 - QE PHE 45 9.63 +/- 1.54 0.183% * 31.1768% (0.61 0.02 0.02) = 0.296% QD LYS+ 81 - QE PHE 45 11.22 +/- 1.87 0.098% * 15.8650% (0.31 0.02 0.02) = 0.081% QG1 ILE 56 - QE PHE 45 8.77 +/- 0.60 0.133% * 7.9310% (0.15 0.02 0.02) = 0.055% HB3 LYS+ 99 - QE PHE 45 14.14 +/- 0.52 0.009% * 11.4438% (0.22 0.02 0.02) = 0.006% HB2 LYS+ 99 - QE PHE 45 14.47 +/- 0.50 0.007% * 14.2916% (0.28 0.02 0.02) = 0.005% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.63: HB3 MET 96 - QE PHE 45 3.51 +/- 0.46 99.833% * 93.6218% (0.45 2.00 9.63) = 99.997% kept HB VAL 18 - QE PHE 45 12.09 +/- 0.94 0.079% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.56 +/- 0.65 0.036% * 1.7443% (0.84 0.02 0.02) = 0.001% HB3 ARG+ 54 - QE PHE 45 15.55 +/- 0.68 0.016% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 14.17 +/- 0.54 0.028% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.52 +/- 2.18 0.007% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.54 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 = 1.94, residual support = 9.6: T HB2 MET 96 - QE PHE 45 3.97 +/- 0.22 96.901% * 82.8889% (0.22 10.00 1.95 9.63) = 99.755% kept HB3 ASP- 76 - QE PHE 45 8.45 +/- 0.50 1.280% * 14.7890% (0.73 1.00 1.06 0.11) = 0.235% T HB3 PHE 72 - QE PHE 45 9.36 +/- 0.66 0.636% * 0.6703% (0.18 10.00 0.02 0.02) = 0.005% HG3 MET 92 - QE PHE 45 9.60 +/- 1.33 0.672% * 0.3694% (0.97 1.00 0.02 0.02) = 0.003% HB2 ASP- 105 - QE PHE 45 11.44 +/- 0.46 0.171% * 0.3533% (0.92 1.00 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 45 12.43 +/- 0.63 0.117% * 0.3432% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 14.02 +/- 0.82 0.054% * 0.2014% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 45 12.25 +/- 0.71 0.127% * 0.0852% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 17.04 +/- 0.82 0.016% * 0.2476% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.69 +/- 1.89 0.025% * 0.0518% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.78 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 92.160% * 99.7396% (0.53 10.00 1.00 77.19) = 99.978% kept HZ3 TRP 27 - QE PHE 45 5.12 +/- 1.84 7.840% * 0.2604% (0.69 1.00 0.02 0.02) = 0.022% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.22, residual support = 77.2: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.997% * 98.1508% (0.65 3.22 77.19) = 100.000% kept HD2 HIS 122 - QE PHE 45 13.35 +/- 0.69 0.002% * 0.8452% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.88 +/- 0.67 0.000% * 0.8175% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.73 +/- 0.64 0.000% * 0.1865% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 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 = 9.63: HB3 MET 96 - QD PHE 45 4.92 +/- 0.19 98.483% * 96.5080% (0.80 2.00 9.63) = 99.992% kept HB VAL 18 - QD PHE 45 11.20 +/- 0.86 0.840% * 0.4111% (0.34 0.02 0.02) = 0.004% HB2 LEU 40 - QD PHE 45 14.34 +/- 0.53 0.169% * 1.2052% (1.00 0.02 0.02) = 0.002% HB3 ARG+ 54 - QD PHE 45 13.38 +/- 0.68 0.260% * 0.7310% (0.61 0.02 0.02) = 0.002% HB2 LEU 67 - QD PHE 45 13.99 +/- 0.50 0.196% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 18.78 +/- 2.14 0.045% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 26.76 +/- 3.07 0.006% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 1 structures by 0.21 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 1.89, residual support = 8.62: HB2 MET 96 - QD PHE 45 5.44 +/- 0.13 72.967% * 63.6095% (0.87 2.00 9.63) = 89.418% kept HB3 ASP- 76 - QD PHE 45 7.06 +/- 0.44 16.111% * 33.9095% (0.92 1.00 0.11) = 10.525% kept HG3 MET 92 - QD PHE 45 8.17 +/- 1.12 8.645% * 0.2501% (0.34 0.02 0.02) = 0.042% HB2 ASP- 105 - QD PHE 45 11.60 +/- 0.25 0.792% * 0.5325% (0.73 0.02 0.02) = 0.008% HB2 GLU- 25 - QD PHE 45 12.52 +/- 0.89 0.584% * 0.2039% (0.28 0.02 0.02) = 0.002% HB VAL 70 - QD PHE 45 13.44 +/- 0.31 0.326% * 0.3288% (0.45 0.02 0.02) = 0.002% QG GLN 17 - QD PHE 45 14.34 +/- 0.80 0.232% * 0.2752% (0.38 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 13.72 +/- 0.52 0.291% * 0.1829% (0.25 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 18.38 +/- 0.83 0.052% * 0.7077% (0.97 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.30 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.2: O T HB3 PHE 45 - QD PHE 45 2.28 +/- 0.00 99.944% * 99.5701% (0.80 10.00 4.62 77.19) = 100.000% kept HB VAL 107 - QD PHE 45 8.29 +/- 0.31 0.044% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QD PHE 45 12.51 +/- 1.96 0.005% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.52 +/- 0.60 0.004% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.26 +/- 0.36 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.13 +/- 0.51 0.002% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.2: O T HB2 PHE 45 - QD PHE 45 2.65 +/- 0.03 99.807% * 99.8423% (0.97 10.00 3.92 77.19) = 100.000% kept HB2 CYS 21 - QD PHE 45 7.83 +/- 0.83 0.185% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 12.79 +/- 0.30 0.008% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 3.42 +/- 0.34 99.418% * 93.8952% (0.69 2.96 27.21) = 99.996% kept QB SER 48 - QD PHE 45 9.76 +/- 0.57 0.241% * 0.7403% (0.80 0.02 0.02) = 0.002% QB SER 85 - QD PHE 45 12.20 +/- 1.62 0.061% * 0.8745% (0.95 0.02 0.02) = 0.001% HD2 PRO 52 - QD PHE 45 10.29 +/- 0.55 0.151% * 0.2853% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 45 13.36 +/- 0.37 0.031% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 15.89 +/- 0.47 0.011% * 0.8291% (0.90 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.42 +/- 0.59 0.007% * 0.8745% (0.95 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.23 +/- 0.50 0.022% * 0.2570% (0.28 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.73 +/- 0.41 0.006% * 0.8922% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QD PHE 45 13.42 +/- 1.06 0.033% * 0.1426% (0.15 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.13 +/- 0.31 0.007% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 15.99 +/- 0.58 0.011% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.4: HA ASP- 44 - QD PHE 45 2.69 +/- 0.22 96.603% * 92.7692% (0.34 3.81 13.43) = 99.985% kept HB THR 77 - QD PHE 45 5.06 +/- 0.38 3.360% * 0.3972% (0.28 0.02 9.33) = 0.015% HA ASP- 86 - QD PHE 45 14.17 +/- 1.73 0.006% * 1.4002% (0.98 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.82 +/- 0.25 0.004% * 1.1932% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 12.11 +/- 0.31 0.012% * 0.2827% (0.20 0.02 0.02) = 0.000% HA SER 85 - QD PHE 45 13.47 +/- 1.28 0.008% * 0.3972% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.23 +/- 1.58 0.001% * 1.4253% (1.00 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 45 14.05 +/- 1.24 0.006% * 0.2204% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 23.81 +/- 2.75 0.000% * 1.3786% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 26.41 +/- 2.95 0.000% * 0.5361% (0.38 0.02 0.02) = 0.000% Distance limit 4.84 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 3.15 +/- 0.08 99.389% * 96.5636% (0.25 4.62 77.19) = 99.997% kept HA MET 92 - QD PHE 45 7.57 +/- 0.40 0.546% * 0.4180% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 10.87 +/- 0.24 0.060% * 1.3422% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 16.48 +/- 0.56 0.005% * 1.6762% (1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.89, residual support = 74.9: HN PHE 45 - QD PHE 45 2.21 +/- 0.28 95.444% * 55.9919% (0.45 4.93 77.19) = 96.475% kept HN ASP- 44 - QD PHE 45 4.00 +/- 0.25 4.497% * 43.4139% (0.45 3.83 13.43) = 3.525% kept HN ALA 110 - QD PHE 45 8.20 +/- 0.22 0.044% * 0.3478% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 10.29 +/- 0.96 0.014% * 0.2464% (0.49 0.02 0.02) = 0.000% Distance limit 4.71 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 99.993% * 97.6566% (0.98 1.00 77.19) = 100.000% kept QD PHE 72 - HZ PHE 45 10.93 +/- 0.54 0.007% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.91 +/- 0.84 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.453, support = 4.48, residual support = 67.9: HN TRP 49 - HD1 TRP 49 2.27 +/- 0.33 92.865% * 34.2913% (0.38 4.64 77.53) = 87.236% kept HN CYS 50 - HD1 TRP 49 4.05 +/- 0.79 7.117% * 65.4697% (0.98 3.39 1.88) = 12.764% kept HN VAL 83 - HD1 TRP 49 14.36 +/- 2.28 0.018% * 0.2390% (0.61 0.02 0.02) = 0.000% Distance limit 3.84 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 = 1.99, residual support = 77.5: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 1.99 77.53) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 77.5: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 77.53) = 100.000% kept QD PHE 97 - HZ2 TRP 49 19.27 +/- 1.04 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 23.22 +/- 1.89 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 77.5: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 77.53) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 77.5: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 77.53) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 24.91 +/- 0.87 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.895, support = 0.02, residual support = 0.02: QG2 VAL 83 - HZ PHE 45 7.79 +/- 2.67 43.339% * 37.7271% (0.99 0.02 0.02) = 48.538% kept QD2 LEU 31 - HZ PHE 45 6.90 +/- 0.52 51.703% * 30.4792% (0.80 0.02 0.02) = 46.782% kept QD1 ILE 89 - HZ PHE 45 10.31 +/- 1.60 4.959% * 31.7937% (0.84 0.02 0.02) = 4.680% kept Distance limit 4.60 A violated in 18 structures by 1.48 A, eliminated. Peak unassigned. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.65, residual support = 77.5: O T HB2 TRP 49 - HD1 TRP 49 2.99 +/- 0.16 99.794% * 99.5547% (0.65 10.00 3.65 77.53) = 100.000% kept HA ALA 84 - HD1 TRP 49 11.58 +/- 2.14 0.173% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 75 - HD1 TRP 49 13.37 +/- 0.67 0.015% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 15.34 +/- 1.67 0.009% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 15.53 +/- 1.11 0.008% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 24.05 +/- 1.19 0.000% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 25.32 +/- 1.24 0.000% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 3.65, residual support = 77.5: O T HB3 TRP 49 - HD1 TRP 49 3.90 +/- 0.04 99.989% * 99.9191% (0.90 10.00 3.65 77.53) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 18.14 +/- 1.22 0.011% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.20 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.65, residual support = 15.6: QB ALA 47 - HD1 TRP 49 3.61 +/- 0.76 99.970% * 98.6171% (0.84 2.65 15.63) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 17.13 +/- 0.92 0.012% * 0.6479% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 17.78 +/- 1.02 0.009% * 0.4000% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 18.42 +/- 2.00 0.009% * 0.3349% (0.38 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.568, support = 0.611, residual support = 1.06: HB3 GLN 90 - HZ2 TRP 49 3.55 +/- 1.78 86.482% * 21.0773% (0.45 1.00 0.56 0.63) = 71.483% kept HB3 PRO 52 - HZ2 TRP 49 7.10 +/- 1.47 13.195% * 55.0881% (0.87 1.00 0.75 2.14) = 28.505% kept HG2 ARG+ 54 - HZ2 TRP 49 11.27 +/- 1.03 0.196% * 1.1633% (0.69 1.00 0.02 0.02) = 0.009% QB LYS+ 81 - HZ2 TRP 49 11.52 +/- 2.07 0.109% * 0.6356% (0.38 1.00 0.02 0.02) = 0.003% T HG LEU 123 - HZ2 TRP 49 27.49 +/- 1.74 0.001% * 14.6902% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 49 17.00 +/- 0.96 0.012% * 0.5777% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 23.67 +/- 1.14 0.002% * 1.0956% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 24.08 +/- 0.83 0.001% * 1.0272% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 25.42 +/- 0.94 0.001% * 1.2298% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 25.29 +/- 0.85 0.001% * 0.7593% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 23.82 +/- 0.80 0.001% * 0.4709% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.91 +/- 0.77 0.001% * 0.8910% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 31.82 +/- 1.10 0.000% * 1.2942% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 2.2, residual support = 15.6: QB ALA 47 - HZ2 TRP 49 4.28 +/- 0.14 99.899% * 98.1493% (0.69 2.20 15.63) = 99.999% kept QG1 VAL 42 - HZ2 TRP 49 16.97 +/- 0.70 0.027% * 0.7368% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 16.41 +/- 2.16 0.058% * 0.3245% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 18.69 +/- 0.80 0.016% * 0.7893% (0.61 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.03 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.347, support = 0.742, residual support = 2.11: HG2 PRO 52 - HH2 TRP 49 3.91 +/- 0.51 85.352% * 73.0242% (0.34 0.75 2.14) = 98.851% kept HG2 MET 92 - HH2 TRP 49 6.40 +/- 1.59 14.556% * 4.9520% (0.87 0.02 0.02) = 1.143% kept QG GLU- 114 - HH2 TRP 49 14.76 +/- 1.35 0.038% * 4.5712% (0.80 0.02 0.02) = 0.003% HB2 GLU- 79 - HH2 TRP 49 15.18 +/- 0.94 0.035% * 4.1454% (0.73 0.02 0.02) = 0.002% HB2 ASP- 44 - HH2 TRP 49 16.60 +/- 0.74 0.017% * 0.9998% (0.18 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 26.58 +/- 1.64 0.001% * 1.1298% (0.20 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 28.02 +/- 0.87 0.001% * 1.4235% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 36.56 +/- 0.90 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 36.22 +/- 2.77 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 28.58 +/- 2.10 0.001% * 0.8808% (0.15 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.753, support = 1.43, residual support = 1.73: HB3 PRO 52 - HH2 TRP 49 5.73 +/- 1.03 37.817% * 75.9549% (0.87 1.68 2.14) = 72.765% kept HB3 GLN 90 - HH2 TRP 49 5.37 +/- 1.78 61.349% * 17.5158% (0.45 0.75 0.63) = 27.222% kept HG2 ARG+ 54 - HH2 TRP 49 10.51 +/- 0.87 0.552% * 0.7156% (0.69 0.02 0.02) = 0.010% QB LYS+ 81 - HH2 TRP 49 13.40 +/- 2.16 0.234% * 0.3910% (0.38 0.02 0.02) = 0.002% QB LYS+ 106 - HH2 TRP 49 16.99 +/- 0.81 0.028% * 0.3554% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 23.33 +/- 0.84 0.004% * 0.6740% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 24.44 +/- 0.88 0.003% * 0.6319% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 25.67 +/- 0.91 0.002% * 0.7565% (0.73 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 26.71 +/- 1.24 0.002% * 0.9037% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 23.42 +/- 0.60 0.004% * 0.2897% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 25.94 +/- 1.04 0.002% * 0.4671% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 27.86 +/- 0.91 0.001% * 0.5481% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.80 +/- 0.60 0.001% * 0.7962% (0.76 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.22, residual support = 19.1: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.739% * 93.9389% (0.25 2.22 19.10) = 99.995% kept HD2 ARG+ 54 - QD PHE 55 6.15 +/- 0.47 0.197% * 2.0625% (0.61 0.02 2.54) = 0.004% HB3 CYS 53 - QD PHE 55 8.23 +/- 0.56 0.035% * 1.7891% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.90 +/- 1.15 0.029% * 1.1599% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 18.91 +/- 0.48 0.000% * 1.0496% (0.31 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 1.73, residual support = 18.1: HA PHE 55 - QD PHE 55 3.06 +/- 0.24 94.887% * 47.8478% (0.84 1.74 19.10) = 94.677% kept HA ALA 110 - QD PHE 55 5.53 +/- 0.84 5.006% * 50.9786% (1.00 1.55 0.36) = 5.322% kept HA VAL 107 - QD PHE 55 10.39 +/- 0.63 0.075% * 0.2251% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 16.23 +/- 1.70 0.007% * 0.6370% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.24 +/- 1.17 0.020% * 0.1469% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.30 +/- 0.51 0.005% * 0.1646% (0.25 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.787, support = 0.434, residual support = 0.355: QB ALA 110 - QD PHE 55 4.33 +/- 0.82 82.812% * 46.7031% (0.80 1.00 0.44 0.36) = 97.281% kept HB3 LEU 115 - QD PHE 55 6.20 +/- 0.86 14.796% * 6.6034% (0.31 1.00 0.16 0.02) = 2.458% kept T QG LYS+ 66 - QD PHE 55 12.95 +/- 0.96 0.201% * 24.9684% (0.95 10.00 0.02 0.02) = 0.126% QB ALA 61 - QD PHE 55 8.67 +/- 0.37 1.930% * 2.5473% (0.97 1.00 0.02 0.02) = 0.124% T HG LEU 67 - QD PHE 55 16.98 +/- 1.22 0.039% * 5.8764% (0.22 10.00 0.02 0.02) = 0.006% HB3 LEU 67 - QD PHE 55 17.42 +/- 0.67 0.028% * 2.6395% (1.00 1.00 0.02 0.02) = 0.002% HD3 LYS+ 121 - QD PHE 55 14.70 +/- 0.71 0.077% * 0.5223% (0.20 1.00 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 18.49 +/- 0.68 0.018% * 2.1135% (0.80 1.00 0.02 0.02) = 0.001% HG LEU 80 - QD PHE 55 20.14 +/- 1.46 0.011% * 2.2047% (0.84 1.00 0.02 0.02) = 0.001% HG12 ILE 19 - QD PHE 55 20.17 +/- 0.95 0.012% * 1.9167% (0.73 1.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD PHE 55 16.08 +/- 0.71 0.045% * 0.4623% (0.18 1.00 0.02 0.02) = 0.001% HG LEU 40 - QD PHE 55 18.80 +/- 0.57 0.016% * 0.8147% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 19.63 +/- 1.13 0.012% * 0.8147% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 24.68 +/- 1.37 0.003% * 1.8131% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 4 structures by 0.33 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 = 0.86, support = 0.0197, residual support = 0.0197: QD2 LEU 115 - QD PHE 55 4.83 +/- 0.43 96.179% * 6.9139% (0.87 1.00 0.02 0.02) = 95.864% kept QD1 LEU 63 - QD PHE 55 9.13 +/- 0.53 2.463% * 7.9528% (1.00 1.00 0.02 0.02) = 2.824% kept QD2 LEU 63 - QD PHE 55 10.44 +/- 0.86 1.118% * 4.1935% (0.53 1.00 0.02 0.02) = 0.676% T QD2 LEU 80 - QD PHE 55 17.33 +/- 0.88 0.052% * 66.5753% (0.84 10.00 0.02 0.02) = 0.500% QD1 LEU 73 - QD PHE 55 16.50 +/- 0.61 0.069% * 7.9528% (1.00 1.00 0.02 0.02) = 0.079% QD1 LEU 104 - QD PHE 55 16.63 +/- 0.37 0.064% * 4.8344% (0.61 1.00 0.02 0.02) = 0.045% QG1 VAL 83 - QD PHE 55 17.47 +/- 1.19 0.055% * 1.5774% (0.20 1.00 0.02 0.02) = 0.012% Distance limit 4.35 A violated in 8 structures by 0.49 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 3.33 +/- 0.93 99.887% * 72.5341% (0.99 0.02 0.02) = 99.957% kept HB3 TRP 49 - QE PHE 95 13.70 +/- 1.69 0.113% * 27.4659% (0.38 0.02 0.02) = 0.043% Distance limit 4.29 A violated in 2 structures by 0.14 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 = 0.299, support = 2.68, residual support = 42.6: HB VAL 107 - QE PHE 95 4.40 +/- 0.64 70.900% * 63.5449% (0.28 1.00 2.86 45.59) = 93.353% kept T QE LYS+ 112 - QE PHE 95 6.02 +/- 0.68 13.840% * 10.9831% (0.69 10.00 0.02 0.02) = 3.150% kept HB3 PHE 45 - QE PHE 95 7.05 +/- 1.49 9.492% * 12.9953% (0.69 1.00 0.24 1.89) = 2.556% kept T HB3 ASP- 62 - QE PHE 95 7.72 +/- 1.13 4.989% * 9.0523% (0.57 10.00 0.02 0.02) = 0.936% HG3 MET 96 - QE PHE 95 9.50 +/- 0.93 0.753% * 0.3164% (0.20 1.00 0.02 11.99) = 0.005% HB3 ASP- 86 - QE PHE 95 18.89 +/- 2.07 0.015% * 1.5125% (0.95 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 95 19.83 +/- 0.83 0.011% * 1.5954% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.01 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.701, residual support = 1.02: QG1 ILE 56 - QE PHE 95 2.06 +/- 0.67 98.759% * 75.9857% (0.53 0.70 1.02) = 99.945% kept QD LYS+ 106 - QE PHE 95 9.77 +/- 0.92 0.719% * 4.1109% (1.00 0.02 0.02) = 0.039% QD LYS+ 99 - QE PHE 95 13.50 +/- 1.42 0.071% * 4.1200% (1.00 0.02 0.02) = 0.004% HB3 LYS+ 99 - QE PHE 95 14.01 +/- 1.79 0.142% * 1.6938% (0.41 0.02 0.02) = 0.003% HG3 PRO 93 - QE PHE 95 6.77 +/- 1.49 0.142% * 1.5463% (0.38 0.02 0.02) = 0.003% HD2 LYS+ 111 - QE PHE 95 10.18 +/- 1.14 0.053% * 2.8301% (0.69 0.02 0.02) = 0.002% HB2 LEU 73 - QE PHE 95 9.91 +/- 1.01 0.031% * 3.8032% (0.92 0.02 0.02) = 0.002% HB2 LEU 123 - QE PHE 95 12.56 +/- 1.37 0.052% * 1.6938% (0.41 0.02 0.02) = 0.001% HB3 MET 92 - QE PHE 95 9.53 +/- 1.70 0.017% * 3.2990% (0.80 0.02 0.02) = 0.001% QD LYS+ 102 - QE PHE 95 16.44 +/- 1.24 0.015% * 0.9173% (0.22 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.682, support = 2.6, residual support = 45.1: QG2 VAL 107 - QE PHE 95 3.37 +/- 0.66 94.639% * 73.8906% (0.69 1.00 2.61 45.59) = 98.603% kept QG2 THR 94 - QE PHE 95 6.10 +/- 0.40 4.221% * 23.3393% (0.34 1.00 1.66 14.42) = 1.389% kept T QB ALA 20 - QE PHE 95 10.72 +/- 0.98 0.185% * 1.2704% (0.15 10.00 0.02 0.02) = 0.003% HB3 LYS+ 112 - QE PHE 95 8.13 +/- 1.08 0.715% * 0.3090% (0.38 1.00 0.02 0.02) = 0.003% HG13 ILE 103 - QE PHE 95 11.49 +/- 1.14 0.130% * 0.8215% (1.00 1.00 0.02 0.02) = 0.002% HG2 LYS+ 121 - QE PHE 95 11.85 +/- 1.34 0.111% * 0.3691% (0.45 1.00 0.02 0.02) = 0.001% Distance limit 4.70 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 = 0.914, support = 1.27, residual support = 2.44: QD2 LEU 115 - QE PHE 95 3.74 +/- 0.58 52.222% * 54.7491% (0.87 1.00 1.50 2.55) = 63.820% kept QD1 LEU 63 - QE PHE 95 3.97 +/- 1.19 44.629% * 36.2751% (1.00 1.00 0.87 2.27) = 36.137% kept QD2 LEU 63 - QE PHE 95 5.98 +/- 1.06 2.708% * 0.4421% (0.53 1.00 0.02 2.27) = 0.027% T QD2 LEU 80 - QE PHE 95 12.47 +/- 1.62 0.067% * 7.0192% (0.84 10.00 0.02 0.02) = 0.011% QD1 LEU 73 - QE PHE 95 9.67 +/- 0.83 0.220% * 0.8385% (1.00 1.00 0.02 0.02) = 0.004% QD1 LEU 104 - QE PHE 95 11.47 +/- 1.27 0.098% * 0.5097% (0.61 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QE PHE 95 13.30 +/- 2.14 0.055% * 0.1663% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.34, support = 0.747, residual support = 2.53: T QD1 LEU 115 - QE PHE 95 3.69 +/- 0.77 93.641% * 87.1768% (0.34 10.00 0.75 2.55) = 99.536% kept QB ALA 64 - QE PHE 95 7.23 +/- 1.14 2.964% * 12.6883% (0.57 1.00 0.66 0.02) = 0.459% QG1 VAL 75 - QE PHE 95 7.66 +/- 1.27 3.395% * 0.1349% (0.20 1.00 0.02 0.02) = 0.006% Distance limit 4.33 A violated in 0 structures by 0.07 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.1, residual support = 71.0: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.420% * 96.2631% (0.84 1.10 70.98) = 99.998% kept HN LEU 63 - QD PHE 60 5.29 +/- 0.24 0.579% * 0.3244% (0.15 0.02 11.82) = 0.002% HD21 ASN 28 - QD PHE 60 14.52 +/- 0.81 0.001% * 1.5268% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - QD PHE 60 19.81 +/- 1.75 0.000% * 1.8857% (0.90 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.7, residual support = 71.0: O T HB3 PHE 60 - QD PHE 60 2.42 +/- 0.14 99.860% * 99.7227% (0.73 10.00 3.70 70.98) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.92 +/- 0.81 0.053% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 8.97 +/- 0.94 0.056% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 11.05 +/- 0.82 0.014% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 10.62 +/- 0.43 0.016% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 16.78 +/- 0.89 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 19.59 +/- 1.37 0.000% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.968, support = 1.03, residual support = 3.59: QD1 ILE 56 - QD PHE 60 4.52 +/- 0.29 84.880% * 47.0422% (0.99 1.00 0.99 4.01) = 85.067% kept QD2 LEU 73 - QD PHE 60 6.59 +/- 0.86 14.005% * 49.9527% (0.84 1.00 1.24 1.20) = 14.904% kept T QG1 VAL 41 - QD PHE 60 10.21 +/- 0.54 0.638% * 1.6840% (0.18 10.00 0.02 0.02) = 0.023% HG3 LYS+ 121 - QD PHE 60 11.96 +/- 1.20 0.283% * 0.6605% (0.69 1.00 0.02 0.02) = 0.004% HG LEU 31 - QD PHE 60 12.51 +/- 0.73 0.193% * 0.6605% (0.69 1.00 0.02 0.02) = 0.003% Distance limit 3.91 A violated in 3 structures by 0.46 A, kept. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.38, residual support = 1.59: QB ALA 64 - QD PHE 60 4.00 +/- 0.25 100.000% *100.0000% (0.95 1.38 1.59) = 100.000% kept Distance limit 3.84 A violated in 1 structures by 0.20 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.09, residual support = 62.6: HN PHE 97 - QD PHE 97 3.30 +/- 0.48 99.526% * 99.3269% (0.97 4.09 62.60) = 99.998% kept HN LEU 115 - QD PHE 97 8.69 +/- 0.40 0.421% * 0.4855% (0.97 0.02 0.02) = 0.002% HN ASP- 113 - QD PHE 97 12.12 +/- 0.34 0.052% * 0.0996% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.07 +/- 1.61 0.001% * 0.0881% (0.18 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.651, support = 0.0199, residual support = 0.0199: HA THR 118 - QD PHE 97 5.05 +/- 0.31 73.225% * 16.5844% (0.61 0.02 0.02) = 68.994% kept HA ILE 119 - QD PHE 97 6.24 +/- 0.68 25.578% * 20.8964% (0.76 0.02 0.02) = 30.365% kept HD3 PRO 58 - QD PHE 97 11.66 +/- 0.44 0.499% * 7.6024% (0.28 0.02 0.02) = 0.216% HA2 GLY 109 - QD PHE 97 11.88 +/- 0.35 0.433% * 8.4394% (0.31 0.02 0.02) = 0.208% HA VAL 75 - QD PHE 97 13.28 +/- 0.58 0.225% * 14.3858% (0.53 0.02 0.02) = 0.184% HA ALA 84 - QD PHE 97 19.34 +/- 1.65 0.026% * 13.3093% (0.49 0.02 0.02) = 0.020% HB2 TRP 49 - QD PHE 97 21.31 +/- 0.50 0.013% * 18.7822% (0.69 0.02 0.02) = 0.014% Distance limit 4.18 A violated in 10 structures by 0.59 A, eliminated. Peak unassigned. Peak 142 (2.98, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.44, residual support = 62.6: O T HB2 PHE 97 - QD PHE 97 2.39 +/- 0.15 99.353% * 99.6874% (0.90 10.00 2.44 62.60) = 100.000% kept QE LYS+ 106 - QD PHE 97 6.91 +/- 0.49 0.195% * 0.1051% (0.95 1.00 0.02 11.11) = 0.000% HB3 PHE 60 - QD PHE 97 8.38 +/- 1.18 0.116% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 97 6.95 +/- 1.17 0.330% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 11.97 +/- 0.71 0.007% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.6: O T HB3 PHE 97 - QD PHE 97 2.61 +/- 0.17 99.952% * 99.7112% (1.00 10.00 2.74 62.60) = 100.000% kept HB2 GLN 116 - QD PHE 97 10.95 +/- 0.27 0.020% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 11.39 +/- 0.66 0.016% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 12.41 +/- 0.45 0.010% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 15.82 +/- 1.16 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.987, residual support = 2.48: QG1 VAL 107 - QD PHE 97 4.04 +/- 0.22 96.223% * 93.5561% (0.84 0.99 2.48) = 99.958% kept HG13 ILE 119 - QD PHE 97 7.45 +/- 0.94 3.423% * 0.9329% (0.41 0.02 0.02) = 0.035% QG1 VAL 24 - QD PHE 97 13.49 +/- 1.58 0.106% * 2.2693% (1.00 0.02 0.02) = 0.003% HD3 LYS+ 112 - QD PHE 97 13.04 +/- 0.96 0.097% * 2.2243% (0.98 0.02 0.02) = 0.002% HB3 LEU 31 - QD PHE 97 12.09 +/- 0.85 0.151% * 1.0174% (0.45 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.16 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 3.27, residual support = 17.9: HB2 LEU 104 - QD PHE 97 4.43 +/- 0.34 86.445% * 88.9888% (0.69 3.30 18.07) = 98.855% kept QG2 VAL 108 - QD PHE 97 6.77 +/- 0.57 8.739% * 9.7917% (0.53 0.47 0.02) = 1.100% kept QD1 ILE 119 - QD PHE 97 7.44 +/- 0.52 4.530% * 0.7431% (0.95 0.02 0.02) = 0.043% HB VAL 75 - QD PHE 97 11.97 +/- 1.07 0.285% * 0.4764% (0.61 0.02 0.02) = 0.002% Distance limit 4.08 A violated in 1 structures by 0.32 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.205, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.54 +/- 0.29 97.012% * 36.7154% (0.20 0.02 0.02) = 94.959% kept QG2 VAL 70 - QD PHE 97 4.65 +/- 0.54 2.988% * 63.2846% (0.34 0.02 0.02) = 5.041% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 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 7.70 +/- 0.60 96.263% * 85.0969% (1.00 0.02 0.02) = 99.325% kept QB ALA 47 - QD PHE 97 13.48 +/- 0.52 3.737% * 14.9031% (0.18 0.02 0.02) = 0.675% Distance limit 4.56 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 0.02, residual support = 19.5: HN LEU 115 - QD PHE 59 5.13 +/- 0.43 90.359% * 41.9018% (0.97 0.02 20.42) = 95.372% kept HN PHE 97 - QD PHE 59 9.14 +/- 0.55 3.029% * 41.9018% (0.97 0.02 0.02) = 3.197% kept HN ASP- 113 - QD PHE 59 8.03 +/- 0.36 6.604% * 8.5925% (0.20 0.02 0.02) = 1.429% kept HN ALA 12 - QD PHE 59 24.66 +/- 1.48 0.008% * 7.6039% (0.18 0.02 0.02) = 0.002% Distance limit 4.74 A violated in 7 structures by 0.35 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 2.66, residual support = 55.5: HA PHE 59 - QD PHE 59 2.65 +/- 0.50 93.382% * 69.4656% (0.61 2.70 56.40) = 97.316% kept HA ILE 56 - QD PHE 59 4.33 +/- 0.46 6.402% * 27.9187% (0.61 1.09 22.04) = 2.682% kept HA ASP- 113 - QD PHE 59 8.35 +/- 0.45 0.163% * 0.8456% (1.00 0.02 0.02) = 0.002% HA LEU 123 - QD PHE 59 10.14 +/- 1.01 0.043% * 0.4125% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 13.75 +/- 0.58 0.008% * 0.6786% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.02 +/- 1.03 0.001% * 0.5482% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 22.42 +/- 1.34 0.000% * 0.1308% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.996, support = 2.22, residual support = 19.8: T HA ILE 119 - QD PHE 59 3.96 +/- 0.22 94.342% * 57.6157% (1.00 10.00 2.25 20.17) = 96.134% kept T HA THR 118 - QD PHE 59 6.53 +/- 0.32 5.176% * 42.2265% (0.95 10.00 1.55 10.63) = 3.865% kept HA2 GLY 109 - QD PHE 59 10.01 +/- 0.62 0.389% * 0.0397% (0.69 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 17.14 +/- 0.63 0.015% * 0.0566% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 13.55 +/- 1.11 0.070% * 0.0114% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 84 - QD PHE 59 19.07 +/- 1.18 0.009% * 0.0501% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.54 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 = 56.4: O HB2 PHE 59 - QD PHE 59 2.49 +/- 0.13 99.730% * 97.5744% (0.97 2.44 56.40) = 99.998% kept QB PHE 55 - QD PHE 59 7.24 +/- 0.42 0.187% * 0.6345% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.31 +/- 0.91 0.044% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.67 +/- 0.71 0.019% * 0.5371% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.77 +/- 0.83 0.011% * 0.5703% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 11.97 +/- 1.03 0.009% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 56.4: O HB3 PHE 59 - QD PHE 59 2.51 +/- 0.14 99.998% * 99.7768% (0.97 2.86 56.40) = 100.000% kept HB3 TRP 49 - QD PHE 59 16.07 +/- 0.71 0.002% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.889, support = 0.02, residual support = 25.6: HB2 PRO 58 - QD PHE 59 5.83 +/- 0.60 58.822% * 31.0944% (0.99 0.02 37.66) = 67.919% kept HB2 GLN 116 - QD PHE 59 6.44 +/- 0.45 35.140% * 20.2947% (0.65 0.02 0.02) = 26.482% kept HB3 PHE 97 - QD PHE 59 8.66 +/- 0.42 5.950% * 25.1208% (0.80 0.02 0.02) = 5.551% kept HB2 GLU- 100 - QD PHE 59 17.97 +/- 0.56 0.072% * 16.5055% (0.53 0.02 0.02) = 0.044% HG3 GLU- 25 - QD PHE 59 23.31 +/- 1.09 0.016% * 6.9845% (0.22 0.02 0.02) = 0.004% Distance limit 4.37 A violated in 18 structures by 0.94 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.97, residual support = 22.0: T QG1 ILE 56 - QD PHE 59 3.18 +/- 0.66 99.699% * 99.7160% (0.97 10.00 1.97 22.04) = 100.000% kept QD LYS+ 106 - QD PHE 59 10.15 +/- 0.86 0.158% * 0.0357% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.26 +/- 0.91 0.033% * 0.1044% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.45 +/- 0.63 0.044% * 0.0393% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 12.44 +/- 1.35 0.061% * 0.0207% (0.20 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 17.84 +/- 1.14 0.005% * 0.0838% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.617, support = 1.54, residual support = 20.4: HB3 LEU 115 - QD PHE 59 2.52 +/- 0.70 83.243% * 66.6421% (0.65 1.50 20.42) = 93.999% kept HG LEU 115 - QD PHE 59 3.91 +/- 0.63 14.929% * 23.6223% (0.15 2.23 20.42) = 5.975% kept QB ALA 61 - QD PHE 59 5.92 +/- 0.31 0.894% * 0.9435% (0.69 0.02 1.06) = 0.014% QG LYS+ 66 - QD PHE 59 7.55 +/- 1.05 0.205% * 1.3256% (0.97 0.02 0.02) = 0.005% QB ALA 110 - QD PHE 59 6.68 +/- 0.63 0.353% * 0.6158% (0.45 0.02 0.02) = 0.004% QB ALA 120 - QD PHE 59 7.22 +/- 0.18 0.245% * 0.2119% (0.15 0.02 0.02) = 0.001% HB3 LEU 67 - QD PHE 59 9.71 +/- 0.75 0.044% * 1.1473% (0.84 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 9.37 +/- 1.42 0.049% * 0.7227% (0.53 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 59 12.23 +/- 1.26 0.015% * 1.3705% (1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 10.99 +/- 0.54 0.017% * 0.8886% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.05 +/- 1.37 0.006% * 0.5155% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 17.74 +/- 1.18 0.001% * 1.3256% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 17.81 +/- 2.66 0.002% * 0.6686% (0.49 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.464, support = 2.68, residual support = 17.8: T HG13 ILE 119 - QD PHE 59 2.94 +/- 0.77 75.268% * 67.8322% (0.41 10.00 3.00 20.17) = 87.415% kept T QG1 VAL 107 - QD PHE 59 4.04 +/- 0.56 23.131% * 31.7671% (0.84 10.00 0.46 1.11) = 12.581% kept HD3 LYS+ 112 - QD PHE 59 7.05 +/- 1.06 1.592% * 0.1617% (0.98 1.00 0.02 0.02) = 0.004% QG1 VAL 24 - QD PHE 59 15.65 +/- 1.64 0.007% * 0.1650% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 17.62 +/- 1.04 0.003% * 0.0740% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.895, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 7.66 +/- 0.92 69.452% * 60.0043% (0.98 0.02 0.02) = 86.351% kept HG3 LYS+ 121 - QD PHE 59 9.36 +/- 0.48 23.301% * 22.9752% (0.38 0.02 0.02) = 11.093% kept HB3 LEU 104 - QD PHE 59 11.31 +/- 0.46 7.247% * 17.0205% (0.28 0.02 0.02) = 2.556% kept Distance limit 4.56 A violated in 19 structures by 2.60 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 2.88, residual support = 18.4: QD2 LEU 115 - QD PHE 59 2.02 +/- 0.64 73.861% * 71.8955% (0.98 3.07 20.42) = 89.762% kept QD1 LEU 63 - QD PHE 59 2.76 +/- 0.52 22.842% * 26.4922% (0.92 1.20 0.54) = 10.229% kept QD2 LEU 63 - QD PHE 59 3.95 +/- 0.82 3.291% * 0.1631% (0.34 0.02 0.54) = 0.009% QD1 LEU 104 - QD PHE 59 10.42 +/- 0.42 0.004% * 0.3830% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 11.60 +/- 1.00 0.002% * 0.4415% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 15.34 +/- 1.60 0.000% * 0.4616% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 16.03 +/- 2.12 0.000% * 0.1631% (0.34 0.02 0.02) = 0.000% Distance limit 4.07 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 = 2.94, residual support = 20.4: T QD1 LEU 115 - QD PHE 59 3.19 +/- 0.60 97.955% * 99.9042% (0.84 10.00 2.94 20.42) = 99.999% kept QB ALA 64 - QD PHE 59 6.82 +/- 0.45 1.846% * 0.0185% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 10.58 +/- 1.50 0.200% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 20.4: T HA LEU 115 - QE PHE 59 2.75 +/- 0.66 99.043% * 98.8229% (0.73 10.00 1.50 20.42) = 99.998% kept HA GLU- 114 - QE PHE 59 6.72 +/- 0.58 0.690% * 0.1811% (1.00 1.00 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 11.68 +/- 0.47 0.047% * 0.3591% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.45 +/- 0.93 0.204% * 0.0318% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.84 +/- 1.50 0.006% * 0.1574% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 15.58 +/- 1.62 0.005% * 0.1779% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 17.15 +/- 1.77 0.004% * 0.1246% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 19.93 +/- 1.79 0.002% * 0.1453% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 1.87, residual support = 10.6: T HB THR 118 - QE PHE 59 2.68 +/- 0.79 99.983% * 99.7459% (0.95 10.00 1.87 10.63) = 100.000% kept HB THR 39 - QE PHE 59 15.14 +/- 1.18 0.008% * 0.0507% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.79 +/- 1.40 0.004% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HA ILE 89 - QE PHE 59 18.90 +/- 1.27 0.002% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.38 +/- 1.27 0.002% * 0.0465% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 21.92 +/- 2.52 0.001% * 0.0198% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.807, support = 0.637, residual support = 1.08: HB VAL 107 - QE PHE 59 3.42 +/- 1.13 88.247% * 71.9515% (0.80 0.65 1.11) = 96.948% kept QE LYS+ 112 - QE PHE 59 6.69 +/- 1.16 9.314% * 21.3299% (1.00 0.16 0.02) = 3.033% kept HB3 ASP- 62 - QE PHE 59 6.64 +/- 0.72 2.295% * 0.3731% (0.14 0.02 6.34) = 0.013% HB3 PHE 45 - QE PHE 59 11.08 +/- 1.57 0.135% * 2.7504% (1.00 0.02 0.02) = 0.006% QG GLN 32 - QE PHE 59 18.71 +/- 1.61 0.004% * 0.6873% (0.25 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 21.50 +/- 1.74 0.002% * 1.6719% (0.61 0.02 0.02) = 0.000% HB3 ASP- 86 - QE PHE 59 21.88 +/- 2.69 0.002% * 1.2358% (0.45 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.723, support = 3.97, residual support = 20.1: HG12 ILE 119 - QE PHE 59 2.95 +/- 0.71 96.326% * 85.2785% (0.73 3.99 20.17) = 99.564% kept HB2 ASP- 44 - QE PHE 59 7.45 +/- 2.28 3.029% * 11.7527% (0.99 0.40 0.02) = 0.431% HB3 PHE 72 - QE PHE 59 9.04 +/- 1.76 0.592% * 0.5879% (1.00 0.02 0.02) = 0.004% QG GLU- 15 - QE PHE 59 14.74 +/- 1.51 0.016% * 0.5574% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 14.41 +/- 1.60 0.024% * 0.1469% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 17.65 +/- 1.49 0.006% * 0.5879% (1.00 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 18.23 +/- 1.18 0.004% * 0.5776% (0.98 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 19.84 +/- 1.80 0.003% * 0.2010% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 23.75 +/- 1.71 0.001% * 0.3100% (0.53 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.66, support = 2.87, residual support = 13.9: HG13 ILE 119 - QE PHE 59 3.36 +/- 0.87 33.401% * 78.3210% (0.73 3.65 20.17) = 66.996% kept QG1 VAL 107 - QE PHE 59 2.73 +/- 0.89 64.342% * 20.0095% (0.53 1.29 1.11) = 32.971% kept HD3 LYS+ 112 - QE PHE 59 8.26 +/- 1.48 2.245% * 0.5587% (0.95 0.02 0.02) = 0.032% QG1 VAL 24 - QE PHE 59 15.40 +/- 1.93 0.003% * 0.5123% (0.87 0.02 0.02) = 0.000% QB ALA 20 - QE PHE 59 13.29 +/- 1.43 0.008% * 0.1473% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 16.51 +/- 1.82 0.002% * 0.4513% (0.76 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.736, support = 1.98, residual support = 12.7: T QD2 LEU 115 - QE PHE 59 3.28 +/- 0.57 19.760% * 85.1309% (0.87 10.00 2.91 20.42) = 61.390% kept T QD1 LEU 63 - QE PHE 59 2.48 +/- 0.73 80.187% * 13.1933% (0.53 10.00 0.51 0.54) = 38.609% kept T QD1 LEU 104 - QE PHE 59 8.86 +/- 0.70 0.037% * 0.9792% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QE PHE 59 11.19 +/- 1.68 0.011% * 0.5163% (0.53 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 15.43 +/- 2.21 0.002% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 15.88 +/- 2.72 0.001% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 13.92 +/- 1.34 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.93 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 = 2.9, residual support = 19.9: QD1 LEU 115 - QE PHE 59 4.65 +/- 0.62 88.762% * 79.9161% (0.45 2.96 20.42) = 97.374% kept QB ALA 64 - QE PHE 59 7.34 +/- 0.76 9.659% * 19.7487% (0.45 0.73 0.02) = 2.618% kept QG1 VAL 75 - QE PHE 59 10.66 +/- 1.96 1.579% * 0.3352% (0.28 0.02 0.02) = 0.007% Distance limit 4.52 A violated in 1 structures by 0.26 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.74, residual support = 10.6: QG2 THR 118 - QE PHE 59 2.07 +/- 0.54 100.000% *100.0000% (0.80 3.74 10.63) = 100.000% kept Distance limit 4.41 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 = 0.981, support = 1.09, residual support = 70.3: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 89.458% * 89.7905% (0.99 1.10 70.98) = 99.003% kept QE PHE 59 - QE PHE 60 4.72 +/- 1.72 10.528% * 7.6833% (0.28 0.33 20.62) = 0.997% HN LYS+ 66 - QE PHE 60 9.77 +/- 0.47 0.013% * 1.2631% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 15.99 +/- 1.21 0.001% * 1.2631% (0.76 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.801, support = 1.4, residual support = 4.36: HB2 ASP- 44 - QE PHE 60 2.81 +/- 0.72 86.780% * 19.7241% (0.76 0.75 2.79) = 64.195% kept HB3 PHE 72 - QE PHE 60 4.40 +/- 1.09 12.425% * 76.8008% (0.87 2.57 7.17) = 35.790% kept HG12 ILE 119 - QE PHE 60 8.26 +/- 0.82 0.475% * 0.6746% (0.98 0.02 0.02) = 0.012% HB2 ASP- 105 - QE PHE 60 9.08 +/- 1.92 0.226% * 0.1532% (0.22 0.02 0.02) = 0.001% HG3 MET 92 - QE PHE 60 12.31 +/- 1.64 0.041% * 0.3897% (0.57 0.02 0.02) = 0.001% QG GLU- 15 - QE PHE 60 12.22 +/- 1.09 0.023% * 0.4452% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 60 14.12 +/- 1.30 0.012% * 0.5511% (0.80 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 15.62 +/- 1.35 0.008% * 0.6353% (0.92 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 14.61 +/- 0.76 0.008% * 0.4728% (0.69 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 21.00 +/- 1.80 0.001% * 0.1532% (0.22 0.02 0.02) = 0.000% Distance limit 4.75 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 = 0.984, support = 1.87, residual support = 5.68: HB VAL 42 - QE PHE 60 5.11 +/- 1.25 45.770% * 59.4487% (1.00 1.00 2.00 6.38) = 86.666% kept HB3 LEU 73 - QE PHE 60 6.03 +/- 0.81 11.698% * 32.7293% (0.98 1.00 1.12 1.20) = 12.194% kept HB3 LYS+ 74 - QE PHE 60 7.24 +/- 1.27 12.636% * 2.3766% (0.25 1.00 0.32 0.02) = 0.957% HB3 PRO 93 - QE PHE 60 6.18 +/- 1.62 26.134% * 0.1657% (0.28 1.00 0.02 0.02) = 0.138% HG3 LYS+ 65 - QE PHE 60 10.75 +/- 1.06 0.767% * 0.5945% (1.00 1.00 0.02 0.02) = 0.015% HG3 LYS+ 106 - QE PHE 60 10.24 +/- 1.78 0.536% * 0.4977% (0.84 1.00 0.02 0.02) = 0.009% QB LEU 98 - QE PHE 60 9.42 +/- 1.51 0.831% * 0.2900% (0.49 1.00 0.02 0.02) = 0.008% T QB ALA 84 - QE PHE 60 13.51 +/- 1.06 0.084% * 1.4857% (0.25 10.00 0.02 0.02) = 0.004% HB2 LYS+ 112 - QE PHE 60 11.79 +/- 0.93 0.212% * 0.5500% (0.92 1.00 0.02 0.02) = 0.004% HG LEU 98 - QE PHE 60 10.02 +/- 1.96 0.829% * 0.1043% (0.18 1.00 0.02 0.02) = 0.003% HD3 LYS+ 121 - QE PHE 60 11.52 +/- 2.27 0.380% * 0.1326% (0.22 1.00 0.02 0.02) = 0.002% HG3 LYS+ 33 - QE PHE 60 14.12 +/- 0.89 0.059% * 0.5945% (1.00 1.00 0.02 0.02) = 0.001% HG3 LYS+ 102 - QE PHE 60 16.31 +/- 2.11 0.036% * 0.5750% (0.97 1.00 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 17.23 +/- 1.79 0.026% * 0.4553% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 3 structures by 0.30 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 0.987, residual support = 4.0: T QD1 ILE 56 - QE PHE 60 5.36 +/- 0.49 96.981% * 98.3396% (0.20 10.00 0.99 4.01) = 99.973% kept QD2 LEU 123 - QE PHE 60 11.31 +/- 0.95 1.619% * 0.9294% (0.92 1.00 0.02 0.02) = 0.016% HG3 LYS+ 121 - QE PHE 60 11.67 +/- 1.76 1.400% * 0.7311% (0.73 1.00 0.02 0.02) = 0.011% Distance limit 4.98 A violated in 6 structures by 0.44 A, kept. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.89, residual support = 5.7: QG1 VAL 42 - QE PHE 60 2.88 +/- 1.17 88.253% * 39.1299% (0.34 2.00 6.38) = 85.776% kept QB ALA 64 - QE PHE 60 5.42 +/- 0.43 9.468% * 60.3558% (0.84 1.26 1.59) = 14.195% kept QB ALA 47 - QE PHE 60 9.00 +/- 1.44 2.279% * 0.5143% (0.45 0.02 0.02) = 0.029% Distance limit 4.57 A violated in 0 structures by 0.01 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 2.1, residual support = 3.83: HB2 ASP- 44 - QD PHE 60 3.03 +/- 0.61 76.452% * 47.4943% (0.87 2.00 2.79) = 76.205% kept HB3 PHE 72 - QD PHE 60 3.94 +/- 0.74 22.544% * 50.2847% (0.76 2.40 7.17) = 23.791% kept HG12 ILE 119 - QD PHE 60 7.16 +/- 0.77 0.920% * 0.1868% (0.34 0.02 0.02) = 0.004% QG GLU- 15 - QD PHE 60 11.94 +/- 0.89 0.030% * 0.5179% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 13.85 +/- 1.33 0.015% * 0.4573% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 12.69 +/- 1.10 0.029% * 0.0959% (0.18 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 16.19 +/- 0.98 0.007% * 0.3761% (0.69 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 20.70 +/- 1.55 0.001% * 0.4910% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 20.08 +/- 0.86 0.001% * 0.0959% (0.18 0.02 0.02) = 0.000% Distance limit 4.81 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 = 2.99, residual support = 81.3: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.995% * 99.3126% (0.87 2.99 81.33) = 100.000% kept HD22 ASN 28 - QD PHE 72 12.84 +/- 0.55 0.003% * 0.4961% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 12.99 +/- 0.53 0.003% * 0.1912% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 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 = 2.95, residual support = 7.16: QD PHE 60 - QD PHE 72 2.82 +/- 0.60 98.586% * 98.5014% (0.76 2.95 7.17) = 99.997% kept HN LYS+ 66 - QD PHE 72 6.75 +/- 0.33 1.228% * 0.2427% (0.28 0.02 0.02) = 0.003% HE3 TRP 27 - QD PHE 72 8.88 +/- 0.81 0.169% * 0.2177% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 13.45 +/- 0.46 0.016% * 0.1728% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 19.06 +/- 0.73 0.002% * 0.8653% (0.99 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.244, support = 2.08, residual support = 8.44: QE PHE 60 - QD PHE 72 3.57 +/- 0.86 89.509% * 44.9934% (0.18 2.27 7.17) = 88.992% kept HN LEU 63 - QD PHE 72 5.84 +/- 0.38 10.293% * 48.3714% (0.80 0.53 18.72) = 11.002% kept HN ILE 56 - QD PHE 72 12.04 +/- 0.47 0.102% * 1.5570% (0.69 0.02 0.02) = 0.004% HD21 ASN 28 - QD PHE 72 13.67 +/- 0.50 0.045% * 2.0329% (0.90 0.02 0.02) = 0.002% HN LYS+ 111 - QD PHE 72 13.86 +/- 0.49 0.043% * 0.6996% (0.31 0.02 0.02) = 0.001% HZ2 TRP 87 - QD PHE 72 22.34 +/- 1.81 0.003% * 1.6460% (0.73 0.02 0.02) = 0.000% HN ALA 84 - QD PHE 72 20.11 +/- 0.99 0.005% * 0.6996% (0.31 0.02 0.02) = 0.000% Distance limit 4.71 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 = 5.48, residual support = 81.3: HN PHE 72 - QD PHE 72 2.66 +/- 0.31 99.976% * 99.8189% (0.98 5.48 81.33) = 100.000% kept HN LEU 104 - QD PHE 72 11.09 +/- 0.34 0.024% * 0.1811% (0.49 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.717, support = 2.22, residual support = 81.3: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.804% * 64.2265% (0.69 10.00 2.99 81.33) = 61.268% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.189% * 35.7280% (0.76 10.00 1.00 81.33) = 38.732% kept QE PHE 45 - QE PHE 72 10.03 +/- 0.75 0.006% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.715, support = 0.939, residual support = 6.44: QD PHE 60 - QE PHE 72 4.11 +/- 0.89 75.341% * 71.9418% (0.76 0.94 7.17) = 89.859% kept HN LYS+ 66 - QE PHE 72 5.28 +/- 0.40 24.280% * 25.1848% (0.28 0.91 0.02) = 10.138% kept HE3 TRP 27 - QE PHE 72 10.65 +/- 0.88 0.303% * 0.4981% (0.25 0.02 0.02) = 0.003% QD PHE 55 - QE PHE 72 13.08 +/- 0.71 0.071% * 0.3953% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 72 20.85 +/- 0.85 0.005% * 1.9799% (0.99 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.04 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 81.3: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 81.33) = 100.000% kept HN ALA 47 - HZ PHE 72 17.25 +/- 0.80 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 17.13 +/- 0.78 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.2, residual support = 81.3: HA PHE 72 - QD PHE 72 3.02 +/- 0.17 99.839% * 99.8193% (0.90 4.20 81.33) = 100.000% kept HA MET 96 - QD PHE 72 8.97 +/- 0.45 0.161% * 0.1807% (0.34 0.02 0.02) = 0.000% Distance limit 4.71 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 = 0.335, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 9.32 +/- 0.47 85.969% * 9.9133% (0.22 0.02 0.02) = 73.071% kept HA THR 23 - QD PHE 72 14.61 +/- 0.89 6.482% * 28.8048% (0.65 0.02 0.02) = 16.010% kept HA ASP- 78 - QD PHE 72 17.78 +/- 0.39 1.794% * 41.1037% (0.92 0.02 0.02) = 6.321% kept HB THR 23 - QD PHE 72 15.77 +/- 0.52 3.843% * 7.7981% (0.18 0.02 0.02) = 2.569% kept HA LEU 80 - QD PHE 72 17.78 +/- 1.02 1.912% * 12.3802% (0.28 0.02 0.02) = 2.029% kept Distance limit 4.67 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.505, support = 3.46, residual support = 63.2: O T HB2 PHE 72 - QD PHE 72 2.45 +/- 0.14 86.405% * 17.6413% (0.20 10.00 3.74 81.33) = 57.715% kept T HA ALA 64 - QD PHE 72 3.41 +/- 0.30 13.571% * 82.2895% (0.92 10.00 3.08 38.48) = 42.285% kept QE LYS+ 66 - QD PHE 72 9.96 +/- 0.39 0.020% * 0.0222% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD PHE 72 13.94 +/- 0.75 0.003% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.55, residual support = 81.3: O T HB3 PHE 72 - QD PHE 72 2.40 +/- 0.09 97.536% * 99.4111% (0.98 10.00 4.55 81.33) = 99.998% kept HB2 ASP- 44 - QD PHE 72 4.72 +/- 0.41 2.065% * 0.0936% (0.92 1.00 0.02 0.02) = 0.002% QG GLU- 15 - QD PHE 72 6.91 +/- 1.24 0.337% * 0.0847% (0.84 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 9.82 +/- 1.16 0.029% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 9.65 +/- 0.96 0.028% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.34 +/- 0.63 0.003% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.40 +/- 1.45 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 19.82 +/- 0.71 0.000% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.37 +/- 1.02 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.876, residual support = 5.77: T HB VAL 42 - QD PHE 72 3.43 +/- 0.48 95.336% * 64.8887% (0.80 10.00 0.83 5.50) = 98.764% kept HB3 LEU 73 - QD PHE 72 6.69 +/- 0.38 2.355% * 32.7262% (0.73 1.00 4.61 27.58) = 1.230% kept HG3 LYS+ 65 - QD PHE 72 7.98 +/- 0.54 0.856% * 0.1565% (0.80 1.00 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD PHE 72 8.21 +/- 0.43 0.715% * 0.1107% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 9.08 +/- 0.52 0.364% * 0.1633% (0.84 1.00 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 72 10.30 +/- 0.91 0.187% * 0.1696% (0.87 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 112 - QD PHE 72 16.07 +/- 0.63 0.012% * 1.1857% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.13 +/- 1.50 0.043% * 0.1938% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 12.67 +/- 1.81 0.070% * 0.1028% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.84 +/- 0.44 0.042% * 0.0952% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 15.92 +/- 0.79 0.014% * 0.1343% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 17.28 +/- 1.97 0.008% * 0.0734% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.411, support = 1.5, residual support = 35.4: T QD1 LEU 67 - QD PHE 72 4.44 +/- 0.82 83.105% * 97.5868% (0.41 10.00 1.50 35.44) = 99.923% kept T QD1 ILE 119 - QD PHE 72 8.26 +/- 0.45 2.617% * 1.6652% (0.53 10.00 0.02 0.02) = 0.054% QD2 LEU 40 - QD PHE 72 6.66 +/- 0.41 9.709% * 0.1419% (0.45 1.00 0.02 0.02) = 0.017% HB VAL 75 - QD PHE 72 10.58 +/- 0.86 0.655% * 0.3102% (0.98 1.00 0.02 0.02) = 0.003% HG3 LYS+ 74 - QD PHE 72 8.53 +/- 0.48 2.204% * 0.0705% (0.22 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QD PHE 72 10.50 +/- 0.37 0.647% * 0.0789% (0.25 1.00 0.02 0.02) = 0.001% QG2 ILE 103 - QD PHE 72 11.17 +/- 0.44 0.452% * 0.0977% (0.31 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - QD PHE 72 10.90 +/- 0.84 0.611% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.10 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 27.6: QD2 LEU 73 - QD PHE 72 4.95 +/- 0.14 74.925% * 98.8915% (0.95 5.25 27.58) = 99.961% kept QG1 VAL 43 - QD PHE 72 6.45 +/- 0.30 15.881% * 0.0614% (0.15 0.02 0.02) = 0.013% QD1 ILE 56 - QD PHE 72 9.02 +/- 0.33 2.121% * 0.3945% (0.99 0.02 0.02) = 0.011% QG1 VAL 41 - QD PHE 72 7.67 +/- 0.33 5.643% * 0.1107% (0.28 0.02 0.02) = 0.008% HG LEU 31 - QD PHE 72 10.40 +/- 1.09 1.032% * 0.3325% (0.84 0.02 0.02) = 0.005% HG3 LYS+ 121 - QD PHE 72 12.18 +/- 0.92 0.398% * 0.2094% (0.53 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.25 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.89, residual support = 38.5: T QB ALA 64 - QD PHE 72 2.56 +/- 0.29 99.945% * 99.9781% (0.80 10.00 4.89 38.48) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.76 +/- 0.87 0.055% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 1.84, residual support = 35.8: T QG2 VAL 70 - QD PHE 72 2.94 +/- 0.43 100.000% *100.0000% (0.65 10.00 1.84 35.78) = 100.000% kept Distance limit 4.46 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 = 3.97, residual support = 38.5: T HA ALA 64 - QE PHE 72 2.43 +/- 0.30 99.925% * 99.5248% (0.38 10.00 3.97 38.48) = 100.000% kept QE LYS+ 66 - QE PHE 72 8.45 +/- 0.34 0.072% * 0.2123% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - QE PHE 72 14.69 +/- 0.80 0.003% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 35.8: T HB VAL 70 - QE PHE 72 2.13 +/- 0.55 99.621% * 98.7668% (0.99 10.00 3.30 35.78) = 99.999% kept T QG GLN 17 - QE PHE 72 7.52 +/- 0.61 0.135% * 0.9617% (0.97 10.00 0.02 0.02) = 0.001% HB2 MET 96 - QE PHE 72 8.72 +/- 0.83 0.166% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 10.12 +/- 0.83 0.045% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.14 +/- 1.19 0.010% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 12.03 +/- 2.17 0.021% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 18.53 +/- 0.40 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 16.14 +/- 0.72 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.05, residual support = 35.4: T HB2 LEU 67 - QE PHE 72 2.76 +/- 0.47 96.049% * 98.9499% (0.45 10.00 3.05 35.44) = 99.997% kept HB VAL 18 - QE PHE 72 6.72 +/- 0.99 1.830% * 0.0491% (0.22 1.00 0.02 7.48) = 0.001% HG2 PRO 68 - QE PHE 72 7.54 +/- 0.66 0.426% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% QB GLU- 15 - QE PHE 72 7.54 +/- 1.40 1.144% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE PHE 72 8.13 +/- 0.35 0.245% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.39 +/- 0.55 0.242% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.20 +/- 0.83 0.027% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.01 +/- 0.61 0.018% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.12 +/- 0.72 0.017% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 18.76 +/- 0.50 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 3.05, residual support = 35.4: HB3 LEU 67 - QE PHE 72 3.04 +/- 0.86 94.939% * 89.2299% (0.38 3.05 35.44) = 99.950% kept QB ALA 61 - QE PHE 72 6.63 +/- 0.56 1.857% * 0.8203% (0.53 0.02 0.02) = 0.018% HG12 ILE 19 - QE PHE 72 8.02 +/- 1.16 1.094% * 1.3023% (0.84 0.02 0.02) = 0.017% QG LYS+ 66 - QE PHE 72 7.01 +/- 0.43 1.430% * 0.3471% (0.22 0.02 0.02) = 0.006% QB LEU 98 - QE PHE 72 9.17 +/- 0.57 0.271% * 1.0086% (0.65 0.02 0.02) = 0.003% HD3 LYS+ 121 - QE PHE 72 11.10 +/- 1.87 0.178% * 1.4393% (0.92 0.02 0.02) = 0.003% HB3 LYS+ 74 - QE PHE 72 10.31 +/- 0.46 0.130% * 1.3983% (0.90 0.02 0.02) = 0.002% QB ALA 110 - QE PHE 72 11.91 +/- 0.84 0.064% * 1.1915% (0.76 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 72 13.87 +/- 1.38 0.030% * 0.5852% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 17.97 +/- 2.67 0.005% * 1.1322% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 18.96 +/- 2.07 0.003% * 1.5453% (0.99 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.07 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.1, residual support = 35.4: T QD1 LEU 67 - QE PHE 72 2.82 +/- 0.27 97.947% * 98.1791% (0.41 10.00 4.10 35.44) = 99.992% kept T QD1 ILE 119 - QE PHE 72 7.01 +/- 0.53 0.494% * 1.2564% (0.53 10.00 0.02 0.02) = 0.006% QD2 LEU 40 - QE PHE 72 5.97 +/- 0.34 1.335% * 0.1071% (0.45 1.00 0.02 0.02) = 0.001% HB2 LEU 104 - QE PHE 72 9.44 +/- 0.61 0.088% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 12.45 +/- 0.95 0.016% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.82 +/- 0.68 0.039% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.46 +/- 0.55 0.044% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.08 +/- 0.93 0.037% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.682, support = 4.3, residual support = 20.1: HB3 LEU 63 - QE PHE 72 2.56 +/- 1.04 67.512% * 80.4926% (0.73 4.31 18.72) = 92.075% kept QG1 VAL 70 - QE PHE 72 3.20 +/- 0.56 24.937% * 18.7109% (0.18 4.16 35.78) = 7.906% kept QD1 LEU 40 - QE PHE 72 4.02 +/- 0.48 5.572% * 0.1587% (0.31 0.02 0.02) = 0.015% QG1 VAL 18 - QE PHE 72 5.82 +/- 1.22 1.973% * 0.1282% (0.25 0.02 7.48) = 0.004% QG1 VAL 108 - QE PHE 72 12.61 +/- 0.74 0.006% * 0.5096% (0.99 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.906, support = 3.75, residual support = 18.7: QD1 LEU 63 - QE PHE 72 2.87 +/- 0.66 71.671% * 52.8139% (0.98 3.53 18.72) = 74.846% kept QD2 LEU 63 - QE PHE 72 3.50 +/- 0.58 27.493% * 46.2653% (0.69 4.41 18.72) = 25.151% kept QD1 LEU 73 - QE PHE 72 8.44 +/- 0.23 0.166% * 0.2992% (0.98 0.02 27.58) = 0.001% QD2 LEU 115 - QE PHE 72 8.06 +/- 0.73 0.204% * 0.2217% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 8.50 +/- 0.48 0.138% * 0.1369% (0.45 0.02 0.02) = 0.000% QG2 VAL 41 - QE PHE 72 7.57 +/- 0.32 0.321% * 0.0535% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 15.03 +/- 1.66 0.006% * 0.2097% (0.69 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.679, support = 4.01, residual support = 37.2: QB ALA 64 - QE PHE 72 2.88 +/- 0.41 53.226% * 95.0339% (0.69 4.17 38.48) = 96.064% kept QG1 VAL 42 - QE PHE 72 2.94 +/- 0.65 46.766% * 4.4321% (0.49 0.27 5.50) = 3.936% kept QB ALA 47 - QE PHE 72 13.72 +/- 0.67 0.004% * 0.4026% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 14.31 +/- 1.20 0.003% * 0.1314% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.8: T QG2 VAL 70 - QE PHE 72 2.34 +/- 0.43 100.000% *100.0000% (0.90 10.00 4.44 35.78) = 100.000% kept Distance limit 3.93 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 = 2.47, residual support = 38.5: T HA ALA 64 - HZ PHE 72 2.66 +/- 0.45 99.877% * 99.7900% (0.65 10.00 2.47 38.48) = 100.000% kept QE LYS+ 66 - HZ PHE 72 8.67 +/- 0.39 0.120% * 0.0812% (0.53 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HZ PHE 72 17.11 +/- 0.96 0.002% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.8: T HB VAL 70 - HZ PHE 72 3.16 +/- 1.01 99.180% * 98.2503% (0.92 10.00 3.30 35.78) = 99.994% kept T QG GLN 17 - HZ PHE 72 9.35 +/- 0.62 0.309% * 1.0272% (0.97 10.00 0.02 0.02) = 0.003% T HB2 MET 96 - HZ PHE 72 10.58 +/- 1.05 0.410% * 0.5600% (0.53 10.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HZ PHE 72 13.97 +/- 2.33 0.047% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 13.60 +/- 1.29 0.051% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 21.83 +/- 0.46 0.003% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.02 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.4: T HB2 LEU 67 - HZ PHE 72 2.56 +/- 0.48 99.552% * 98.9499% (0.45 10.00 2.96 35.44) = 100.000% kept HG2 PRO 68 - HZ PHE 72 8.53 +/- 1.16 0.087% * 0.1767% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HZ PHE 72 8.34 +/- 1.11 0.220% * 0.0491% (0.22 1.00 0.02 7.48) = 0.000% HB ILE 19 - HZ PHE 72 10.16 +/- 0.36 0.037% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 13.16 +/- 1.17 0.013% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 9.69 +/- 1.44 0.045% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 13.99 +/- 0.76 0.007% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.35 +/- 0.59 0.031% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.86 +/- 1.08 0.008% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.07 +/- 0.58 0.000% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 35.4: HB3 LEU 67 - HZ PHE 72 3.31 +/- 0.99 95.347% * 88.9298% (0.38 2.96 35.44) = 99.962% kept QB ALA 61 - HZ PHE 72 7.91 +/- 0.47 1.381% * 0.8432% (0.53 0.02 0.02) = 0.014% QG LYS+ 66 - HZ PHE 72 7.06 +/- 0.42 2.314% * 0.3568% (0.22 0.02 0.02) = 0.010% HD3 LYS+ 121 - HZ PHE 72 12.02 +/- 2.17 0.311% * 1.4794% (0.92 0.02 0.02) = 0.005% HG12 ILE 19 - HZ PHE 72 10.15 +/- 1.28 0.255% * 1.3386% (0.84 0.02 0.02) = 0.004% QB LEU 98 - HZ PHE 72 10.49 +/- 0.64 0.246% * 1.0367% (0.65 0.02 0.02) = 0.003% HB3 LYS+ 74 - HZ PHE 72 12.68 +/- 0.45 0.069% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 14.14 +/- 1.06 0.047% * 1.2247% (0.76 0.02 0.02) = 0.001% QB ALA 12 - HZ PHE 72 16.38 +/- 1.58 0.022% * 0.6015% (0.38 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 21.21 +/- 3.04 0.004% * 1.1637% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 22.33 +/- 2.37 0.003% * 1.5884% (0.99 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.4: T QD1 LEU 67 - HZ PHE 72 2.52 +/- 0.59 99.173% * 96.1534% (0.41 10.00 4.00 35.44) = 99.997% kept T QD1 ILE 119 - HZ PHE 72 7.90 +/- 0.85 0.205% * 1.2305% (0.53 10.00 0.02 0.02) = 0.003% QD2 LEU 40 - HZ PHE 72 6.55 +/- 0.38 0.551% * 0.1049% (0.45 1.00 0.02 0.02) = 0.001% T HB VAL 75 - HZ PHE 72 15.11 +/- 1.06 0.005% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 10.27 +/- 0.95 0.032% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 12.20 +/- 0.94 0.013% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.88 +/- 0.54 0.011% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.09 +/- 1.13 0.010% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.813, support = 2.98, residual support = 22.7: T HB3 LEU 63 - HZ PHE 72 3.10 +/- 0.97 54.938% * 71.5017% (0.95 10.00 3.26 18.72) = 76.788% kept T QG1 VAL 70 - HZ PHE 72 3.48 +/- 0.66 41.854% * 28.3684% (0.38 10.00 2.04 35.78) = 23.210% kept QG1 VAL 18 - HZ PHE 72 7.33 +/- 1.38 1.978% * 0.0368% (0.49 1.00 0.02 7.48) = 0.001% QD1 LEU 123 - HZ PHE 72 6.93 +/- 1.23 0.948% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HZ PHE 72 8.09 +/- 0.59 0.273% * 0.0150% (0.20 1.00 0.02 19.13) = 0.000% QG1 VAL 108 - HZ PHE 72 14.85 +/- 0.98 0.009% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.815, support = 2.51, residual support = 18.7: QD2 LEU 63 - HZ PHE 72 3.56 +/- 1.17 72.396% * 31.4016% (0.69 2.06 18.72) = 56.356% kept QD1 LEU 63 - HZ PHE 72 4.25 +/- 0.88 26.170% * 67.2619% (0.98 3.10 18.72) = 43.636% kept QD1 LEU 73 - HZ PHE 72 10.24 +/- 0.27 0.236% * 0.4343% (0.98 0.02 27.58) = 0.003% QD2 LEU 115 - HZ PHE 72 9.41 +/- 0.93 0.302% * 0.3217% (0.73 0.02 0.02) = 0.002% QD1 LEU 104 - HZ PHE 72 9.06 +/- 0.71 0.417% * 0.1986% (0.45 0.02 0.02) = 0.002% QG2 VAL 41 - HZ PHE 72 8.96 +/- 0.36 0.471% * 0.0776% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 17.76 +/- 1.89 0.009% * 0.3043% (0.69 0.02 0.02) = 0.000% Distance limit 4.67 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 = 35.8: T QG2 VAL 70 - HZ PHE 72 2.89 +/- 0.38 100.000% *100.0000% (0.90 10.00 4.44 35.78) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.88, residual support = 69.3: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.88 69.26) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.3: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 69.26) = 100.000% kept HE1 TRP 87 - HN ILE 56 19.99 +/- 1.43 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 69.3: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.999% * 99.7206% (0.98 10.00 1.00 69.26) = 100.000% kept QD PHE 97 - HE3 TRP 87 21.83 +/- 2.67 0.000% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 19.38 +/- 1.39 0.001% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 69.3: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.999% * 95.7740% (0.99 1.00 69.26) = 100.000% kept HD21 ASN 28 - HH2 TRP 87 19.22 +/- 2.98 0.001% * 1.8943% (0.98 0.02 0.02) = 0.000% QE PHE 60 - HH2 TRP 87 20.31 +/- 2.23 0.000% * 0.9407% (0.49 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 24.02 +/- 1.74 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 29.25 +/- 2.20 0.000% * 0.7945% (0.41 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 69.3: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 98.902% * 97.3925% (0.90 1.00 69.26) = 100.000% kept HN PHE 59 - HN ILE 56 5.38 +/- 0.25 1.096% * 0.0262% (0.01 0.02 22.04) = 0.000% HN HIS 122 - HN ILE 56 16.23 +/- 0.35 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HN HIS 122 - HZ2 TRP 87 28.69 +/- 3.83 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 25.30 +/- 1.89 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 24.02 +/- 1.74 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.84, support = 0.0199, residual support = 0.0199: HZ2 TRP 27 - HZ2 TRP 87 17.02 +/- 3.94 33.273% * 81.3674% (0.87 0.02 0.02) = 96.745% kept HZ2 TRP 27 - HN ILE 56 19.38 +/- 0.93 10.375% * 3.5312% (0.04 0.02 0.02) = 1.309% kept HZ PHE 72 - HN ILE 56 14.67 +/- 1.04 54.975% * 0.6281% (0.01 0.02 0.02) = 1.234% kept HZ PHE 72 - HZ2 TRP 87 27.10 +/- 2.58 1.377% * 14.4733% (0.15 0.02 0.02) = 0.712% Distance limit 4.19 A violated in 20 structures by 8.96 A, eliminated. Peak unassigned. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 0.02, residual support = 0.02: HD1 TRP 49 - HZ3 TRP 87 20.40 +/- 1.84 30.580% * 22.0041% (0.99 0.02 0.02) = 48.285% kept QE PHE 95 - HZ3 TRP 87 20.65 +/- 2.29 30.697% * 10.8062% (0.49 0.02 0.02) = 23.803% kept HN THR 23 - HZ3 TRP 87 23.20 +/- 1.02 12.862% * 11.6802% (0.53 0.02 0.02) = 10.781% kept HD2 HIS 22 - HZ3 TRP 87 26.76 +/- 1.69 5.600% * 20.4937% (0.92 0.02 0.02) = 8.235% kept QD PHE 55 - HZ3 TRP 87 23.16 +/- 1.88 15.025% * 3.4254% (0.15 0.02 0.02) = 3.693% kept HD21 ASN 35 - HZ3 TRP 87 29.59 +/- 3.65 3.860% * 11.6802% (0.53 0.02 0.02) = 3.235% kept HN LEU 67 - HZ3 TRP 87 34.04 +/- 2.13 1.377% * 19.9101% (0.90 0.02 0.02) = 1.967% kept Distance limit 3.66 A violated in 20 structures by 12.73 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 4.32 +/- 0.19 99.985% * 97.7160% (0.38 3.73 22.32) = 100.000% kept HN GLU- 29 - HD1 TRP 87 21.62 +/- 1.71 0.007% * 1.1182% (0.80 0.02 0.02) = 0.000% HN GLN 30 - HD1 TRP 87 22.50 +/- 1.74 0.006% * 0.4310% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 26.09 +/- 0.83 0.002% * 0.7347% (0.53 0.02 0.02) = 0.000% Distance limit 4.65 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 = 0.02, residual support = 0.02: QD1 LEU 31 - HH2 TRP 87 17.93 +/- 3.01 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 4.78 A violated in 20 structures by 13.15 A, eliminated. Peak unassigned. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 0.02, residual support = 0.02: QD1 LEU 80 - HH2 TRP 87 10.65 +/- 0.94 64.675% * 9.4612% (0.53 1.00 0.02 0.02) = 73.929% kept QD2 LEU 80 - HH2 TRP 87 12.70 +/- 0.87 22.634% * 2.7747% (0.15 1.00 0.02 0.02) = 7.588% kept QD2 LEU 98 - HH2 TRP 87 18.04 +/- 3.39 4.705% * 9.4612% (0.53 1.00 0.02 0.02) = 5.379% kept T QD2 LEU 115 - HH2 TRP 87 22.13 +/- 2.55 1.081% * 31.4935% (0.18 10.00 0.02 0.02) = 4.114% kept QG2 VAL 41 - HH2 TRP 87 19.65 +/- 2.75 2.353% * 13.0582% (0.73 1.00 0.02 0.02) = 3.712% kept QD1 LEU 73 - HH2 TRP 87 18.80 +/- 1.65 2.576% * 8.0623% (0.45 1.00 0.02 0.02) = 2.510% kept QD2 LEU 63 - HH2 TRP 87 23.64 +/- 2.64 0.731% * 17.6268% (0.98 1.00 0.02 0.02) = 1.558% kept QD1 LEU 63 - HH2 TRP 87 21.61 +/- 2.40 1.244% * 8.0623% (0.45 1.00 0.02 0.02) = 1.212% kept Distance limit 4.63 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.651, support = 0.02, residual support = 0.02: QD1 LEU 98 - HH2 TRP 87 17.95 +/- 3.70 42.675% * 30.8031% (0.76 0.02 0.02) = 61.391% kept QG2 THR 46 - HH2 TRP 87 18.05 +/- 0.52 34.339% * 10.0504% (0.25 0.02 0.02) = 16.118% kept QD2 LEU 104 - HH2 TRP 87 22.43 +/- 4.03 10.517% * 29.2682% (0.73 0.02 0.02) = 14.375% kept QD1 ILE 19 - HH2 TRP 87 24.28 +/- 1.06 5.442% * 22.8195% (0.57 0.02 0.02) = 5.799% kept QG2 VAL 18 - HH2 TRP 87 23.22 +/- 1.07 7.027% * 7.0588% (0.18 0.02 0.02) = 2.316% kept Distance limit 4.21 A violated in 20 structures by 10.64 A, eliminated. Peak unassigned. Peak 219 (4.35, 7.71, 120.66 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.31, residual support = 69.3: T HA TRP 87 - HE3 TRP 87 3.30 +/- 0.05 99.999% * 99.8092% (0.80 10.00 3.31 69.26) = 100.000% kept HA PHE 59 - HE3 TRP 87 27.75 +/- 1.84 0.000% * 0.1203% (0.97 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HE3 TRP 87 25.98 +/- 2.99 0.001% * 0.0512% (0.41 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HE3 TRP 87 29.71 +/- 2.92 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.78 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 = 69.3: O T HB2 TRP 87 - HE3 TRP 87 2.47 +/- 0.02 100.000% * 99.0099% (1.00 10.00 3.02 69.26) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 25.43 +/- 1.43 0.000% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.53 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 = 0.905, support = 0.0194, residual support = 0.0194: T QD1 ILE 103 - HE3 TRP 87 17.48 +/- 2.86 43.772% * 76.5748% (0.95 10.00 0.02 0.02) = 95.180% kept QG2 ILE 103 - HE3 TRP 87 18.79 +/- 3.17 28.736% * 2.2507% (0.28 1.00 0.02 0.02) = 1.837% kept QG2 ILE 119 - HE3 TRP 87 25.79 +/- 2.05 4.053% * 8.0949% (1.00 1.00 0.02 0.02) = 0.932% QD2 LEU 71 - HE3 TRP 87 25.80 +/- 1.36 4.394% * 7.0218% (0.87 1.00 0.02 0.02) = 0.876% HG3 LYS+ 74 - HE3 TRP 87 23.73 +/- 0.68 8.391% * 3.0381% (0.38 1.00 0.02 0.02) = 0.724% QD2 LEU 40 - HE3 TRP 87 23.93 +/- 2.34 6.366% * 1.4177% (0.18 1.00 0.02 0.02) = 0.256% QD1 LEU 67 - HE3 TRP 87 25.67 +/- 1.64 4.288% * 1.6020% (0.20 1.00 0.02 0.02) = 0.195% Distance limit 4.73 A violated in 20 structures by 11.34 A, eliminated. Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.28, residual support = 69.3: HA TRP 87 - HD1 TRP 87 4.53 +/- 0.04 99.987% * 99.1142% (0.80 4.28 69.26) = 100.000% kept HA PHE 59 - HD1 TRP 87 24.05 +/- 1.49 0.005% * 0.5586% (0.97 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 23.97 +/- 2.28 0.005% * 0.2379% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 26.46 +/- 2.53 0.003% * 0.0893% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 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 = 4.02, residual support = 8.23: T HA VAL 83 - HD1 TRP 87 4.52 +/- 0.12 99.919% * 95.9068% (0.41 10.00 4.02 8.23) = 99.999% kept T HA VAL 24 - HD1 TRP 87 15.64 +/- 1.80 0.070% * 0.8755% (0.38 10.00 0.02 0.02) = 0.001% T HA LYS+ 38 - HD1 TRP 87 30.23 +/- 2.51 0.001% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 28.39 +/- 2.66 0.002% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 22.24 +/- 1.06 0.008% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.18 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 69.3: O HB2 TRP 87 - HD1 TRP 87 3.87 +/- 0.01 99.996% * 95.1871% (1.00 1.00 3.96 69.26) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 21.09 +/- 1.20 0.004% * 4.8129% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.56 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 3.24 +/- 0.27 99.886% * 98.2033% (1.00 10.00 3.60 22.32) = 100.000% kept HB2 ASP- 78 - HD1 TRP 87 12.20 +/- 1.77 0.111% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HD1 TRP 87 20.17 +/- 1.98 0.002% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 26.91 +/- 2.71 0.000% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 26.65 +/- 1.16 0.000% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 26.07 +/- 2.16 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 69.3: O HB3 TRP 87 - HD1 TRP 87 2.76 +/- 0.01 99.998% * 95.8678% (0.25 3.49 69.26) = 100.000% kept HG3 MET 96 - HD1 TRP 87 17.58 +/- 2.87 0.002% * 1.2487% (0.57 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 26.01 +/- 1.93 0.000% * 0.6808% (0.31 0.02 0.02) = 0.000% HG2 GLU- 36 - HD1 TRP 87 31.80 +/- 2.57 0.000% * 1.7662% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 26.74 +/- 1.49 0.000% * 0.4365% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.808, support = 3.12, residual support = 12.8: T QG2 VAL 83 - HD1 TRP 87 2.89 +/- 0.42 20.399% * 87.5446% (0.90 10.00 2.69 8.23) = 64.497% kept QD1 ILE 89 - HD1 TRP 87 2.13 +/- 0.54 79.598% * 12.3499% (0.65 1.00 3.91 21.01) = 35.503% kept QD2 LEU 31 - HD1 TRP 87 16.81 +/- 2.02 0.001% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD1 TRP 87 13.03 +/- 1.58 0.003% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.939, support = 0.775, residual support = 20.6: T QG2 ILE 89 - HD1 TRP 87 3.96 +/- 0.06 81.792% * 86.6318% (0.95 10.00 0.75 21.01) = 96.696% kept QG1 VAL 83 - HD1 TRP 87 5.18 +/- 0.43 18.205% * 13.3003% (0.73 1.00 1.50 8.23) = 3.304% kept QD1 LEU 104 - HD1 TRP 87 22.91 +/- 2.32 0.003% * 0.0679% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.443, support = 0.0197, residual support = 0.0197: QD1 LEU 80 - HZ2 TRP 87 8.69 +/- 0.86 11.808% * 12.6544% (0.53 0.02 0.02) = 75.692% kept QD2 LEU 115 - HN ILE 56 6.32 +/- 0.57 68.261% * 0.1828% (0.01 0.02 0.02) = 6.321% kept QD2 LEU 80 - HZ2 TRP 87 10.70 +/- 0.85 3.257% * 3.7111% (0.15 0.02 0.02) = 6.123% kept QD2 LEU 98 - HZ2 TRP 87 16.45 +/- 3.39 0.442% * 12.6544% (0.53 0.02 0.02) = 2.835% kept QD1 LEU 63 - HN ILE 56 8.71 +/- 0.49 10.698% * 0.4680% (0.02 0.02 0.02) = 2.536% kept QG2 VAL 41 - HZ2 TRP 87 17.89 +/- 2.75 0.202% * 17.4655% (0.73 0.02 0.02) = 1.787% kept QD2 LEU 63 - HN ILE 56 10.65 +/- 0.75 3.269% * 1.0232% (0.04 0.02 0.02) = 1.694% kept QD1 LEU 73 - HZ2 TRP 87 16.82 +/- 1.68 0.244% * 10.7834% (0.45 0.02 0.02) = 1.334% kept QD2 LEU 63 - HZ2 TRP 87 22.04 +/- 2.56 0.052% * 23.5760% (0.98 0.02 0.02) = 0.618% QD1 LEU 63 - HZ2 TRP 87 19.98 +/- 2.34 0.095% * 10.7834% (0.45 0.02 0.02) = 0.517% QD2 LEU 115 - HZ2 TRP 87 20.78 +/- 2.41 0.071% * 4.2123% (0.18 0.02 0.02) = 0.151% QD1 LEU 80 - HN ILE 56 16.51 +/- 1.89 0.388% * 0.5492% (0.02 0.02 0.02) = 0.108% QD1 LEU 73 - HN ILE 56 15.07 +/- 0.76 0.391% * 0.4680% (0.02 0.02 0.02) = 0.093% QG2 VAL 41 - HN ILE 56 16.38 +/- 0.62 0.239% * 0.7580% (0.03 0.02 0.02) = 0.092% QD2 LEU 98 - HN ILE 56 16.34 +/- 1.35 0.270% * 0.5492% (0.02 0.02 0.02) = 0.075% QD2 LEU 80 - HN ILE 56 16.01 +/- 1.03 0.313% * 0.1611% (0.01 0.02 0.02) = 0.026% Distance limit 4.95 A violated in 16 structures by 0.99 A, eliminated. Peak unassigned. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.378, support = 0.02, residual support = 0.02: QG2 VAL 43 - HZ2 TRP 87 13.97 +/- 2.06 27.340% * 71.3019% (0.45 0.02 0.02) = 79.427% kept QD1 LEU 31 - HZ2 TRP 87 16.18 +/- 3.06 13.545% * 24.5388% (0.15 0.02 0.02) = 13.542% kept QG2 VAL 43 - HN ILE 56 12.24 +/- 0.73 54.005% * 3.0944% (0.02 0.02 0.02) = 6.809% kept QD1 LEU 31 - HN ILE 56 18.13 +/- 0.75 5.110% * 1.0649% (0.01 0.02 0.02) = 0.222% Distance limit 4.61 A violated in 20 structures by 6.44 A, eliminated. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.73, support = 1.92, residual support = 59.2: HA TRP 49 - HE3 TRP 49 4.82 +/- 0.22 63.386% * 60.0877% (0.69 2.19 77.53) = 75.751% kept HA CYS 50 - HE3 TRP 49 5.52 +/- 0.78 32.380% * 37.5741% (0.87 1.09 1.88) = 24.198% kept HA ALA 47 - HE3 TRP 49 7.78 +/- 0.55 3.926% * 0.6097% (0.76 0.02 15.63) = 0.048% HA1 GLY 109 - HE3 TRP 49 12.66 +/- 0.87 0.221% * 0.6663% (0.84 0.02 0.02) = 0.003% HA VAL 108 - HE3 TRP 49 15.00 +/- 0.89 0.076% * 0.5161% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 20.90 +/- 0.80 0.010% * 0.3883% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 30.93 +/- 0.80 0.001% * 0.1579% (0.20 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.996, support = 0.02, residual support = 77.4: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.482% * 23.6887% (1.00 0.02 77.53) = 99.786% kept QE PHE 95 - HE3 TRP 49 13.18 +/- 1.89 0.461% * 8.9104% (0.38 0.02 0.02) = 0.174% HD2 HIS 22 - HE3 TRP 49 20.74 +/- 1.61 0.024% * 23.2713% (0.98 0.02 0.02) = 0.024% HN THR 23 - HE3 TRP 49 20.37 +/- 0.86 0.025% * 9.7604% (0.41 0.02 0.02) = 0.010% HN LEU 67 - HE3 TRP 49 25.28 +/- 0.87 0.007% * 19.0107% (0.80 0.02 0.02) = 0.005% HD21 ASN 35 - HE3 TRP 49 33.55 +/- 1.48 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 20 structures by 1.01 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.818, support = 0.02, residual support = 73.5: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 90.781% * 16.7579% (0.84 0.02 77.53) = 94.802% kept QD PHE 55 - HH2 TRP 49 10.73 +/- 1.25 6.720% * 6.8436% (0.34 0.02 0.02) = 2.866% kept QE PHE 95 - HH2 TRP 49 13.10 +/- 1.84 2.192% * 15.3326% (0.76 0.02 0.02) = 2.094% kept HN THR 23 - HH2 TRP 49 20.73 +/- 1.02 0.105% * 16.0651% (0.80 0.02 0.02) = 0.105% HD2 HIS 22 - HH2 TRP 49 21.96 +/- 1.51 0.078% * 13.7814% (0.69 0.02 0.02) = 0.067% HE3 TRP 27 - HH2 TRP 49 21.42 +/- 1.53 0.092% * 5.5782% (0.28 0.02 0.02) = 0.032% HN LEU 67 - HH2 TRP 49 26.31 +/- 0.55 0.024% * 20.0629% (1.00 0.02 0.02) = 0.030% HD21 ASN 35 - HH2 TRP 49 32.75 +/- 1.59 0.007% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 3.83, residual support = 67.1: HA TRP 49 - HD1 TRP 49 3.84 +/- 0.21 77.999% * 43.9936% (0.69 4.07 77.53) = 85.391% kept HA CYS 50 - HD1 TRP 49 6.02 +/- 0.96 10.168% * 40.0824% (0.87 2.94 1.88) = 10.142% kept HA ALA 47 - HD1 TRP 49 5.42 +/- 0.68 11.777% * 15.2425% (0.76 1.27 15.63) = 4.467% kept HA1 GLY 109 - HD1 TRP 49 14.31 +/- 1.57 0.032% * 0.2627% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 15.87 +/- 1.28 0.016% * 0.2035% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 18.03 +/- 0.71 0.008% * 0.1531% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 30.46 +/- 0.99 0.000% * 0.0622% (0.20 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.69, 7.13, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 0.02, residual support = 0.02: QD1 LEU 98 - HZ3 TRP 87 19.41 +/- 3.29 75.937% * 31.1453% (0.45 0.02 0.02) = 58.805% kept QG2 ILE 19 - HZ3 TRP 87 23.75 +/- 0.94 24.063% * 68.8547% (0.99 0.02 0.02) = 41.195% kept Distance limit 4.84 A violated in 20 structures by 13.48 A, eliminated. Peak unassigned. Peak 236 (0.98, 7.13, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.767, support = 0.02, residual support = 0.02: QD1 ILE 103 - HZ3 TRP 87 17.20 +/- 3.45 38.242% * 11.2532% (0.65 0.02 0.02) = 36.632% kept QG2 ILE 103 - HZ3 TRP 87 18.51 +/- 3.83 25.014% * 16.4554% (0.95 0.02 0.02) = 35.038% kept HB VAL 75 - HZ3 TRP 87 19.20 +/- 1.26 19.072% * 4.3376% (0.25 0.02 0.02) = 7.042% kept HG3 LYS+ 74 - HZ3 TRP 87 24.98 +/- 0.66 4.653% * 17.2415% (0.99 0.02 0.02) = 6.828% kept QD2 LEU 40 - HZ3 TRP 87 23.97 +/- 2.78 4.654% * 14.5299% (0.84 0.02 0.02) = 5.756% kept QD1 LEU 67 - HZ3 TRP 87 26.09 +/- 1.97 2.850% * 15.0893% (0.87 0.02 0.02) = 3.661% kept QD2 LEU 71 - HZ3 TRP 87 26.10 +/- 1.55 2.953% * 13.2941% (0.76 0.02 0.02) = 3.342% kept QG2 ILE 119 - HZ3 TRP 87 26.45 +/- 2.45 2.563% * 7.7989% (0.45 0.02 0.02) = 1.701% kept Distance limit 5.08 A violated in 20 structures by 9.26 A, eliminated. Peak unassigned. Peak 237 (1.82, 7.13, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 0.0198, residual support = 0.0198: HG2 PRO 93 - HZ3 TRP 87 18.59 +/- 2.27 38.826% * 14.0274% (0.95 0.02 0.02) = 48.363% kept HB3 PRO 52 - HZ3 TRP 87 20.09 +/- 2.11 25.250% * 7.2180% (0.49 0.02 0.02) = 16.184% kept HG12 ILE 103 - HZ3 TRP 87 22.39 +/- 4.07 14.454% * 11.3326% (0.76 0.02 0.02) = 14.545% kept QB LYS+ 102 - HZ3 TRP 87 24.76 +/- 4.07 7.548% * 11.3326% (0.76 0.02 0.02) = 7.596% kept HB VAL 41 - HZ3 TRP 87 26.22 +/- 3.00 5.139% * 13.2989% (0.90 0.02 0.02) = 6.069% kept HB2 LEU 71 - HZ3 TRP 87 28.67 +/- 2.20 3.007% * 8.9941% (0.61 0.02 0.02) = 2.402% kept QB LYS+ 66 - HZ3 TRP 87 30.96 +/- 2.15 1.830% * 14.6976% (0.99 0.02 0.02) = 2.389% kept QB LYS+ 65 - HZ3 TRP 87 31.06 +/- 1.36 1.879% * 9.5928% (0.65 0.02 0.02) = 1.600% kept HG LEU 123 - HZ3 TRP 87 34.36 +/- 2.79 0.984% * 7.2180% (0.49 0.02 0.02) = 0.631% HB3 GLN 17 - HZ3 TRP 87 34.70 +/- 1.01 1.082% * 2.2880% (0.15 0.02 0.02) = 0.220% Distance limit 5.12 A violated in 20 structures by 10.78 A, eliminated. Peak unassigned. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.87, residual support = 73.5: HN PHE 95 - QD PHE 95 3.43 +/- 0.45 100.000% *100.0000% (0.61 3.87 73.53) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 73.5: T HA PHE 95 - QD PHE 95 2.08 +/- 0.37 100.000% *100.0000% (0.98 10.00 3.44 73.53) = 100.000% kept Distance limit 4.50 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 = 4.54: HA ASP- 44 - QD PHE 95 2.97 +/- 0.93 99.430% * 93.1915% (0.90 2.00 4.54) = 99.996% kept HA ILE 103 - QD PHE 95 10.73 +/- 0.64 0.246% * 0.7546% (0.73 0.02 0.02) = 0.002% HB THR 77 - QD PHE 95 10.54 +/- 0.88 0.112% * 0.8679% (0.84 0.02 0.02) = 0.001% HA LEU 104 - QD PHE 95 11.76 +/- 0.61 0.127% * 0.2889% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.13 +/- 0.67 0.036% * 0.2056% (0.20 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.72 +/- 0.86 0.020% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 14.95 +/- 1.05 0.012% * 0.3545% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.02 +/- 1.27 0.006% * 0.6722% (0.65 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 19.38 +/- 1.05 0.004% * 0.8679% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 19.86 +/- 1.85 0.004% * 0.7546% (0.73 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 23.83 +/- 1.75 0.002% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 26.35 +/- 2.25 0.001% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.02 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.46 +/- 0.13 100.000% *100.0000% (0.97 10.00 3.00 73.53) = 100.000% kept Distance limit 4.03 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 2.69 +/- 0.11 99.919% * 99.8712% (0.99 10.00 3.31 73.53) = 100.000% kept HG2 GLN 116 - QD PHE 95 8.93 +/- 0.35 0.080% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 18.52 +/- 0.93 0.001% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 45.6: T HB VAL 107 - QD PHE 95 2.26 +/- 0.51 99.241% * 99.7392% (0.92 10.00 3.85 45.59) = 100.000% kept HB3 PHE 45 - QD PHE 95 6.67 +/- 1.09 0.596% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QE LYS+ 112 - QD PHE 95 7.24 +/- 0.45 0.154% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 12.94 +/- 1.06 0.007% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.15 +/- 0.71 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.773, support = 0.688, residual support = 3.5: HB3 ASP- 44 - QD PHE 95 4.25 +/- 1.26 55.609% * 26.9564% (0.76 0.75 4.54) = 71.704% kept HB3 PRO 93 - QD PHE 95 5.07 +/- 0.71 26.562% * 11.1542% (1.00 0.24 0.02) = 14.172% kept HB2 LEU 63 - QD PHE 95 6.29 +/- 0.70 8.417% * 26.3198% (0.65 0.87 2.27) = 10.597% kept HB VAL 42 - QD PHE 95 7.45 +/- 0.81 4.273% * 10.8869% (0.31 0.75 0.02) = 2.225% kept HG3 LYS+ 106 - QD PHE 95 8.50 +/- 0.47 1.333% * 19.1322% (0.61 0.67 0.02) = 1.219% kept HG LEU 98 - QD PHE 95 10.28 +/- 1.25 0.415% * 0.9078% (0.97 0.02 0.02) = 0.018% HB2 LYS+ 112 - QD PHE 95 9.13 +/- 0.58 0.793% * 0.4578% (0.49 0.02 0.02) = 0.017% HB3 LEU 73 - QD PHE 95 8.60 +/- 0.92 0.994% * 0.3530% (0.38 0.02 0.02) = 0.017% HG2 LYS+ 111 - QD PHE 95 8.58 +/- 0.68 1.113% * 0.2903% (0.31 0.02 0.02) = 0.015% QB ALA 124 - QD PHE 95 12.75 +/- 0.76 0.107% * 0.8436% (0.90 0.02 0.02) = 0.004% QB ALA 84 - QD PHE 95 13.10 +/- 0.99 0.080% * 0.9385% (1.00 0.02 0.02) = 0.004% HB3 LEU 80 - QD PHE 95 13.26 +/- 2.48 0.107% * 0.4949% (0.53 0.02 0.02) = 0.003% HG3 LYS+ 65 - QD PHE 95 12.59 +/- 0.91 0.110% * 0.2903% (0.31 0.02 0.02) = 0.002% HB2 LEU 31 - QD PHE 95 14.79 +/- 0.69 0.041% * 0.3530% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 102 - QD PHE 95 16.00 +/- 1.26 0.029% * 0.3867% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD PHE 95 17.00 +/- 0.60 0.016% * 0.2345% (0.25 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.02 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.6: T QG2 VAL 107 - QD PHE 95 2.25 +/- 0.50 99.926% * 99.7831% (0.99 10.00 3.86 45.59) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.51 +/- 0.64 0.037% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 10.69 +/- 0.76 0.022% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 11.21 +/- 0.67 0.015% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.963, support = 0.881, residual support = 2.46: T QD2 LEU 115 - QD PHE 95 4.32 +/- 0.32 33.966% * 80.1257% (0.99 10.00 0.60 2.55) = 70.546% kept QD1 LEU 63 - QD PHE 95 3.84 +/- 0.66 59.912% * 18.9552% (0.90 1.00 1.56 2.27) = 29.437% kept QD2 LEU 63 - QD PHE 95 5.74 +/- 0.66 5.311% * 0.0835% (0.31 1.00 0.02 2.27) = 0.011% QD1 LEU 73 - QD PHE 95 8.86 +/- 0.69 0.448% * 0.2427% (0.90 1.00 0.02 0.02) = 0.003% QD1 LEU 104 - QD PHE 95 10.30 +/- 0.60 0.165% * 0.2260% (0.84 1.00 0.02 0.02) = 0.001% QD2 LEU 80 - QD PHE 95 12.00 +/- 1.89 0.105% * 0.2652% (0.98 1.00 0.02 0.02) = 0.001% QG1 VAL 83 - QD PHE 95 12.51 +/- 2.40 0.093% * 0.1016% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.026, residual support = 0.02: T QG1 VAL 42 - QD PHE 95 4.38 +/- 0.77 91.140% * 32.8208% (0.65 10.00 0.02 0.02) = 93.553% kept QB ALA 64 - QD PHE 95 7.73 +/- 0.56 3.931% * 26.8401% (0.53 1.00 0.20 0.02) = 3.300% kept T QB ALA 47 - QD PHE 95 8.89 +/- 0.83 2.497% * 38.7732% (0.76 10.00 0.02 0.02) = 3.028% kept HG2 LYS+ 112 - QD PHE 95 8.62 +/- 1.05 2.432% * 1.5659% (0.31 1.00 0.02 0.02) = 0.119% Distance limit 4.31 A violated in 3 structures by 0.29 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.699, support = 3.38, residual support = 7.26: HA ILE 119 - HD2 HIS 122 3.29 +/- 0.78 84.509% * 46.5997% (0.73 3.14 7.82) = 82.935% kept HA THR 118 - HD2 HIS 122 4.68 +/- 0.23 15.440% * 52.4811% (0.57 4.53 4.55) = 17.065% kept HD3 PRO 58 - HD2 HIS 122 12.57 +/- 0.71 0.036% * 0.1262% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 16.04 +/- 0.45 0.010% * 0.1137% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.75 +/- 0.42 0.004% * 0.2315% (0.57 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.95 +/- 0.55 0.001% * 0.2645% (0.65 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 25.87 +/- 1.51 0.001% * 0.1833% (0.45 0.02 0.02) = 0.000% Distance limit 4.54 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 = 3.8, residual support = 73.5: O T HB2 HIS 122 - HD2 HIS 122 3.92 +/- 0.06 99.835% * 99.7225% (0.49 10.00 3.80 73.46) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 11.74 +/- 0.57 0.146% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.60 +/- 0.64 0.018% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 24.79 +/- 0.55 0.002% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.962, support = 3.96, residual support = 73.2: O T HB3 HIS 122 - HD2 HIS 122 2.85 +/- 0.07 92.839% * 85.7111% (0.97 10.00 3.95 73.46) = 98.737% kept QE LYS+ 121 - HD2 HIS 122 5.71 +/- 1.41 7.159% * 14.2189% (0.69 1.00 4.66 50.45) = 1.263% kept HG2 GLN 30 - HD2 HIS 122 19.35 +/- 0.74 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 24.73 +/- 0.57 0.000% * 0.0503% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.368, support = 0.0195, residual support = 0.0195: HB3 ASP- 105 - HD2 HIS 122 5.60 +/- 0.74 92.272% * 4.4223% (0.34 0.02 0.02) = 87.238% kept QB LYS+ 106 - HD2 HIS 122 9.56 +/- 0.69 3.919% * 8.3868% (0.65 0.02 0.02) = 7.027% kept HB ILE 56 - HD2 HIS 122 13.27 +/- 0.71 0.671% * 12.7077% (0.98 0.02 0.02) = 1.824% kept HB3 PRO 58 - HD2 HIS 122 13.50 +/- 0.91 0.743% * 7.8633% (0.61 0.02 0.02) = 1.250% kept HG3 PRO 68 - HD2 HIS 122 12.56 +/- 1.13 1.072% * 3.2327% (0.25 0.02 0.02) = 0.741% HB3 LYS+ 38 - HD2 HIS 122 16.02 +/- 1.80 0.253% * 12.9357% (1.00 0.02 0.02) = 0.701% HB ILE 103 - HD2 HIS 122 12.83 +/- 0.94 0.662% * 3.6046% (0.28 0.02 0.02) = 0.510% HB3 GLN 30 - HD2 HIS 122 17.46 +/- 0.74 0.122% * 11.9677% (0.92 0.02 0.02) = 0.313% QB LYS+ 33 - HD2 HIS 122 17.18 +/- 1.03 0.137% * 5.8124% (0.45 0.02 0.02) = 0.170% HB2 MET 92 - HD2 HIS 122 19.53 +/- 0.77 0.061% * 10.3811% (0.80 0.02 0.02) = 0.135% HG2 ARG+ 54 - HD2 HIS 122 19.77 +/- 0.93 0.063% * 4.0014% (0.31 0.02 0.02) = 0.054% QB LYS+ 81 - HD2 HIS 122 25.52 +/- 1.18 0.013% * 7.8633% (0.61 0.02 0.02) = 0.021% HB3 GLN 90 - HD2 HIS 122 26.02 +/- 0.69 0.012% * 6.8209% (0.53 0.02 0.02) = 0.017% Distance limit 4.59 A violated in 15 structures by 1.00 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.917, support = 5.75, residual support = 50.3: HB2 LYS+ 121 - HD2 HIS 122 3.76 +/- 0.43 96.146% * 69.0545% (0.92 5.77 50.45) = 98.456% kept HB2 LEU 123 - HD2 HIS 122 6.74 +/- 0.39 3.519% * 29.5816% (0.53 4.34 38.57) = 1.543% kept QD LYS+ 65 - HD2 HIS 122 12.76 +/- 1.07 0.093% * 0.2453% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 14.08 +/- 1.13 0.049% * 0.1982% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 15.80 +/- 2.23 0.032% * 0.2587% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.61 +/- 0.65 0.037% * 0.0973% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.79 +/- 0.60 0.076% * 0.0400% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.65 +/- 0.56 0.016% * 0.1468% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.65 +/- 0.93 0.023% * 0.0721% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 24.31 +/- 2.70 0.002% * 0.2542% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 18.85 +/- 0.79 0.008% * 0.0513% (0.20 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.891, support = 4.86, residual support = 50.4: HB3 LYS+ 121 - HD2 HIS 122 3.90 +/- 0.93 65.163% * 71.4729% (1.00 4.77 50.45) = 83.680% kept HD2 LYS+ 121 - HD2 HIS 122 4.66 +/- 1.60 33.403% * 27.1824% (0.34 5.31 50.45) = 16.314% kept QD LYS+ 66 - HD2 HIS 122 9.18 +/- 1.42 0.855% * 0.2181% (0.73 0.02 0.02) = 0.003% HG LEU 104 - HD2 HIS 122 8.35 +/- 1.00 0.479% * 0.2997% (1.00 0.02 0.02) = 0.003% HB3 LYS+ 111 - HD2 HIS 122 12.97 +/- 0.63 0.035% * 0.2899% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.71 +/- 1.08 0.044% * 0.0835% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 15.59 +/- 0.84 0.011% * 0.2841% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 18.13 +/- 1.45 0.005% * 0.1025% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 17.97 +/- 0.47 0.004% * 0.0669% (0.22 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.404, support = 0.861, residual support = 5.94: QG2 ILE 119 - HD2 HIS 122 5.07 +/- 0.66 19.334% * 50.5208% (0.18 1.00 1.19 7.82) = 71.667% kept QD1 LEU 67 - HD2 HIS 122 4.61 +/- 2.20 64.439% * 4.8208% (1.00 1.00 0.02 1.46) = 22.792% kept QD2 LEU 40 - HD2 HIS 122 6.13 +/- 0.86 14.515% * 4.8315% (1.00 1.00 0.02 0.02) = 5.145% kept QG2 ILE 103 - HD2 HIS 122 9.33 +/- 0.77 0.755% * 4.6627% (0.97 1.00 0.02 0.02) = 0.258% QD1 ILE 103 - HD2 HIS 122 10.85 +/- 1.39 0.812% * 1.4912% (0.31 1.00 0.02 0.02) = 0.089% T HB VAL 75 - HD2 HIS 122 17.69 +/- 1.13 0.014% * 27.3537% (0.57 10.00 0.02 0.02) = 0.027% QD2 LEU 71 - HD2 HIS 122 12.08 +/- 0.56 0.118% * 1.9863% (0.41 1.00 0.02 0.02) = 0.017% HG3 LYS+ 74 - HD2 HIS 122 17.03 +/- 0.71 0.014% * 4.3330% (0.90 1.00 0.02 0.02) = 0.004% Distance limit 4.51 A violated in 0 structures by 0.02 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.61, residual support = 38.5: QD1 LEU 123 - HD2 HIS 122 4.33 +/- 0.71 75.810% * 53.3895% (0.49 4.65 38.57) = 95.056% kept QD2 LEU 123 - HD2 HIS 122 6.81 +/- 0.53 4.491% * 45.7615% (0.49 3.98 38.57) = 4.826% kept HB3 LEU 104 - HD2 HIS 122 6.89 +/- 0.96 9.169% * 0.3944% (0.84 0.02 0.02) = 0.085% QG1 VAL 70 - HD2 HIS 122 6.25 +/- 0.71 10.130% * 0.1313% (0.28 0.02 0.02) = 0.031% QD1 LEU 71 - HD2 HIS 122 11.93 +/- 0.82 0.176% * 0.2298% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HD2 HIS 122 11.81 +/- 1.33 0.225% * 0.0934% (0.20 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 1 structures by 0.11 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 1.36, residual support = 4.55: T QG2 THR 118 - HD2 HIS 122 3.12 +/- 0.15 100.000% *100.0000% (0.69 10.00 1.36 4.55) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.02 A, kept. Peak 259 (-1.01, 8.33, 138.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.38, 7.32, 120.14 ppm): 30 chemical-shift based assignments, quality = 0.929, support = 0.743, residual support = 28.8: HB3 LEU 73 - HE3 TRP 27 3.33 +/- 0.81 90.885% * 69.4652% (0.94 0.75 29.12) = 99.040% kept HG3 LYS+ 65 - HN LEU 67 6.33 +/- 0.56 4.826% * 11.9167% (0.15 0.80 0.02) = 0.902% HB VAL 42 - HE3 TRP 27 8.42 +/- 1.03 0.724% * 1.9195% (0.97 0.02 0.02) = 0.022% QB LEU 98 - HE3 TRP 27 8.97 +/- 1.10 0.617% * 1.1087% (0.56 0.02 0.02) = 0.011% HG3 LYS+ 33 - HE3 TRP 27 10.71 +/- 1.84 0.327% * 1.9539% (0.99 0.02 0.02) = 0.010% HB3 LYS+ 74 - HE3 TRP 27 8.43 +/- 0.92 0.602% * 0.6044% (0.31 0.02 0.02) = 0.006% HG LEU 98 - HE3 TRP 27 9.99 +/- 1.67 0.890% * 0.2650% (0.13 0.02 0.02) = 0.004% HB VAL 42 - HN LEU 67 8.69 +/- 0.43 0.480% * 0.2987% (0.15 0.02 0.02) = 0.002% HB2 LEU 80 - HE3 TRP 27 12.49 +/- 4.04 0.275% * 0.3429% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 106 - HE3 TRP 27 14.46 +/- 0.78 0.024% * 1.4965% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 102 - HE3 TRP 27 16.97 +/- 1.68 0.011% * 1.8077% (0.91 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 17.37 +/- 3.26 0.011% * 1.6356% (0.83 0.02 0.02) = 0.000% QB ALA 84 - HE3 TRP 27 14.34 +/- 2.12 0.041% * 0.3875% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 14.47 +/- 1.26 0.028% * 0.4360% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.77 +/- 1.37 0.006% * 1.9195% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.75 +/- 0.53 0.031% * 0.2882% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 14.15 +/- 2.36 0.089% * 0.0847% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.70 +/- 0.73 0.030% * 0.1725% (0.09 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.73 +/- 1.60 0.018% * 0.2545% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.76 +/- 1.28 0.014% * 0.3040% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 18.96 +/- 2.00 0.006% * 0.5445% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 22.62 +/- 1.01 0.002% * 1.6986% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.77 +/- 0.43 0.021% * 0.0940% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.75 +/- 0.89 0.007% * 0.2329% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 19.04 +/- 0.84 0.005% * 0.2643% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 20.24 +/- 1.13 0.003% * 0.2813% (0.14 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 15.25 +/- 0.89 0.018% * 0.0412% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 17.39 +/- 0.59 0.008% * 0.0678% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 23.85 +/- 0.60 0.001% * 0.0603% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 25.62 +/- 2.05 0.001% * 0.0534% (0.03 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 126 with multiple volume contributions : 78 eliminated by violation filter : 27 Peaks: selected : 244 without assignment : 40 with assignment : 204 with unique assignment : 149 with multiple assignment : 55 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 : 172 Atoms with eliminated volume contribution > 2.5: HZ3 TRP 87 4.0 HZ2 TRP 87 2.8 HH2 TRP 87 3.0 QD PHE 97 3.0